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Merge branch 'master' into kk_update

This commit is contained in:
Stan Moore 2017-12-15 16:36:21 -07:00
parent 7d07f062b6 d029cb9002
commit da83feb8ca
244 changed files with 16891 additions and 1390 deletions
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11
doc/src/Section_commands.txt
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@ -637,10 +637,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"rigid/nve (o)"_fix_rigid.html, "rigid/nve (o)"_fix_rigid.html,
"rigid/nvt (o)"_fix_rigid.html, "rigid/nvt (o)"_fix_rigid.html,
"rigid/small (o)"_fix_rigid.html, "rigid/small (o)"_fix_rigid.html,
"rigid/small/nph (o)"_fix_rigid.html, "rigid/small/nph"_fix_rigid.html,
"rigid/small/npt (o)"_fix_rigid.html, "rigid/small/npt"_fix_rigid.html,
"rigid/small/nve (o)"_fix_rigid.html, "rigid/small/nve"_fix_rigid.html,
"rigid/small/nvt (o)"_fix_rigid.html, "rigid/small/nvt"_fix_rigid.html,
"setforce (k)"_fix_setforce.html, "setforce (k)"_fix_setforce.html,
"shake"_fix_shake.html, "shake"_fix_shake.html,
"spring"_fix_spring.html, "spring"_fix_spring.html,
@ -1023,7 +1023,7 @@ KOKKOS, o = USER-OMP, t = OPT.
"tri/lj"_pair_tri_lj.html, "tri/lj"_pair_tri_lj.html,
"vashishta (ko)"_pair_vashishta.html, "vashishta (ko)"_pair_vashishta.html,
"vashishta/table (o)"_pair_vashishta.html, "vashishta/table (o)"_pair_vashishta.html,
"yukawa (go)"_pair_yukawa.html, "yukawa (gok)"_pair_yukawa.html,
"yukawa/colloid (go)"_pair_yukawa_colloid.html, "yukawa/colloid (go)"_pair_yukawa_colloid.html,
"zbl (go)"_pair_zbl.html :tb(c=4,ea=c) "zbl (go)"_pair_zbl.html :tb(c=4,ea=c)
@ -1045,6 +1045,7 @@ package"_Section_start.html#start_3.
"edpd"_pair_meso.html, "edpd"_pair_meso.html,
"eff/cut"_pair_eff.html, "eff/cut"_pair_eff.html,
"exp6/rx"_pair_exp6_rx.html, "exp6/rx"_pair_exp6_rx.html,
"extep"_pair_extep.html,
"gauss/cut"_pair_gauss.html, "gauss/cut"_pair_gauss.html,
"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
"lennard/mdf"_pair_mdf.html, "lennard/mdf"_pair_mdf.html,

4
doc/src/compute_dihedral_local.txt
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@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre
Define a computation that calculates properties of individual dihedral Define a computation that calculates properties of individual dihedral
interactions. The number of datums generated, aggregated across all interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system, modified by the processors, equals the number of dihedral angles in the system, modified
group parameter as explained below. by the group parameter as explained below.
The value {phi} is the dihedral angle, as defined in the diagram on The value {phi} is the dihedral angle, as defined in the diagram on
the "dihedral_style"_dihedral_style.html doc page. the "dihedral_style"_dihedral_style.html doc page.

30
doc/src/create_atoms.txt
View File

@ -36,9 +36,9 @@ keyword = {mol} or {basis} or {remap} or {var} or {set} or {units} :l
{set} values = dim name {set} values = dim name
dim = {x} or {y} or {z} dim = {x} or {y} or {z}
name = name of variable to set with x, y, or z atom position name = name of variable to set with x, y, or z atom position
{rotate} values = Rx Ry Rz theta {rotate} values = theta Rx Ry Rz
Rx,Ry,Rz = rotation vector for single molecule
theta = rotation angle for single molecule (degrees) theta = rotation angle for single molecule (degrees)
Rx,Ry,Rz = rotation vector for single molecule
{units} value = {lattice} or {box} {units} value = {lattice} or {box}
{lattice} = the geometry is defined in lattice units {lattice} = the geometry is defined in lattice units
{box} = the geometry is defined in simulation box units :pre {box} = the geometry is defined in simulation box units :pre
@ -227,28 +227,30 @@ the sinusoid would appear to be "smoother". Also note the use of the
converts lattice spacings to distance. Click on the image for a converts lattice spacings to distance. Click on the image for a
larger version. larger version.
dimension 2
variable x equal 100 variable x equal 100
variable y equal 25 variable y equal 25
lattice hex 0.8442 lattice hex 0.8442
region box block 0 $x 0 $y -0.5 0.5 region box block 0 $x 0 $y -0.5 0.5
create_box 1 box :pre create_box 1 box :pre
variable xx equal 0.0 variable xx internal 0.0
variable yy equal 0.0 variable yy internal 0.0
variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0" variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0"
create_atoms 1 box var v set x xx set y yy :pre create_atoms 1 box var v set x xx set y yy
write_dump all atom sinusoid.lammpstrj :pre
:c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)
The {rotate} keyword can be used with the {single} style, when adding The {rotate} keyword can only be used with the {single} style and
a single molecule to specify the orientation at which the molecule is when adding a single molecule. It allows to specify the orientation
inserted. The axis of rotation is determined by the rotation vector at which the molecule is inserted. The axis of rotation is
(Rx,Ry,Rz) that goes through the insertion point. The specified determined by the rotation vector (Rx,Ry,Rz) that goes through the
{theta} determines the angle of rotation around that axis. Note that insertion point. The specified {theta} determines the angle of
the direction of rotation for the atoms around the rotation axis is rotation around that axis. Note that the direction of rotation for
consistent with the right-hand rule: if your right-hand's thumb points the atoms around the rotation axis is consistent with the right-hand
along {R}, then your fingers wrap around the axis in the direction of rule: if your right-hand's thumb points along {R}, then your fingers
rotation. wrap around the axis in the direction of rotation.
The {units} keyword determines the meaning of the distance units used The {units} keyword determines the meaning of the distance units used
to specify the coordinates of the one particle created by the {single} to specify the coordinates of the one particle created by the {single}

2
doc/src/create_bonds.txt
View File

@ -18,7 +18,7 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l
group2-ID = ID of second group, bonds will be between atoms in the 2 groups group2-ID = ID of second group, bonds will be between atoms in the 2 groups
btype = bond type of created bonds btype = bond type of created bonds
rmin = minimum distance between pair of atoms to bond together rmin = minimum distance between pair of atoms to bond together
rmax = minimum distance between pair of atoms to bond together rmax = maximum distance between pair of atoms to bond together
{single/bond} args = btype batom1 batom2 {single/bond} args = btype batom1 batom2
btype = bond type of new bond btype = bond type of new bond
batom1,batom2 = atom IDs for two atoms in bond batom1,batom2 = atom IDs for two atoms in bond

6
doc/src/fix_rigid.txt
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@ -7,11 +7,17 @@
:line :line
fix rigid command :h3 fix rigid command :h3
fix rigid/omp command :h3
fix rigid/nve command :h3 fix rigid/nve command :h3
fix rigid/nve/omp command :h3
fix rigid/nvt command :h3 fix rigid/nvt command :h3
fix rigid/nvt/omp command :h3
fix rigid/npt command :h3 fix rigid/npt command :h3
fix rigid/npt/omp command :h3
fix rigid/nph command :h3 fix rigid/nph command :h3
fix rigid/nph/omp command :h3
fix rigid/small command :h3 fix rigid/small command :h3
fix rigid/small/omp command :h3
fix rigid/nve/small command :h3 fix rigid/nve/small command :h3
fix rigid/nvt/small command :h3 fix rigid/nvt/small command :h3
fix rigid/npt/small command :h3 fix rigid/npt/small command :h3

1
doc/src/lammps.book
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@ -443,6 +443,7 @@ pair_edip.html
pair_eff.html pair_eff.html
pair_eim.html pair_eim.html
pair_exp6_rx.html pair_exp6_rx.html
pair_extep.html
pair_gauss.html pair_gauss.html
pair_gayberne.html pair_gayberne.html
pair_gran.html pair_gran.html

40
doc/src/pair_extep.txt Normal file
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@ -0,0 +1,40 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style extep command :h3
[Syntax:]
pair_style extep :pre
[Examples:]
pair_style extep
pair_coeff * * BN.extep B N :pre
[Description:]
Style {extep} computes the Extended Tersoff Potential (ExTeP)
interactions as described in "(Los2017)"_#Los2017.
:line
[Restrictions:] none
[Related commands:]
"pair_tersoff" pair_tersoff.html
[Default:] none
:line
:link(Los2017)
[(Los2017)] J. H. Los et al. "Extended Tersoff potential for boron nitride:
Energetics and elastic properties of pristine and defective h-BN",
Phys. Rev. B 96 (184108), 2017.

1
doc/src/pair_yukawa.txt
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@ -9,6 +9,7 @@
pair_style yukawa command :h3 pair_style yukawa command :h3
pair_style yukawa/gpu command :h3 pair_style yukawa/gpu command :h3
pair_style yukawa/omp command :h3 pair_style yukawa/omp command :h3
pair_style yukawa/kk command :h3
[Syntax:] [Syntax:]

1
doc/src/pairs.txt
View File

@ -32,6 +32,7 @@ Pair Styles :h1
pair_eff pair_eff
pair_eim pair_eim
pair_exp6_rx pair_exp6_rx
pair_extep
pair_gauss pair_gauss
pair_gayberne pair_gayberne
pair_gran pair_gran

13
doc/src/print.txt
View File

@ -14,10 +14,11 @@ print string keyword value :pre
string = text string to print, which may contain variables :ulb,l string = text string to print, which may contain variables :ulb,l
zero or more keyword/value pairs may be appended :l zero or more keyword/value pairs may be appended :l
keyword = {file} or {append} or {screen} :l keyword = {file} or {append} or {screen} or {universe} :l
{file} value = filename {file} value = filename
{append} value = filename {append} value = filename
{screen} value = {yes} or {no} :pre {screen} value = {yes} or {no}
{universe} value = {yes} or {no} :pre
:ule :ule
[Examples:] [Examples:]
@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat
print Vol=$v append info.dat screen no print Vol=$v append info.dat screen no
print "The system volume is now $v" print "The system volume is now $v"
print 'The system volume is now $v' print 'The system volume is now $v'
print "NEB calculation 1 complete" screen no universe yes
print """ print """
System volume = $v System volume = $v
System temperature = $t System temperature = $t
@ -49,6 +51,11 @@ it does not exist.
If the {screen} keyword is used, output to the screen and logfile can If the {screen} keyword is used, output to the screen and logfile can
be turned on or off as desired. be turned on or off as desired.
If the {universe} keyword is used, output to the global screen and
logfile can be turned on or off as desired. In multi-partition
calculations, the {screen} option and the corresponding output only
apply to the screen and logfile of the individual partition.
If you want the print command to be executed multiple times (with If you want the print command to be executed multiple times (with
changing variable values), there are 3 options. First, consider using changing variable values), there are 3 options. First, consider using
the "fix print"_fix_print.html command, which will print a string the "fix print"_fix_print.html command, which will print a string
@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a
[Default:] [Default:]
The option defaults are no file output and screen = yes. The option defaults are no file output, screen = yes, and universe = no.

12
doc/src/replicate.txt
View File

@ -10,9 +10,11 @@ replicate command :h3
[Syntax:] [Syntax:]
replicate nx ny nz :pre replicate nx ny nz {keyword} :pre
nx,ny,nz = replication factors in each dimension :ul nx,ny,nz = replication factors in each dimension :ulb
optional {keyword} = {bbox} :l
{bbox} = only check atoms in replicas that overlap with a processor's subdomain :ule
[Examples:] [Examples:]
@ -43,6 +45,12 @@ file that crosses a periodic boundary should be between two atoms with
image flags that differ by 1. This will allow the bond to be image flags that differ by 1. This will allow the bond to be
unwrapped appropriately. unwrapped appropriately.
The optional keyword {bbox} uses a bounding box to only check atoms
in replicas that overlap with a processor's subdomain when assigning
atoms to processors, and thus can result in substantial speedups for
calculations using a large number of processors. It does require
temporarily using more memory.
[Restrictions:] [Restrictions:]
A 2d simulation cannot be replicated in the z dimension. A 2d simulation cannot be replicated in the z dimension.

116
examples/USER/misc/extep/BN.data Normal file
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@ -0,0 +1,116 @@
info: BN sample with r_BN=1.45
100 atoms
2 atom types
0.0 21.75000000 xlo xhi
0.0 12.55736835 ylo yhi
0.0 50.00000000 zlo zhi
Masses
1 10.811
2 14.0067
Atoms
1 1 0.00000000 0.00000000 0.00000000
2 2 1.45000000 0.00000000 0.00000000
3 1 2.17500000 1.25573684 0.00000000
4 2 3.62500000 1.25573684 0.00000000
5 1 0.00000000 2.51147367 0.00000000
6 2 1.45000000 2.51147367 0.00000000
7 1 2.17500000 3.76721051 0.00000000
8 2 3.62500000 3.76721051 0.00000000
9 1 0.00000000 5.02294734 0.00000000
10 2 1.45000000 5.02294734 0.00000000
11 1 2.17500000 6.27868418 0.00000000
12 2 3.62500000 6.27868418 0.00000000
13 1 0.00000000 7.53442101 0.00000000
14 2 1.45000000 7.53442101 0.00000000
15 1 2.17500000 8.79015785 0.00000000
16 2 3.62500000 8.79015785 0.00000000
17 1 0.00000000 10.04589468 0.00000000
18 2 1.45000000 10.04589468 0.00000000
19 1 2.17500000 11.30163152 0.00000000
20 2 3.62500000 11.30163152 0.00000000
21 1 4.35000000 0.00000000 0.00000000
22 2 5.80000000 0.00000000 0.00000000
23 1 6.52500000 1.25573684 0.00000000
24 2 7.97500000 1.25573684 0.00000000
25 1 4.35000000 2.51147367 0.00000000
26 2 5.80000000 2.51147367 0.00000000
27 1 6.52500000 3.76721051 0.00000000
28 2 7.97500000 3.76721051 0.00000000
29 1 4.35000000 5.02294734 0.00000000
30 2 5.80000000 5.02294734 0.00000000
31 1 6.52500000 6.27868418 0.00000000
32 2 7.97500000 6.27868418 0.00000000
33 1 4.35000000 7.53442101 0.00000000
34 2 5.80000000 7.53442101 0.00000000
35 1 6.52500000 8.79015785 0.00000000
36 2 7.97500000 8.79015785 0.00000000
37 1 4.35000000 10.04589468 0.00000000
38 2 5.80000000 10.04589468 0.00000000
39 1 6.52500000 11.30163152 0.00000000
40 2 7.97500000 11.30163152 0.00000000
41 1 8.70000000 0.00000000 0.00000000
42 2 10.15000000 0.00000000 0.00000000
43 1 10.87500000 1.25573684 0.00000000
44 2 12.32500000 1.25573684 0.00000000
45 1 8.70000000 2.51147367 0.00000000
46 2 10.15000000 2.51147367 0.00000000
47 1 10.87500000 3.76721051 0.00000000
48 2 12.32500000 3.76721051 0.00000000
49 1 8.70000000 5.02294734 0.00000000
50 2 10.15000000 5.02294734 0.00000000
51 1 10.87500000 6.27868418 0.00000000
52 2 12.32500000 6.27868418 0.00000000
53 1 8.70000000 7.53442101 0.00000000
54 2 10.15000000 7.53442101 0.00000000
55 1 10.87500000 8.79015785 0.00000000
56 2 12.32500000 8.79015785 0.00000000
57 1 8.70000000 10.04589468 0.00000000
58 2 10.15000000 10.04589468 0.00000000
59 1 10.87500000 11.30163152 0.00000000
60 2 12.32500000 11.30163152 0.00000000
61 1 13.05000000 0.00000000 0.00000000
62 2 14.50000000 0.00000000 0.00000000
63 1 15.22500000 1.25573684 0.00000000
64 2 16.67500000 1.25573684 0.00000000
65 1 13.05000000 2.51147367 0.00000000
66 2 14.50000000 2.51147367 0.00000000
67 1 15.22500000 3.76721051 0.00000000
68 2 16.67500000 3.76721051 0.00000000
69 1 13.05000000 5.02294734 0.00000000
70 2 14.50000000 5.02294734 0.00000000
71 1 15.22500000 6.27868418 0.00000000
72 2 16.67500000 6.27868418 0.00000000
73 1 13.05000000 7.53442101 0.00000000
74 2 14.50000000 7.53442101 0.00000000
75 1 15.22500000 8.79015785 0.00000000
76 2 16.67500000 8.79015785 0.00000000
77 1 13.05000000 10.04589468 0.00000000
78 2 14.50000000 10.04589468 0.00000000
79 1 15.22500000 11.30163152 0.00000000
80 2 16.67500000 11.30163152 0.00000000
81 1 17.40000000 0.00000000 0.00000000
82 2 18.85000000 0.00000000 0.00000000
83 1 19.57500000 1.25573684 0.00000000
84 2 21.02500000 1.25573684 0.00000000
85 1 17.40000000 2.51147367 0.00000000
86 2 18.85000000 2.51147367 0.00000000
87 1 19.57500000 3.76721051 0.00000000
88 2 21.02500000 3.76721051 0.00000000
89 1 17.40000000 5.02294734 0.00000000
90 2 18.85000000 5.02294734 0.00000000
91 1 19.57500000 6.27868418 0.00000000
92 2 21.02500000 6.27868418 0.00000000
93 1 17.40000000 7.53442101 0.00000000
94 2 18.85000000 7.53442101 0.00000000
95 1 19.57500000 8.79015785 0.00000000
96 2 21.02500000 8.79015785 0.00000000
97 1 17.40000000 10.04589468 0.00000000
98 2 18.85000000 10.04589468 0.00000000
99 1 19.57500000 11.30163152 0.00000000
100 2 21.02500000 11.30163152 0.00000000

29
examples/USER/misc/extep/in.extep-bn Normal file
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@ -0,0 +1,29 @@
# Initialization
units metal
boundary p p p
atom_style atomic
processors * * 1
# System and atom definition
read_data BN.data # read lammps data file
# Neighbor update settings
neighbor 2.0 bin
neigh_modify every 1
neigh_modify delay 0
neigh_modify check yes
# Potential
pair_style extep
pair_coeff * * ../../../../potentials/BN.extep B N
# Output
thermo 10
thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
thermo_modify line one format float %14.8g
# Setup NPT MD run
timestep 0.0001 # ps
velocity all create 300.0 12345
fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
run 1000

180
examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 Normal file
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@ -0,0 +1,180 @@
LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# Initialization
units metal
boundary p p p
atom_style atomic
processors * * 1
# System and atom definition
read_data BN.data # read lammps data file
orthogonal box = (0 0 0) to (21.75 12.5574 50)
1 by 1 by 1 MPI processor grid
reading atoms ...
100 atoms
# Neighbor update settings
neighbor 2.0 bin
neigh_modify every 1
neigh_modify delay 0
neigh_modify check yes
# Potential
pair_style extep
pair_coeff * * ../../../../potentials/BN.extep B N
Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28
# Output
thermo 10
thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
thermo_modify line one format float %14.8g
# Setup NPT MD run
timestep 0.0001 # ps
velocity all create 300.0 12345
fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
run 1000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.2
ghost atom cutoff = 4.2
binsize = 2.1, bins = 11 6 24
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair extep, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.97 | 2.97 | 2.97 Mbytes
Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz
0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163
10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669
20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466
30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774
40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816
50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356
60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563
70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845
80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581
90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017
100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002
110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026
120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543
130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885
140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692
150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431
160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423
170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931
180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042
190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617
200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732
210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782
220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678
230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768
240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858
250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868
260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734
270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105
280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327
290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636
300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956
310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897
320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258
330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433
340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049
350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178
360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702
370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158
380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259
390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214
400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087
410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966
420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469
430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249
440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885
450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503
460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423
470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548
480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781
490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169
500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918
510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822
520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391
530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114
540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824
550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851
560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742
570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914
580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617
590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153
600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957
610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573
620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607
630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477
640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539
650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368
660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883
670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717
680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066
690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586
700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051
710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491
720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637
730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762
740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622
750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492
760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106
770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677
780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407
790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114
800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405
810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795
820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929
830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861
840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538
850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393
860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062
870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117
880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401
890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884
900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525
910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974
920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207
930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745
940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758
950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818
960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256
970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162
980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179
990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737
1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697
Loop time of 0.463574 on 1 procs for 1000 steps with 100 atoms
Performance: 18.638 ns/day, 1.288 hours/ns, 2157.152 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 96.59
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.50
Output | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.34
Modify | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.29
Other | | 0.001331 | | | 0.29
Nlocal: 100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 360 ave 360 max 360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1800 ave 1800 max 1800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1800
Ave neighs/atom = 18
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

180
examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 Normal file
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LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# Initialization
units metal
boundary p p p
atom_style atomic
processors * * 1
# System and atom definition
read_data BN.data # read lammps data file
orthogonal box = (0 0 0) to (21.75 12.5574 50)
2 by 2 by 1 MPI processor grid
reading atoms ...
100 atoms
# Neighbor update settings
neighbor 2.0 bin
neigh_modify every 1
neigh_modify delay 0
neigh_modify check yes
# Potential
pair_style extep
pair_coeff * * ../../../../potentials/BN.extep B N
Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28
# Output
thermo 10
thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
thermo_modify line one format float %14.8g
# Setup NPT MD run
timestep 0.0001 # ps
velocity all create 300.0 12345
fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
run 1000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.2
ghost atom cutoff = 4.2
binsize = 2.1, bins = 11 6 24
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair extep, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.943 | 2.943 | 2.943 Mbytes
Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz
0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163
10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669
20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466
30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774
40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816
50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356
60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563
70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845
80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581
90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017
100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002
110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026
120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543
130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885
140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692
150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431
160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423
170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931
180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042
190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617
200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732
210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782
220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678
230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768
240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858
250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868
260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734
270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105
280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327
290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636
300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956
310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897
320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258
330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433
340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049
350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178
360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702
370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158
380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259
390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214
400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087
410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966
420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469
430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249
440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885
450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503
460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423
470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548
480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781
490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169
500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918
510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822
520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391
530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114
540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824
550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851
560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742
570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914
580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617
590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153
600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957
610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573
620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607
630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477
640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539
650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368
660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883
670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717
680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066
690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586
700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051
710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491
720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637
730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762
740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622
750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492
760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106
770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677
780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407
790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114
800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405
810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795
820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929
830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861
840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538
850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393
860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062
870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117
880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401
890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884
900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525
910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974
920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207
930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745
940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758
950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818
960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256
970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162
980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179
990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737
1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697
Loop time of 0.174508 on 4 procs for 1000 steps with 100 atoms
Performance: 49.511 ns/day, 0.485 hours/ns, 5730.393 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12409 | 0.12834 | 0.13408 | 1.1 | 73.54
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.016369 | 0.021358 | 0.025324 | 2.7 | 12.24
Output | 0.0023892 | 0.0025101 | 0.0028272 | 0.4 | 1.44
Modify | 0.01733 | 0.018302 | 0.018958 | 0.5 | 10.49
Other | | 0.003995 | | | 2.29
Nlocal: 25 ave 26 max 24 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 179 ave 180 max 178 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 450 ave 468 max 432 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1800
Ave neighs/atom = 18
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00

11
examples/gcmc/in.gcmc.co2
View File

@ -67,6 +67,15 @@ variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
# atom counts
variable carbon atom "type==1"
variable oxygen atom "type==2"
group carbon dynamic all var carbon
group oxygen dynamic all var oxygen
variable nC equal count(carbon)
variable nO equal count(oxygen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -74,7 +83,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000 thermo 1000
# run # run

11
examples/gcmc/in.gcmc.h2o
View File

@ -72,6 +72,15 @@ variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
h2omol tfac_insert ${tfac} group h2o shake wshake h2omol tfac_insert ${tfac} group h2o shake wshake
# atom counts
variable oxygen atom "type==1"
variable hydrogen atom "type==2"
group oxygen dynamic all var oxygen
group hydrogen dynamic all var hydrogen
variable nO equal count(oxygen)
variable nH equal count(hydrogen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -79,7 +88,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000 thermo 1000
# run # run

11
examples/gcmc/in.gcmc.lj
View File

@ -33,6 +33,12 @@ mass * 1.0
fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
# atom count
variable type1 atom "type==1"
group type1 dynamic all var type1
variable n1 equal count(type1)
# averaging # averaging
variable rho equal density variable rho equal density
@ -40,10 +46,11 @@ variable p equal press
variable nugget equal 1.0e-8 variable nugget equal 1.0e-8
variable lambda equal 1.0 variable lambda equal 1.0
variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget}) variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1] variable rhoav equal f_ave[1]
variable pav equal f_ave[2] variable pav equal f_ave[2]
variable muexav equal f_ave[3] variable muexav equal f_ave[3]
variable n1av equal f_ave[4]
# output # output
@ -51,7 +58,7 @@ variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget}) variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000 thermo 1000
# run # run

82
examples/gcmc/log.6Jul17.gcmc.co2.g++.1 → examples/gcmc/log.23Oct17.gcmc.co2.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics # GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model # Rigid CO2 TraPPE model
@ -46,6 +46,7 @@ Read molecule co2mol:
0 impropers with 0 types 0 impropers with 0 types
create_atoms 0 box mol co2mol 464563 units box create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms Created 24 atoms
Time spent = 0.00196958 secs
# rigid CO2 TraPPE model # rigid CO2 TraPPE model
@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
# atom counts
variable carbon atom "type==1"
variable oxygen atom "type==2"
group carbon dynamic all var carbon
dynamic group carbon defined
group oxygen dynamic all var oxygen
dynamic group oxygen defined
variable nC equal count(carbon)
variable nO equal count(oxygen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000 thermo 1000
# run # run
@ -124,45 +136,45 @@ Neighbor list info ...
stencil: half/bin/3d/newton stencil: half/bin/3d/newton
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 8 16
2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 10 20
3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 7 14
4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 9 18
5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 9 18
6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 10 20
7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 12 24
8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 8 16
9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 1 2
10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 13 26
11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 11 22
12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 0 0
13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 2 4
14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 5 10
15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 9 18
16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 12 24
17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 10 20
18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 3 6
19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 8 16
20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 10 20
Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms Loop time of 20.6928 on 1 procs for 20000 steps with 30 atoms
Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s Performance: 83.507 ns/day, 0.287 hours/ns, 966.519 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.5352 | 2.5352 | 2.5352 | 0.0 | 12.58 Pair | 2.5462 | 2.5462 | 2.5462 | 0.0 | 12.30
Bond | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.13 Bond | 0.029783 | 0.029783 | 0.029783 | 0.0 | 0.14
Kspace | 0.25 | 0.25 | 0.25 | 0.0 | 1.24 Kspace | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.26
Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.51 Neigh | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.52
Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 1.14 Comm | 0.23409 | 0.23409 | 0.23409 | 0.0 | 1.13
Output | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01 Output | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.01
Modify | 16.957 | 16.957 | 16.957 | 0.0 | 84.14 Modify | 17.458 | 17.458 | 17.458 | 0.0 | 84.37
Other | | 0.05061 | | | 0.25 Other | | 0.05433 | | | 0.26
Nlocal: 30 ave 30 max 30 min Nlocal: 30 ave 30 max 30 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

84
examples/gcmc/log.6Jul17.gcmc.co2.g++.4 → examples/gcmc/log.23Oct17.gcmc.co2.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics # GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model # Rigid CO2 TraPPE model
@ -46,6 +46,7 @@ Read molecule co2mol:
0 impropers with 0 types 0 impropers with 0 types
create_atoms 0 box mol co2mol 464563 units box create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms Created 24 atoms
Time spent = 0.00261331 secs
# rigid CO2 TraPPE model # rigid CO2 TraPPE model
@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
# atom counts
variable carbon atom "type==1"
variable oxygen atom "type==2"
group carbon dynamic all var carbon
dynamic group carbon defined
group oxygen dynamic all var oxygen
dynamic group oxygen defined
variable nC equal count(carbon)
variable nO equal count(oxygen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000 thermo 1000
# run # run
@ -124,45 +136,45 @@ Neighbor list info ...
stencil: half/bin/3d/newton stencil: half/bin/3d/newton
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 8 16
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289) WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 5 10
2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 3 6
3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 13 26
4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 14 28
5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 14 28
6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 15 30
7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 15 30
8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 13 26
9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 15 30
10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 14 28
11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 15 30
12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 15 30
13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 15 30
14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 14 28
15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 14 28
16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 14 28
17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 14 28
18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 15 30
19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 15 30
20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 15 30
Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms Loop time of 32.4481 on 4 procs for 20000 steps with 45 atoms
Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s Performance: 53.254 ns/day, 0.451 hours/ns, 616.369 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 1.1546 | 1.6687 | 2.1338 | 29.5 | 5.24 Pair | 1.1687 | 1.6702 | 2.1864 | 30.8 | 5.15
Bond | 0.019769 | 0.020369 | 0.02132 | 0.4 | 0.06 Bond | 0.018828 | 0.020035 | 0.020975 | 0.6 | 0.06
Kspace | 0.53392 | 0.99911 | 1.5116 | 37.8 | 3.14 Kspace | 0.57506 | 1.0931 | 1.5898 | 37.7 | 3.37
Neigh | 0.06737 | 0.067842 | 0.068412 | 0.2 | 0.21 Neigh | 0.068863 | 0.069524 | 0.070128 | 0.2 | 0.21
Comm | 1.9408 | 1.9582 | 1.9733 | 1.1 | 6.15 Comm | 2.0735 | 2.0865 | 2.0979 | 0.7 | 6.43
Output | 0.0019503 | 0.0020472 | 0.0022476 | 0.3 | 0.01 Output | 0.0025017 | 0.0025966 | 0.0027781 | 0.2 | 0.01
Modify | 26.974 | 26.99 | 27.001 | 0.2 | 84.77 Modify | 27.335 | 27.344 | 27.363 | 0.2 | 84.27
Other | | 0.1322 | | | 0.42 Other | | 0.1621 | | | 0.50
Nlocal: 11.25 ave 14 max 8 min Nlocal: 11.25 ave 14 max 8 min
Histogram: 1 0 0 0 0 1 1 0 0 1 Histogram: 1 0 0 0 0 1 1 0 0 1
@ -177,4 +189,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20394 Neighbor list builds = 20394
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:31 Total wall time: 0:00:32

124
examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 → examples/gcmc/log.23Oct17.gcmc.h2o.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake # fix gcmc example with fix shake
@ -51,6 +51,7 @@ Read molecule h2omol:
0 impropers with 0 types 0 impropers with 0 types
create_atoms 0 box mol h2omol 464563 units box create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms Created 24 atoms
Time spent = 0.00201297 secs
# rigid SPC/E water model # rigid SPC/E water model
@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 338 -4.1890564 9.2628112e-06 18.98377 739.06991 0 338 -4.1890564 9.2628112e-06 18.98377 739.06991
100 338 -30.182886 0.85607237 -6.1539961 -2535.3207 100 338 -30.182886 0.85607237 -6.1539961 -2535.3207
Loop time of 0.0525794 on 1 procs for 100 steps with 24 atoms Loop time of 0.0507543 on 1 procs for 100 steps with 24 atoms
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
@ -116,14 +117,14 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.044199 | 0.044199 | 0.044199 | 0.0 | 84.06 Pair | 0.042597 | 0.042597 | 0.042597 | 0.0 | 83.93
Bond | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.93 Bond | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.94
Kspace | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 6.02 Kspace | 0.0031135 | 0.0031135 | 0.0031135 | 0.0 | 6.13
Neigh | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.88 Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90
Comm | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 6.49 Comm | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 6.50
Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04 Output | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.03
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0008333 | | | 1.58 Other | | 0.0007946 | | | 1.57
Nlocal: 24 ave 24 max 24 min Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 518.26667 -30.182886 0 -7.0100684 993.1985 0 518.26667 -30.182886 0 -7.0100684 993.1985
1000 326.9865 -62.258445 0 -47.638175 -5.3440813 1000 326.9865 -62.258445 0 -47.638175 -5.3440813
Loop time of 0.14263 on 1 procs for 1000 steps with 24 atoms Loop time of 0.141449 on 1 procs for 1000 steps with 24 atoms
Performance: 605.764 ns/day, 0.040 hours/ns, 7011.155 timesteps/s Performance: 610.819 ns/day, 0.039 hours/ns, 7069.663 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.10849 | 0.10849 | 0.10849 | 0.0 | 76.07 Pair | 0.10788 | 0.10788 | 0.10788 | 0.0 | 76.27
Bond | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.11 Bond | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.13
Kspace | 0.01205 | 0.01205 | 0.01205 | 0.0 | 8.45 Kspace | 0.011867 | 0.011867 | 0.011867 | 0.0 | 8.39
Neigh | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 3.27 Neigh | 0.0045254 | 0.0045254 | 0.0045254 | 0.0 | 3.20
Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 8.08 Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 7.97
Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Output | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.01
Modify | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 2.64 Modify | 0.00383 | 0.00383 | 0.00383 | 0.0 | 2.71
Other | | 0.001957 | | | 1.37 Other | | 0.001868 | | | 1.32
Nlocal: 24 ave 24 max 24 min Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake
# atom counts
variable oxygen atom "type==1"
variable hydrogen atom "type==2"
group oxygen dynamic all var oxygen
dynamic group oxygen defined
group hydrogen dynamic all var hydrogen
dynamic group hydrogen defined
variable nO equal count(oxygen)
variable nH equal count(hydrogen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000 thermo 1000
# run # run
@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 8 16
2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 25 50
3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 30 60
4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 33 66
5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 34 68
6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 34 68
7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 34 68
8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 34 68
9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 34 68
10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 34 68
11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 34 68
12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 34 68
13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 34 68
14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 34 68
15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 35 70
16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 35 70
17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 35 70
18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 35 70
19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 35 70
20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 36 72
21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 36 72
Loop time of 226.155 on 1 procs for 20000 steps with 108 atoms Loop time of 220.662 on 1 procs for 20000 steps with 108 atoms
Performance: 7.641 ns/day, 3.141 hours/ns, 88.435 timesteps/s Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 38.053 | 38.053 | 38.053 | 0.0 | 16.83 Pair | 37.459 | 37.459 | 37.459 | 0.0 | 16.98
Bond | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.04 Bond | 0.087067 | 0.087067 | 0.087067 | 0.0 | 0.04
Kspace | 0.92778 | 0.92778 | 0.92778 | 0.0 | 0.41 Kspace | 0.90234 | 0.90234 | 0.90234 | 0.0 | 0.41
Neigh | 1.2619 | 1.2619 | 1.2619 | 0.0 | 0.56 Neigh | 1.2299 | 1.2299 | 1.2299 | 0.0 | 0.56
Comm | 0.97483 | 0.97483 | 0.97483 | 0.0 | 0.43 Comm | 0.95437 | 0.95437 | 0.95437 | 0.0 | 0.43
Output | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.00 Output | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.00
Modify | 184.68 | 184.68 | 184.68 | 0.0 | 81.66 Modify | 179.85 | 179.85 | 179.85 | 0.0 | 81.51
Other | | 0.171 | | | 0.08 Other | | 0.1754 | | | 0.08
Nlocal: 108 ave 108 max 108 min Nlocal: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0
@ -278,4 +290,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20439 Neighbor list builds = 20439
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:03:46 Total wall time: 0:03:40

120
examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 → examples/gcmc/log.23Oct17.gcmc.h2o.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake # fix gcmc example with fix shake
@ -51,6 +51,7 @@ Read molecule h2omol:
0 impropers with 0 types 0 impropers with 0 types
create_atoms 0 box mol h2omol 464563 units box create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms Created 24 atoms
Time spent = 0.00174451 secs
# rigid SPC/E water model # rigid SPC/E water model
@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791
100 338 -15.742442 0.14954269 7.579918 -637.49568 100 338 -15.742442 0.14954269 7.579918 -637.49568
Loop time of 0.0828406 on 4 procs for 100 steps with 24 atoms Loop time of 0.0566185 on 4 procs for 100 steps with 24 atoms
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = max iterations Stopping criterion = max iterations
@ -116,14 +117,14 @@ Minimization stats:
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.012844 | 0.025471 | 0.047008 | 8.1 | 30.75 Pair | 0.0085177 | 0.016083 | 0.026787 | 5.3 | 28.41
Bond | 0.00038934 | 0.00046468 | 0.00054336 | 0.0 | 0.56 Bond | 0.00022459 | 0.00031394 | 0.00037575 | 0.0 | 0.55
Kspace | 0.0061138 | 0.027556 | 0.04014 | 7.8 | 33.26 Kspace | 0.0049062 | 0.014122 | 0.02044 | 5.0 | 24.94
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.023276 | 0.023636 | 0.023804 | 0.1 | 28.53 Comm | 0.018515 | 0.02086 | 0.023246 | 1.2 | 36.84
Output | 3.171e-05 | 3.3557e-05 | 3.8147e-05 | 0.0 | 0.04 Output | 2.4796e-05 | 2.6047e-05 | 2.9802e-05 | 0.0 | 0.05
Modify | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.00568 | | | 6.86 Other | | 0.005213 | | | 9.21
Nlocal: 6 ave 8 max 3 min Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 1 0 0 0 0 2 Histogram: 1 0 0 0 1 0 0 0 0 2
@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 518.26667 -15.742442 0 7.4303753 -613.0781 0 518.26667 -15.742442 0 7.4303753 -613.0781
1000 369.81793 -54.202686 0 -37.667331 294.98823 1000 369.81793 -54.202686 0 -37.667331 294.98823
Loop time of 0.199641 on 4 procs for 1000 steps with 24 atoms Loop time of 0.154891 on 4 procs for 1000 steps with 24 atoms
Performance: 432.777 ns/day, 0.055 hours/ns, 5008.996 timesteps/s Performance: 557.810 ns/day, 0.043 hours/ns, 6456.135 timesteps/s
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.017161 | 0.034988 | 0.05833 | 8.0 | 17.53 Pair | 0.0154 | 0.028993 | 0.040525 | 5.5 | 18.72
Bond | 0.00017357 | 0.00021374 | 0.00027347 | 0.0 | 0.11 Bond | 0.00016999 | 0.0001902 | 0.00023293 | 0.0 | 0.12
Kspace | 0.018025 | 0.044624 | 0.065613 | 8.4 | 22.35 Kspace | 0.019093 | 0.028112 | 0.038976 | 4.3 | 18.15
Neigh | 0.0029755 | 0.0033154 | 0.0036366 | 0.6 | 1.66 Neigh | 0.0020263 | 0.0022184 | 0.002408 | 0.4 | 1.43
Comm | 0.059933 | 0.06537 | 0.070709 | 1.5 | 32.74 Comm | 0.04947 | 0.053627 | 0.058009 | 1.4 | 34.62
Output | 3.4571e-05 | 3.6657e-05 | 4.22e-05 | 0.0 | 0.02 Output | 2.5749e-05 | 2.7537e-05 | 3.2187e-05 | 0.0 | 0.02
Modify | 0.043458 | 0.045628 | 0.04767 | 0.9 | 22.86 Modify | 0.035275 | 0.036815 | 0.038425 | 0.7 | 23.77
Other | | 0.005465 | | | 2.74 Other | | 0.004909 | | | 3.17
Nlocal: 6 ave 8 max 3 min Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 0 0 1 0 1 1 Histogram: 1 0 0 0 0 0 1 0 1 1
@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake
# atom counts
variable oxygen atom "type==1"
variable hydrogen atom "type==2"
group oxygen dynamic all var oxygen
dynamic group oxygen defined
group hydrogen dynamic all var hydrogen
dynamic group hydrogen defined
variable nO equal count(oxygen)
variable nH equal count(hydrogen)
# output # output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes compute_modify thermo_temp dynamic/dof yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000 thermo 1000
# run # run
@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 8 16
2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 29 58
3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 33 66
4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 33 66
5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 33 66
6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 33 66
7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 33 66
8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 33 66
9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 34 68
10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 34 68
11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 34 68
12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 34 68
13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 34 68
14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 34 68
15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 34 68
16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 34 68
17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 34 68
18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 34 68
19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 35 70
20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 35 70
21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 35 70
Loop time of 93.8859 on 4 procs for 20000 steps with 105 atoms Loop time of 84.4085 on 4 procs for 20000 steps with 105 atoms
Performance: 18.405 ns/day, 1.304 hours/ns, 213.024 timesteps/s Performance: 20.472 ns/day, 1.172 hours/ns, 236.943 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 6.7882 | 10.264 | 14.758 | 93.2 | 10.93 Pair | 6.3571 | 9.7574 | 13.984 | 90.7 | 11.56
Bond | 0.028286 | 0.034218 | 0.039038 | 2.5 | 0.04 Bond | 0.026374 | 0.031321 | 0.035482 | 2.1 | 0.04
Kspace | 0.57255 | 5.2227 | 8.8493 | 133.8 | 5.56 Kspace | 0.57402 | 4.7894 | 8.1754 | 129.0 | 5.67
Neigh | 0.3635 | 0.36915 | 0.37473 | 0.9 | 0.39 Neigh | 0.34952 | 0.34987 | 0.35021 | 0.1 | 0.41
Comm | 2.9961 | 3.2542 | 3.509 | 11.4 | 3.47 Comm | 2.4028 | 2.4228 | 2.4372 | 0.9 | 2.87
Output | 0.0011675 | 0.0012342 | 0.001375 | 0.2 | 0.00 Output | 0.0012269 | 0.0012826 | 0.0014355 | 0.2 | 0.00
Modify | 74.428 | 74.499 | 74.571 | 0.7 | 79.35 Modify | 66.819 | 66.828 | 66.837 | 0.1 | 79.17
Other | | 0.2411 | | | 0.26 Other | | 0.2281 | | | 0.27
Nlocal: 26.25 ave 31 max 22 min Nlocal: 26.25 ave 31 max 22 min
Histogram: 1 0 1 0 0 0 1 0 0 1 Histogram: 1 0 1 0 0 0 1 0 0 1
@ -278,4 +290,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20428 Neighbor list builds = 20428
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:01:34 Total wall time: 0:01:24

56
examples/gcmc/log.6Jul17.gcmc.lj.g++.1 → examples/gcmc/log.23Oct17.gcmc.lj.g++.1
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics # GCMC for LJ simple fluid, no dynamics
# T = 2.0 # T = 2.0
@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0
# atom count
variable type1 atom "type==1"
group type1 dynamic all var type1
dynamic group type1 defined
variable n1 equal count(type1)
# averaging # averaging
variable rho equal density variable rho equal density
@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*1+${nugget}) variable muex equal -1.25-2.0*ln(density*1+${nugget})
variable muex equal -1.25-2.0*ln(density*1+1e-08) variable muex equal -1.25-2.0*ln(density*1+1e-08)
fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1] variable rhoav equal f_ave[1]
variable pav equal f_ave[2] variable pav equal f_ave[2]
variable muexav equal f_ave[3] variable muexav equal f_ave[3]
variable n1av equal f_ave[4]
# output # output
@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000 thermo 1000
# run # run
@ -87,32 +95,32 @@ Neighbor list info ...
stencil: half/bin/3d/newton stencil: half/bin/3d/newton
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 64.98
2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 62.97
3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 63.5
4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 62.17
5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 64.15
6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 64.37
7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 62.33
8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 64.29
9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 62.87
10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 63.2
Loop time of 20.6892 on 1 procs for 10000 steps with 60 atoms Loop time of 20.4081 on 1 procs for 10000 steps with 60 atoms
Performance: 208804.611 tau/day, 483.344 timesteps/s Performance: 211680.375 tau/day, 490.001 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 2.28 Pair | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.28
Neigh | 1.1729 | 1.1729 | 1.1729 | 0.0 | 5.67 Neigh | 1.1447 | 1.1447 | 1.1447 | 0.0 | 5.61
Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.83 Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.83
Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00
Modify | 18.852 | 18.852 | 18.852 | 0.0 | 91.12 Modify | 18.607 | 18.607 | 18.607 | 0.0 | 91.17
Other | | 0.02063 | | | 0.10 Other | | 0.02194 | | | 0.11
Nlocal: 60 ave 60 max 60 min Nlocal: 60 ave 60 max 60 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

58
examples/gcmc/log.6Jul17.gcmc.lj.g++.4 → examples/gcmc/log.23Oct17.gcmc.lj.g++.4
View File

@ -1,4 +1,4 @@
LAMMPS (6 Jul 2017) LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics # GCMC for LJ simple fluid, no dynamics
# T = 2.0 # T = 2.0
@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp} fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0 fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0
# atom count
variable type1 atom "type==1"
group type1 dynamic all var type1
dynamic group type1 defined
variable n1 equal count(type1)
# averaging # averaging
variable rho equal density variable rho equal density
@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget}) variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*1+${nugget}) variable muex equal -1.25-2.0*ln(density*1+${nugget})
variable muex equal -1.25-2.0*ln(density*1+1e-08) variable muex equal -1.25-2.0*ln(density*1+1e-08)
fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1] variable rhoav equal f_ave[1]
variable pav equal f_ave[2] variable pav equal f_ave[2]
variable muexav equal f_ave[3] variable muexav equal f_ave[3]
variable n1av equal f_ave[4]
# output # output
@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget}) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08) variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify thermo_temp dynamic yes compute_modify thermo_temp dynamic yes
thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000 thermo 1000
# run # run
@ -87,32 +95,32 @@ Neighbor list info ...
stencil: half/bin/3d/newton stencil: half/bin/3d/newton
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes
Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
0 0 0 0 -0 0 0 0 0 0 0 0 0 0 0 0 0 -0 0 0 0 0 0 0 0 0 0
1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 63.44
2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 62.19
3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 63.23
4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 62.57
5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 62.56
6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 63.76
7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 62.2
8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 62.03
9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 64.36
10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 63.24
Loop time of 24.9916 on 4 procs for 10000 steps with 69 atoms Loop time of 23.8213 on 4 procs for 10000 steps with 69 atoms
Performance: 172857.936 tau/day, 400.134 timesteps/s Performance: 181350.388 tau/day, 419.793 timesteps/s
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads 97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.11696 | 0.12516 | 0.1321 | 1.7 | 0.50 Pair | 0.10935 | 0.11844 | 0.12741 | 2.1 | 0.50
Neigh | 0.34874 | 0.35644 | 0.36545 | 1.2 | 1.43 Neigh | 0.33 | 0.33945 | 0.35091 | 1.6 | 1.42
Comm | 0.48531 | 0.51366 | 0.54755 | 3.8 | 2.06 Comm | 0.49249 | 0.51745 | 0.53856 | 2.7 | 2.17
Output | 0.0005362 | 0.00069767 | 0.00076008 | 0.0 | 0.00 Output | 0.00053334 | 0.0007208 | 0.0007906 | 0.0 | 0.00
Modify | 23.956 | 23.972 | 23.988 | 0.3 | 95.92 Modify | 22.82 | 22.822 | 22.825 | 0.0 | 95.81
Other | | 0.02376 | | | 0.10 Other | | 0.02289 | | | 0.10
Nlocal: 17.25 ave 23 max 10 min Nlocal: 17.25 ave 23 max 10 min
Histogram: 1 0 0 0 0 0 2 0 0 1 Histogram: 1 0 0 0 0 0 2 0 0 1
@ -125,4 +133,4 @@ Total # of neighbors = 2823
Ave neighs/atom = 40.913 Ave neighs/atom = 40.913
Neighbor list builds = 10000 Neighbor list builds = 10000
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:00:24 Total wall time: 0:00:23

2
lib/atc/Matrix.h
View File

@ -356,7 +356,7 @@ DenseMatrix<T> Matrix<T>::pow(double n) const
int sz=this->size(); for(INDEX i=0; i<sz; i++) int sz=this->size(); for(INDEX i=0; i<sz; i++)
{ {
double val = R[i]; double val = R[i];
R[i] = pow(val,n); R[i] = std::pow(val,n);
} }
return R; return R;
} }

2
lib/gpu/lal_lj_expand_ext.cpp
View File

@ -92,7 +92,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
// Copy updated coeffs from host to device // Copy updated coeffs from host to device
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4, double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **shift) { double **offset, double **shift) {
int world_me=LJEMF.device->world_me(); int world_me=LJEMF.device->world_me();

7
lib/latte/Makefile.lammps.linalg Normal file
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@ -0,0 +1,7 @@
# Settings that the LAMMPS build will import when this package library is used
# GNU Fortran settings for use with bundled linalg lib
latte_SYSINC =
latte_SYSLIB = ../../lib/latte/filelink.o -llatte -llinalg -lgfortran
latte_SYSPATH = -L../../lib/linalg -fopenmp

2
lib/latte/Makefile.lammps.mpi
View File

@ -1 +1 @@
Makefile.lammps.gfortran Makefile.lammps.linalg

2
lib/latte/Makefile.lammps.serial
View File

@ -1 +1 @@
Makefile.lammps.gfortran Makefile.lammps.linalg

58
lib/linalg/dcabs1.f Normal file
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@ -0,0 +1,58 @@
*> \brief \b DCABS1
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* DOUBLE PRECISION FUNCTION DCABS1(Z)
*
* .. Scalar Arguments ..
* COMPLEX*16 Z
* ..
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DCABS1 computes absolute value of a double complex number
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup double_blas_level1
*
* =====================================================================
DOUBLE PRECISION FUNCTION DCABS1(Z)
*
* -- Reference BLAS level1 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 Z
* ..
* ..
* =====================================================================
*
* .. Intrinsic Functions ..
INTRINSIC ABS,DBLE,DIMAG
*
DCABS1 = ABS(DBLE(Z)) + ABS(DIMAG(Z))
RETURN
END

179
lib/linalg/dgesv.f Normal file
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@ -0,0 +1,179 @@
*> \brief <b> DGESV computes the solution to system of linear equations A * X = B for GE matrices</b>
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DGESV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dgesv.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dgesv.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dgesv.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, LDA, LDB, N, NRHS
* ..
* .. Array Arguments ..
* INTEGER IPIV( * )
* DOUBLE PRECISION A( LDA, * ), B( LDB, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DGESV computes the solution to a real system of linear equations
*> A * X = B,
*> where A is an N-by-N matrix and X and B are N-by-NRHS matrices.
*>
*> The LU decomposition with partial pivoting and row interchanges is
*> used to factor A as
*> A = P * L * U,
*> where P is a permutation matrix, L is unit lower triangular, and U is
*> upper triangular. The factored form of A is then used to solve the
*> system of equations A * X = B.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of linear equations, i.e., the order of the
*> matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in] NRHS
*> \verbatim
*> NRHS is INTEGER
*> The number of right hand sides, i.e., the number of columns
*> of the matrix B. NRHS >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA,N)
*> On entry, the N-by-N coefficient matrix A.
*> On exit, the factors L and U from the factorization
*> A = P*L*U; the unit diagonal elements of L are not stored.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] IPIV
*> \verbatim
*> IPIV is INTEGER array, dimension (N)
*> The pivot indices that define the permutation matrix P;
*> row i of the matrix was interchanged with row IPIV(i).
*> \endverbatim
*>
*> \param[in,out] B
*> \verbatim
*> B is DOUBLE PRECISION array, dimension (LDB,NRHS)
*> On entry, the N-by-NRHS matrix of right hand side matrix B.
*> On exit, if INFO = 0, the N-by-NRHS solution matrix X.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> The leading dimension of the array B. LDB >= max(1,N).
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> > 0: if INFO = i, U(i,i) is exactly zero. The factorization
*> has been completed, but the factor U is exactly
*> singular, so the solution could not be computed.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleGEsolve
*
* =====================================================================
SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
*
* -- LAPACK driver routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INFO, LDA, LDB, N, NRHS
* ..
* .. Array Arguments ..
INTEGER IPIV( * )
DOUBLE PRECISION A( LDA, * ), B( LDB, * )
* ..
*
* =====================================================================
*
* .. External Subroutines ..
EXTERNAL DGETRF, DGETRS, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
INFO = 0
IF( N.LT.0 ) THEN
INFO = -1
ELSE IF( NRHS.LT.0 ) THEN
INFO = -2
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -4
ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
INFO = -7
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DGESV ', -INFO )
RETURN
END IF
*
* Compute the LU factorization of A.
*
CALL DGETRF( N, N, A, LDA, IPIV, INFO )
IF( INFO.EQ.0 ) THEN
*
* Solve the system A*X = B, overwriting B with X.
*
CALL DGETRS( 'No transpose', N, NRHS, A, LDA, IPIV, B, LDB,
$ INFO )
END IF
RETURN
*
* End of DGESV
*
END

225
lib/linalg/dgetrs.f Normal file
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@ -0,0 +1,225 @@
*> \brief \b DGETRS
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DGETRS + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dgetrs.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dgetrs.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dgetrs.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
*
* .. Scalar Arguments ..
* CHARACTER TRANS
* INTEGER INFO, LDA, LDB, N, NRHS
* ..
* .. Array Arguments ..
* INTEGER IPIV( * )
* DOUBLE PRECISION A( LDA, * ), B( LDB, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DGETRS solves a system of linear equations
*> A * X = B or A**T * X = B
*> with a general N-by-N matrix A using the LU factorization computed
*> by DGETRF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] TRANS
*> \verbatim
*> TRANS is CHARACTER*1
*> Specifies the form of the system of equations:
*> = 'N': A * X = B (No transpose)
*> = 'T': A**T* X = B (Transpose)
*> = 'C': A**T* X = B (Conjugate transpose = Transpose)
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in] NRHS
*> \verbatim
*> NRHS is INTEGER
*> The number of right hand sides, i.e., the number of columns
*> of the matrix B. NRHS >= 0.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA,N)
*> The factors L and U from the factorization A = P*L*U
*> as computed by DGETRF.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[in] IPIV
*> \verbatim
*> IPIV is INTEGER array, dimension (N)
*> The pivot indices from DGETRF; for 1<=i<=N, row i of the
*> matrix was interchanged with row IPIV(i).
*> \endverbatim
*>
*> \param[in,out] B
*> \verbatim
*> B is DOUBLE PRECISION array, dimension (LDB,NRHS)
*> On entry, the right hand side matrix B.
*> On exit, the solution matrix X.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> The leading dimension of the array B. LDB >= max(1,N).
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleGEcomputational
*
* =====================================================================
SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER TRANS
INTEGER INFO, LDA, LDB, N, NRHS
* ..
* .. Array Arguments ..
INTEGER IPIV( * )
DOUBLE PRECISION A( LDA, * ), B( LDB, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE
PARAMETER ( ONE = 1.0D+0 )
* ..
* .. Local Scalars ..
LOGICAL NOTRAN
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL DLASWP, DTRSM, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
INFO = 0
NOTRAN = LSAME( TRANS, 'N' )
IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT.
$ LSAME( TRANS, 'C' ) ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( NRHS.LT.0 ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -5
ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
INFO = -8
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DGETRS', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 .OR. NRHS.EQ.0 )
$ RETURN
*
IF( NOTRAN ) THEN
*
* Solve A * X = B.
*
* Apply row interchanges to the right hand sides.
*
CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, 1 )
*
* Solve L*X = B, overwriting B with X.
*
CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS,
$ ONE, A, LDA, B, LDB )
*
* Solve U*X = B, overwriting B with X.
*
CALL DTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N,
$ NRHS, ONE, A, LDA, B, LDB )
ELSE
*
* Solve A**T * X = B.
*
* Solve U**T *X = B, overwriting B with X.
*
CALL DTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit', N, NRHS,
$ ONE, A, LDA, B, LDB )
*
* Solve L**T *X = B, overwriting B with X.
*
CALL DTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N, NRHS, ONE,
$ A, LDA, B, LDB )
*
* Apply row interchanges to the solution vectors.
*
CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, -1 )
END IF
*
RETURN
*
* End of DGETRS
*
END

128
lib/linalg/dladiv.f Normal file
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@ -0,0 +1,128 @@
*> \brief \b DLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DLADIV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dladiv.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dladiv.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dladiv.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DLADIV( A, B, C, D, P, Q )
*
* .. Scalar Arguments ..
* DOUBLE PRECISION A, B, C, D, P, Q
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DLADIV performs complex division in real arithmetic
*>
*> a + i*b
*> p + i*q = ---------
*> c + i*d
*>
*> The algorithm is due to Robert L. Smith and can be found
*> in D. Knuth, The art of Computer Programming, Vol.2, p.195
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] A
*> \verbatim
*> A is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] B
*> \verbatim
*> B is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] C
*> \verbatim
*> C is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] D
*> \verbatim
*> D is DOUBLE PRECISION
*> The scalars a, b, c, and d in the above expression.
*> \endverbatim
*>
*> \param[out] P
*> \verbatim
*> P is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[out] Q
*> \verbatim
*> Q is DOUBLE PRECISION
*> The scalars p and q in the above expression.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup auxOTHERauxiliary
*
* =====================================================================
SUBROUTINE DLADIV( A, B, C, D, P, Q )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
DOUBLE PRECISION A, B, C, D, P, Q
* ..
*
* =====================================================================
*
* .. Local Scalars ..
DOUBLE PRECISION E, F
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS
* ..
* .. Executable Statements ..
*
IF( ABS( D ).LT.ABS( C ) ) THEN
E = D / C
F = C + D*E
P = ( A+B*E ) / F
Q = ( B-A*E ) / F
ELSE
E = C / D
F = D + C*E
P = ( B+A*E ) / F
Q = ( -A+B*E ) / F
END IF
*
RETURN
*
* End of DLADIV
*
END

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*> \brief \b DLAPY3 returns sqrt(x2+y2+z2).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DLAPY3 + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dlapy3.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dlapy3.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dlapy3.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
*
* .. Scalar Arguments ..
* DOUBLE PRECISION X, Y, Z
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DLAPY3 returns sqrt(x**2+y**2+z**2), taking care not to cause
*> unnecessary overflow.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] X
*> \verbatim
*> X is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] Y
*> \verbatim
*> Y is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] Z
*> \verbatim
*> Z is DOUBLE PRECISION
*> X, Y and Z specify the values x, y and z.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup auxOTHERauxiliary
*
* =====================================================================
DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
DOUBLE PRECISION X, Y, Z
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO
PARAMETER ( ZERO = 0.0D0 )
* ..
* .. Local Scalars ..
DOUBLE PRECISION W, XABS, YABS, ZABS
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, MAX, SQRT
* ..
* .. Executable Statements ..
*
XABS = ABS( X )
YABS = ABS( Y )
ZABS = ABS( Z )
W = MAX( XABS, YABS, ZABS )
IF( W.EQ.ZERO ) THEN
* W can be zero for max(0,nan,0)
* adding all three entries together will make sure
* NaN will not disappear.
DLAPY3 = XABS + YABS + ZABS
ELSE
DLAPY3 = W*SQRT( ( XABS / W )**2+( YABS / W )**2+
$ ( ZABS / W )**2 )
END IF
RETURN
*
* End of DLAPY3
*
END

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*> \brief \b DORG2L generates all or part of the orthogonal matrix Q from a QL factorization determined by sgeqlf (unblocked algorithm).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DORG2L + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorg2l.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorg2l.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorg2l.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DORG2L generates an m by n real matrix Q with orthonormal columns,
*> which is defined as the last n columns of a product of k elementary
*> reflectors of order m
*>
*> Q = H(k) . . . H(2) H(1)
*>
*> as returned by DGEQLF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA,N)
*> On entry, the (n-k+i)-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by DGEQLF in the last k columns of its array
*> argument A.
*> On exit, the m by n matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is DOUBLE PRECISION array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by DGEQLF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (N)
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup doubleOTHERcomputational
*
* =====================================================================
SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
*
* -- LAPACK computational routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE, ZERO
PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
INTEGER I, II, J, L
* ..
* .. External Subroutines ..
EXTERNAL DLARF, DSCAL, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DORG2L', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 )
$ RETURN
*
* Initialise columns 1:n-k to columns of the unit matrix
*
DO 20 J = 1, N - K
DO 10 L = 1, M
A( L, J ) = ZERO
10 CONTINUE
A( M-N+J, J ) = ONE
20 CONTINUE
*
DO 40 I = 1, K
II = N - K + I
*
* Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
*
A( M-N+II, II ) = ONE
CALL DLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
$ LDA, WORK )
CALL DSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
A( M-N+II, II ) = ONE - TAU( I )
*
* Set A(m-k+i+1:m,n-k+i) to zero
*
DO 30 L = M - N + II + 1, M
A( L, II ) = ZERO
30 CONTINUE
40 CONTINUE
RETURN
*
* End of DORG2L
*
END

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*> \brief \b DORGQL
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DORGQL + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorgql.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorgql.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorgql.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DORGQL generates an M-by-N real matrix Q with orthonormal columns,
*> which is defined as the last N columns of a product of K elementary
*> reflectors of order M
*>
*> Q = H(k) . . . H(2) H(1)
*>
*> as returned by DGEQLF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA,N)
*> On entry, the (n-k+i)-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by DGEQLF in the last k columns of its array
*> argument A.
*> On exit, the M-by-N matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is DOUBLE PRECISION array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by DGEQLF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= max(1,N).
*> For optimum performance LWORK >= N*NB, where NB is the
*> optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleOTHERcomputational
*
* =====================================================================
SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO
PARAMETER ( ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
LOGICAL LQUERY
INTEGER I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
$ NB, NBMIN, NX
* ..
* .. External Subroutines ..
EXTERNAL DLARFB, DLARFT, DORG2L, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX, MIN
* ..
* .. External Functions ..
INTEGER ILAENV
EXTERNAL ILAENV
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
LQUERY = ( LWORK.EQ.-1 )
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
*
IF( INFO.EQ.0 ) THEN
IF( N.EQ.0 ) THEN
LWKOPT = 1
ELSE
NB = ILAENV( 1, 'DORGQL', ' ', M, N, K, -1 )
LWKOPT = N*NB
END IF
WORK( 1 ) = LWKOPT
*
IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
INFO = -8
END IF
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DORGQL', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 ) THEN
RETURN
END IF
*
NBMIN = 2
NX = 0
IWS = N
IF( NB.GT.1 .AND. NB.LT.K ) THEN
*
* Determine when to cross over from blocked to unblocked code.
*
NX = MAX( 0, ILAENV( 3, 'DORGQL', ' ', M, N, K, -1 ) )
IF( NX.LT.K ) THEN
*
* Determine if workspace is large enough for blocked code.
*
LDWORK = N
IWS = LDWORK*NB
IF( LWORK.LT.IWS ) THEN
*
* Not enough workspace to use optimal NB: reduce NB and
* determine the minimum value of NB.
*
NB = LWORK / LDWORK
NBMIN = MAX( 2, ILAENV( 2, 'DORGQL', ' ', M, N, K, -1 ) )
END IF
END IF
END IF
*
IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
*
* Use blocked code after the first block.
* The last kk columns are handled by the block method.
*
KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
*
* Set A(m-kk+1:m,1:n-kk) to zero.
*
DO 20 J = 1, N - KK
DO 10 I = M - KK + 1, M
A( I, J ) = ZERO
10 CONTINUE
20 CONTINUE
ELSE
KK = 0
END IF
*
* Use unblocked code for the first or only block.
*
CALL DORG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
*
IF( KK.GT.0 ) THEN
*
* Use blocked code
*
DO 50 I = K - KK + 1, K, NB
IB = MIN( NB, K-I+1 )
IF( N-K+I.GT.1 ) THEN
*
* Form the triangular factor of the block reflector
* H = H(i+ib-1) . . . H(i+1) H(i)
*
CALL DLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
$ A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
*
* Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
*
CALL DLARFB( 'Left', 'No transpose', 'Backward',
$ 'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
$ A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
$ WORK( IB+1 ), LDWORK )
END IF
*
* Apply H to rows 1:m-k+i+ib-1 of current block
*
CALL DORG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
$ TAU( I ), WORK, IINFO )
*
* Set rows m-k+i+ib:m of current block to zero
*
DO 40 J = N - K + I, N - K + I + IB - 1
DO 30 L = M - K + I + IB, M
A( L, J ) = ZERO
30 CONTINUE
40 CONTINUE
50 CONTINUE
END IF
*
WORK( 1 ) = IWS
RETURN
*
* End of DORGQL
*
END

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*> \brief \b DORGTR
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DORGTR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorgtr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorgtr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorgtr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DORGTR generates a real orthogonal matrix Q which is defined as the
*> product of n-1 elementary reflectors of order N, as returned by
*> DSYTRD:
*>
*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
*>
*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangle of A contains elementary reflectors
*> from DSYTRD;
*> = 'L': Lower triangle of A contains elementary reflectors
*> from DSYTRD.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix Q. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA,N)
*> On entry, the vectors which define the elementary reflectors,
*> as returned by DSYTRD.
*> On exit, the N-by-N orthogonal matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is DOUBLE PRECISION array, dimension (N-1)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by DSYTRD.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= max(1,N-1).
*> For optimum performance LWORK >= (N-1)*NB, where NB is
*> the optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleOTHERcomputational
*
* =====================================================================
SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO, ONE
PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 )
* ..
* .. Local Scalars ..
LOGICAL LQUERY, UPPER
INTEGER I, IINFO, J, LWKOPT, NB
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
EXTERNAL LSAME, ILAENV
* ..
* .. External Subroutines ..
EXTERNAL DORGQL, DORGQR, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
LQUERY = ( LWORK.EQ.-1 )
UPPER = LSAME( UPLO, 'U' )
IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -4
ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
INFO = -7
END IF
*
IF( INFO.EQ.0 ) THEN
IF( UPPER ) THEN
NB = ILAENV( 1, 'DORGQL', ' ', N-1, N-1, N-1, -1 )
ELSE
NB = ILAENV( 1, 'DORGQR', ' ', N-1, N-1, N-1, -1 )
END IF
LWKOPT = MAX( 1, N-1 )*NB
WORK( 1 ) = LWKOPT
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DORGTR', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 ) THEN
WORK( 1 ) = 1
RETURN
END IF
*
IF( UPPER ) THEN
*
* Q was determined by a call to DSYTRD with UPLO = 'U'
*
* Shift the vectors which define the elementary reflectors one
* column to the left, and set the last row and column of Q to
* those of the unit matrix
*
DO 20 J = 1, N - 1
DO 10 I = 1, J - 1
A( I, J ) = A( I, J+1 )
10 CONTINUE
A( N, J ) = ZERO
20 CONTINUE
DO 30 I = 1, N - 1
A( I, N ) = ZERO
30 CONTINUE
A( N, N ) = ONE
*
* Generate Q(1:n-1,1:n-1)
*
CALL DORGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
*
ELSE
*
* Q was determined by a call to DSYTRD with UPLO = 'L'.
*
* Shift the vectors which define the elementary reflectors one
* column to the right, and set the first row and column of Q to
* those of the unit matrix
*
DO 50 J = N, 2, -1
A( 1, J ) = ZERO
DO 40 I = J + 1, N
A( I, J ) = A( I, J-1 )
40 CONTINUE
50 CONTINUE
A( 1, 1 ) = ONE
DO 60 I = 2, N
A( I, 1 ) = ZERO
60 CONTINUE
IF( N.GT.1 ) THEN
*
* Generate Q(2:n,2:n)
*
CALL DORGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
$ LWORK, IINFO )
END IF
END IF
WORK( 1 ) = LWKOPT
RETURN
*
* End of DORGTR
*
END

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*> \brief <b> DSYEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for SY matrices</b>
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DSYEV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsyev.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsyev.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsyev.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER JOBZ, UPLO
* INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION A( LDA, * ), W( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DSYEV computes all eigenvalues and, optionally, eigenvectors of a
*> real symmetric matrix A.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] JOBZ
*> \verbatim
*> JOBZ is CHARACTER*1
*> = 'N': Compute eigenvalues only;
*> = 'V': Compute eigenvalues and eigenvectors.
*> \endverbatim
*>
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangle of A is stored;
*> = 'L': Lower triangle of A is stored.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA, N)
*> On entry, the symmetric matrix A. If UPLO = 'U', the
*> leading N-by-N upper triangular part of A contains the
*> upper triangular part of the matrix A. If UPLO = 'L',
*> the leading N-by-N lower triangular part of A contains
*> the lower triangular part of the matrix A.
*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
*> orthonormal eigenvectors of the matrix A.
*> If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
*> or the upper triangle (if UPLO='U') of A, including the
*> diagonal, is destroyed.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] W
*> \verbatim
*> W is DOUBLE PRECISION array, dimension (N)
*> If INFO = 0, the eigenvalues in ascending order.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The length of the array WORK. LWORK >= max(1,3*N-1).
*> For optimal efficiency, LWORK >= (NB+2)*N,
*> where NB is the blocksize for DSYTRD returned by ILAENV.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> > 0: if INFO = i, the algorithm failed to converge; i
*> off-diagonal elements of an intermediate tridiagonal
*> form did not converge to zero.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleSYeigen
*
* =====================================================================
SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
*
* -- LAPACK driver routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER JOBZ, UPLO
INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION A( LDA, * ), W( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO, ONE
PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
* ..
* .. Local Scalars ..
LOGICAL LOWER, LQUERY, WANTZ
INTEGER IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
$ LLWORK, LWKOPT, NB
DOUBLE PRECISION ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
$ SMLNUM
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
DOUBLE PRECISION DLAMCH, DLANSY
EXTERNAL LSAME, ILAENV, DLAMCH, DLANSY
* ..
* .. External Subroutines ..
EXTERNAL DLASCL, DORGTR, DSCAL, DSTEQR, DSTERF, DSYTRD,
$ XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX, SQRT
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
WANTZ = LSAME( JOBZ, 'V' )
LOWER = LSAME( UPLO, 'L' )
LQUERY = ( LWORK.EQ.-1 )
*
INFO = 0
IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
INFO = -1
ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
INFO = -2
ELSE IF( N.LT.0 ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -5
END IF
*
IF( INFO.EQ.0 ) THEN
NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
LWKOPT = MAX( 1, ( NB+2 )*N )
WORK( 1 ) = LWKOPT
*
IF( LWORK.LT.MAX( 1, 3*N-1 ) .AND. .NOT.LQUERY )
$ INFO = -8
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DSYEV ', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 ) THEN
RETURN
END IF
*
IF( N.EQ.1 ) THEN
W( 1 ) = A( 1, 1 )
WORK( 1 ) = 2
IF( WANTZ )
$ A( 1, 1 ) = ONE
RETURN
END IF
*
* Get machine constants.
*
SAFMIN = DLAMCH( 'Safe minimum' )
EPS = DLAMCH( 'Precision' )
SMLNUM = SAFMIN / EPS
BIGNUM = ONE / SMLNUM
RMIN = SQRT( SMLNUM )
RMAX = SQRT( BIGNUM )
*
* Scale matrix to allowable range, if necessary.
*
ANRM = DLANSY( 'M', UPLO, N, A, LDA, WORK )
ISCALE = 0
IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
ISCALE = 1
SIGMA = RMIN / ANRM
ELSE IF( ANRM.GT.RMAX ) THEN
ISCALE = 1
SIGMA = RMAX / ANRM
END IF
IF( ISCALE.EQ.1 )
$ CALL DLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
*
* Call DSYTRD to reduce symmetric matrix to tridiagonal form.
*
INDE = 1
INDTAU = INDE + N
INDWRK = INDTAU + N
LLWORK = LWORK - INDWRK + 1
CALL DSYTRD( UPLO, N, A, LDA, W, WORK( INDE ), WORK( INDTAU ),
$ WORK( INDWRK ), LLWORK, IINFO )
*
* For eigenvalues only, call DSTERF. For eigenvectors, first call
* DORGTR to generate the orthogonal matrix, then call DSTEQR.
*
IF( .NOT.WANTZ ) THEN
CALL DSTERF( N, W, WORK( INDE ), INFO )
ELSE
CALL DORGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
$ LLWORK, IINFO )
CALL DSTEQR( JOBZ, N, W, WORK( INDE ), A, LDA, WORK( INDTAU ),
$ INFO )
END IF
*
* If matrix was scaled, then rescale eigenvalues appropriately.
*
IF( ISCALE.EQ.1 ) THEN
IF( INFO.EQ.0 ) THEN
IMAX = N
ELSE
IMAX = INFO - 1
END IF
CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
END IF
*
* Set WORK(1) to optimal workspace size.
*
WORK( 1 ) = LWKOPT
*
RETURN
*
* End of DSYEV
*
END

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*> \brief \b DSYGST
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download DSYGV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsygv.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsygv.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsygv.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
* LWORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER JOBZ, UPLO
* INTEGER INFO, ITYPE, LDA, LDB, LWORK, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DSYGV computes all the eigenvalues, and optionally, the eigenvectors
*> of a real generalized symmetric-definite eigenproblem, of the form
*> A*x=(lambda)*B*x, A*Bx=(lambda)*x, or B*A*x=(lambda)*x.
*> Here A and B are assumed to be symmetric and B is also
*> positive definite.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] ITYPE
*> \verbatim
*> ITYPE is INTEGER
*> Specifies the problem type to be solved:
*> = 1: A*x = (lambda)*B*x
*> = 2: A*B*x = (lambda)*x
*> = 3: B*A*x = (lambda)*x
*> \endverbatim
*>
*> \param[in] JOBZ
*> \verbatim
*> JOBZ is CHARACTER*1
*> = 'N': Compute eigenvalues only;
*> = 'V': Compute eigenvalues and eigenvectors.
*> \endverbatim
*>
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangles of A and B are stored;
*> = 'L': Lower triangles of A and B are stored.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrices A and B. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is DOUBLE PRECISION array, dimension (LDA, N)
*> On entry, the symmetric matrix A. If UPLO = 'U', the
*> leading N-by-N upper triangular part of A contains the
*> upper triangular part of the matrix A. If UPLO = 'L',
*> the leading N-by-N lower triangular part of A contains
*> the lower triangular part of the matrix A.
*>
*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
*> matrix Z of eigenvectors. The eigenvectors are normalized
*> as follows:
*> if ITYPE = 1 or 2, Z**T*B*Z = I;
*> if ITYPE = 3, Z**T*inv(B)*Z = I.
*> If JOBZ = 'N', then on exit the upper triangle (if UPLO='U')
*> or the lower triangle (if UPLO='L') of A, including the
*> diagonal, is destroyed.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[in,out] B
*> \verbatim
*> B is DOUBLE PRECISION array, dimension (LDB, N)
*> On entry, the symmetric positive definite matrix B.
*> If UPLO = 'U', the leading N-by-N upper triangular part of B
*> contains the upper triangular part of the matrix B.
*> If UPLO = 'L', the leading N-by-N lower triangular part of B
*> contains the lower triangular part of the matrix B.
*>
*> On exit, if INFO <= N, the part of B containing the matrix is
*> overwritten by the triangular factor U or L from the Cholesky
*> factorization B = U**T*U or B = L*L**T.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> The leading dimension of the array B. LDB >= max(1,N).
*> \endverbatim
*>
*> \param[out] W
*> \verbatim
*> W is DOUBLE PRECISION array, dimension (N)
*> If INFO = 0, the eigenvalues in ascending order.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The length of the array WORK. LWORK >= max(1,3*N-1).
*> For optimal efficiency, LWORK >= (NB+2)*N,
*> where NB is the blocksize for DSYTRD returned by ILAENV.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> > 0: DPOTRF or DSYEV returned an error code:
*> <= N: if INFO = i, DSYEV failed to converge;
*> i off-diagonal elements of an intermediate
*> tridiagonal form did not converge to zero;
*> > N: if INFO = N + i, for 1 <= i <= N, then the leading
*> minor of order i of B is not positive definite.
*> The factorization of B could not be completed and
*> no eigenvalues or eigenvectors were computed.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup doubleSYeigen
*
* =====================================================================
SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
$ LWORK, INFO )
*
* -- LAPACK driver routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER JOBZ, UPLO
INTEGER INFO, ITYPE, LDA, LDB, LWORK, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE
PARAMETER ( ONE = 1.0D+0 )
* ..
* .. Local Scalars ..
LOGICAL LQUERY, UPPER, WANTZ
CHARACTER TRANS
INTEGER LWKMIN, LWKOPT, NB, NEIG
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
EXTERNAL LSAME, ILAENV
* ..
* .. External Subroutines ..
EXTERNAL DPOTRF, DSYEV, DSYGST, DTRMM, DTRSM, XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
WANTZ = LSAME( JOBZ, 'V' )
UPPER = LSAME( UPLO, 'U' )
LQUERY = ( LWORK.EQ.-1 )
*
INFO = 0
IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN
INFO = -1
ELSE IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
INFO = -2
ELSE IF( .NOT.( UPPER .OR. LSAME( UPLO, 'L' ) ) ) THEN
INFO = -3
ELSE IF( N.LT.0 ) THEN
INFO = -4
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -6
ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
INFO = -8
END IF
*
IF( INFO.EQ.0 ) THEN
LWKMIN = MAX( 1, 3*N - 1 )
NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
LWKOPT = MAX( LWKMIN, ( NB + 2 )*N )
WORK( 1 ) = LWKOPT
*
IF( LWORK.LT.LWKMIN .AND. .NOT.LQUERY ) THEN
INFO = -11
END IF
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'DSYGV ', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 )
$ RETURN
*
* Form a Cholesky factorization of B.
*
CALL DPOTRF( UPLO, N, B, LDB, INFO )
IF( INFO.NE.0 ) THEN
INFO = N + INFO
RETURN
END IF
*
* Transform problem to standard eigenvalue problem and solve.
*
CALL DSYGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
CALL DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
*
IF( WANTZ ) THEN
*
* Backtransform eigenvectors to the original problem.
*
NEIG = N
IF( INFO.GT.0 )
$ NEIG = INFO - 1
IF( ITYPE.EQ.1 .OR. ITYPE.EQ.2 ) THEN
*
* For A*x=(lambda)*B*x and A*B*x=(lambda)*x;
* backtransform eigenvectors: x = inv(L)**T*y or inv(U)*y
*
IF( UPPER ) THEN
TRANS = 'N'
ELSE
TRANS = 'T'
END IF
*
CALL DTRSM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
$ B, LDB, A, LDA )
*
ELSE IF( ITYPE.EQ.3 ) THEN
*
* For B*A*x=(lambda)*x;
* backtransform eigenvectors: x = L*y or U**T*y
*
IF( UPPER ) THEN
TRANS = 'T'
ELSE
TRANS = 'N'
END IF
*
CALL DTRMM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
$ B, LDB, A, LDA )
END IF
END IF
*
WORK( 1 ) = LWKOPT
RETURN
*
* End of DSYGV
*
END

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*> \brief \b DZNRM2
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
*
* .. Scalar Arguments ..
* INTEGER INCX,N
* ..
* .. Array Arguments ..
* COMPLEX*16 X(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> DZNRM2 returns the euclidean norm of a vector via the function
*> name, so that
*>
*> DZNRM2 := sqrt( x**H*x )
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup double_blas_level1
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> -- This version written on 25-October-1982.
*> Modified on 14-October-1993 to inline the call to ZLASSQ.
*> Sven Hammarling, Nag Ltd.
*> \endverbatim
*>
* =====================================================================
DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
*
* -- Reference BLAS level1 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INCX,N
* ..
* .. Array Arguments ..
COMPLEX*16 X(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE,ZERO
PARAMETER (ONE=1.0D+0,ZERO=0.0D+0)
* ..
* .. Local Scalars ..
DOUBLE PRECISION NORM,SCALE,SSQ,TEMP
INTEGER IX
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS,DBLE,DIMAG,SQRT
* ..
IF (N.LT.1 .OR. INCX.LT.1) THEN
NORM = ZERO
ELSE
SCALE = ZERO
SSQ = ONE
* The following loop is equivalent to this call to the LAPACK
* auxiliary routine:
* CALL ZLASSQ( N, X, INCX, SCALE, SSQ )
*
DO 10 IX = 1,1 + (N-1)*INCX,INCX
IF (DBLE(X(IX)).NE.ZERO) THEN
TEMP = ABS(DBLE(X(IX)))
IF (SCALE.LT.TEMP) THEN
SSQ = ONE + SSQ* (SCALE/TEMP)**2
SCALE = TEMP
ELSE
SSQ = SSQ + (TEMP/SCALE)**2
END IF
END IF
IF (DIMAG(X(IX)).NE.ZERO) THEN
TEMP = ABS(DIMAG(X(IX)))
IF (SCALE.LT.TEMP) THEN
SSQ = ONE + SSQ* (SCALE/TEMP)**2
SCALE = TEMP
ELSE
SSQ = SSQ + (TEMP/SCALE)**2
END IF
END IF
10 CONTINUE
NORM = SCALE*SQRT(SSQ)
END IF
*
DZNRM2 = NORM
RETURN
*
* End of DZNRM2.
*
END

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*> \brief \b ILAZLC scans a matrix for its last non-zero column.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ILAZLC + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/ilazlc.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/ilazlc.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/ilazlc.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* INTEGER FUNCTION ILAZLC( M, N, A, LDA )
*
* .. Scalar Arguments ..
* INTEGER M, N, LDA
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ILAZLC scans A for its last non-zero column.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix A.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix A.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> The m by n matrix A.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
INTEGER FUNCTION ILAZLC( M, N, A, LDA )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER M, N, LDA
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
* ..
* .. Local Scalars ..
INTEGER I
* ..
* .. Executable Statements ..
*
* Quick test for the common case where one corner is non-zero.
IF( N.EQ.0 ) THEN
ILAZLC = N
ELSE IF( A(1, N).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
ILAZLC = N
ELSE
* Now scan each column from the end, returning with the first non-zero.
DO ILAZLC = N, 1, -1
DO I = 1, M
IF( A(I, ILAZLC).NE.ZERO ) RETURN
END DO
END DO
END IF
RETURN
END

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*> \brief \b ILAZLR scans a matrix for its last non-zero row.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ILAZLR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/ilazlr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/ilazlr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/ilazlr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* INTEGER FUNCTION ILAZLR( M, N, A, LDA )
*
* .. Scalar Arguments ..
* INTEGER M, N, LDA
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ILAZLR scans A for its last non-zero row.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix A.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix A.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> The m by n matrix A.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
INTEGER FUNCTION ILAZLR( M, N, A, LDA )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER M, N, LDA
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
* ..
* .. Local Scalars ..
INTEGER I, J
* ..
* .. Executable Statements ..
*
* Quick test for the common case where one corner is non-zero.
IF( M.EQ.0 ) THEN
ILAZLR = M
ELSE IF( A(M, 1).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
ILAZLR = M
ELSE
* Scan up each column tracking the last zero row seen.
ILAZLR = 0
DO J = 1, N
I=M
DO WHILE((A(MAX(I,1),J).EQ.ZERO).AND.(I.GE.1))
I=I-1
ENDDO
ILAZLR = MAX( ILAZLR, I )
END DO
END IF
RETURN
END

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*> \brief \b ZAXPY
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
*
* .. Scalar Arguments ..
* COMPLEX*16 ZA
* INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
* COMPLEX*16 ZX(*),ZY(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZAXPY constant times a vector plus a vector.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level1
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> jack dongarra, 3/11/78.
*> modified 12/3/93, array(1) declarations changed to array(*)
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
*
* -- Reference BLAS level1 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ZA
INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
COMPLEX*16 ZX(*),ZY(*)
* ..
*
* =====================================================================
*
* .. Local Scalars ..
INTEGER I,IX,IY
* ..
* .. External Functions ..
DOUBLE PRECISION DCABS1
EXTERNAL DCABS1
* ..
IF (N.LE.0) RETURN
IF (DCABS1(ZA).EQ.0.0d0) RETURN
IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
*
* code for both increments equal to 1
*
DO I = 1,N
ZY(I) = ZY(I) + ZA*ZX(I)
END DO
ELSE
*
* code for unequal increments or equal increments
* not equal to 1
*
IX = 1
IY = 1
IF (INCX.LT.0) IX = (-N+1)*INCX + 1
IF (INCY.LT.0) IY = (-N+1)*INCY + 1
DO I = 1,N
ZY(IY) = ZY(IY) + ZA*ZX(IX)
IX = IX + INCX
IY = IY + INCY
END DO
END IF
*
RETURN
END

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*> \brief \b ZCOPY
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
*
* .. Scalar Arguments ..
* INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
* COMPLEX*16 ZX(*),ZY(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZCOPY copies a vector, x, to a vector, y.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level1
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> jack dongarra, linpack, 4/11/78.
*> modified 12/3/93, array(1) declarations changed to array(*)
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
*
* -- Reference BLAS level1 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
COMPLEX*16 ZX(*),ZY(*)
* ..
*
* =====================================================================
*
* .. Local Scalars ..
INTEGER I,IX,IY
* ..
IF (N.LE.0) RETURN
IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
*
* code for both increments equal to 1
*
DO I = 1,N
ZY(I) = ZX(I)
END DO
ELSE
*
* code for unequal increments or equal increments
* not equal to 1
*
IX = 1
IY = 1
IF (INCX.LT.0) IX = (-N+1)*INCX + 1
IF (INCY.LT.0) IY = (-N+1)*INCY + 1
DO I = 1,N
ZY(IY) = ZX(IX)
IX = IX + INCX
IY = IY + INCY
END DO
END IF
RETURN
END

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*> \brief \b ZGEMM
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA,BETA
* INTEGER K,LDA,LDB,LDC,M,N
* CHARACTER TRANSA,TRANSB
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZGEMM performs one of the matrix-matrix operations
*>
*> C := alpha*op( A )*op( B ) + beta*C,
*>
*> where op( X ) is one of
*>
*> op( X ) = X or op( X ) = X**T or op( X ) = X**H,
*>
*> alpha and beta are scalars, and A, B and C are matrices, with op( A )
*> an m by k matrix, op( B ) a k by n matrix and C an m by n matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] TRANSA
*> \verbatim
*> TRANSA is CHARACTER*1
*> On entry, TRANSA specifies the form of op( A ) to be used in
*> the matrix multiplication as follows:
*>
*> TRANSA = 'N' or 'n', op( A ) = A.
*>
*> TRANSA = 'T' or 't', op( A ) = A**T.
*>
*> TRANSA = 'C' or 'c', op( A ) = A**H.
*> \endverbatim
*>
*> \param[in] TRANSB
*> \verbatim
*> TRANSB is CHARACTER*1
*> On entry, TRANSB specifies the form of op( B ) to be used in
*> the matrix multiplication as follows:
*>
*> TRANSB = 'N' or 'n', op( B ) = B.
*>
*> TRANSB = 'T' or 't', op( B ) = B**T.
*>
*> TRANSB = 'C' or 'c', op( B ) = B**H.
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> On entry, M specifies the number of rows of the matrix
*> op( A ) and of the matrix C. M must be at least zero.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the number of columns of the matrix
*> op( B ) and the number of columns of the matrix C. N must be
*> at least zero.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> On entry, K specifies the number of columns of the matrix
*> op( A ) and the number of rows of the matrix op( B ). K must
*> be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
*> k when TRANSA = 'N' or 'n', and is m otherwise.
*> Before entry with TRANSA = 'N' or 'n', the leading m by k
*> part of the array A must contain the matrix A, otherwise
*> the leading k by m part of the array A must contain the
*> matrix A.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. When TRANSA = 'N' or 'n' then
*> LDA must be at least max( 1, m ), otherwise LDA must be at
*> least max( 1, k ).
*> \endverbatim
*>
*> \param[in] B
*> \verbatim
*> B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
*> n when TRANSB = 'N' or 'n', and is k otherwise.
*> Before entry with TRANSB = 'N' or 'n', the leading k by n
*> part of the array B must contain the matrix B, otherwise
*> the leading n by k part of the array B must contain the
*> matrix B.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> On entry, LDB specifies the first dimension of B as declared
*> in the calling (sub) program. When TRANSB = 'N' or 'n' then
*> LDB must be at least max( 1, k ), otherwise LDB must be at
*> least max( 1, n ).
*> \endverbatim
*>
*> \param[in] BETA
*> \verbatim
*> BETA is COMPLEX*16
*> On entry, BETA specifies the scalar beta. When BETA is
*> supplied as zero then C need not be set on input.
*> \endverbatim
*>
*> \param[in,out] C
*> \verbatim
*> C is COMPLEX*16 array of DIMENSION ( LDC, n ).
*> Before entry, the leading m by n part of the array C must
*> contain the matrix C, except when beta is zero, in which
*> case C need not be set on entry.
*> On exit, the array C is overwritten by the m by n matrix
*> ( alpha*op( A )*op( B ) + beta*C ).
*> \endverbatim
*>
*> \param[in] LDC
*> \verbatim
*> LDC is INTEGER
*> On entry, LDC specifies the first dimension of C as declared
*> in the calling (sub) program. LDC must be at least
*> max( 1, m ).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level3
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 3 Blas routine.
*>
*> -- Written on 8-February-1989.
*> Jack Dongarra, Argonne National Laboratory.
*> Iain Duff, AERE Harwell.
*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
*> Sven Hammarling, Numerical Algorithms Group Ltd.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
*
* -- Reference BLAS level3 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA,BETA
INTEGER K,LDA,LDB,LDC,M,N
CHARACTER TRANSA,TRANSB
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
* ..
*
* =====================================================================
*
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG,MAX
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP
INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
LOGICAL CONJA,CONJB,NOTA,NOTB
* ..
* .. Parameters ..
COMPLEX*16 ONE
PARAMETER (ONE= (1.0D+0,0.0D+0))
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
*
* Set NOTA and NOTB as true if A and B respectively are not
* conjugated or transposed, set CONJA and CONJB as true if A and
* B respectively are to be transposed but not conjugated and set
* NROWA, NCOLA and NROWB as the number of rows and columns of A
* and the number of rows of B respectively.
*
NOTA = LSAME(TRANSA,'N')
NOTB = LSAME(TRANSB,'N')
CONJA = LSAME(TRANSA,'C')
CONJB = LSAME(TRANSB,'C')
IF (NOTA) THEN
NROWA = M
NCOLA = K
ELSE
NROWA = K
NCOLA = M
END IF
IF (NOTB) THEN
NROWB = K
ELSE
NROWB = N
END IF
*
* Test the input parameters.
*
INFO = 0
IF ((.NOT.NOTA) .AND. (.NOT.CONJA) .AND.
+ (.NOT.LSAME(TRANSA,'T'))) THEN
INFO = 1
ELSE IF ((.NOT.NOTB) .AND. (.NOT.CONJB) .AND.
+ (.NOT.LSAME(TRANSB,'T'))) THEN
INFO = 2
ELSE IF (M.LT.0) THEN
INFO = 3
ELSE IF (N.LT.0) THEN
INFO = 4
ELSE IF (K.LT.0) THEN
INFO = 5
ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
INFO = 8
ELSE IF (LDB.LT.MAX(1,NROWB)) THEN
INFO = 10
ELSE IF (LDC.LT.MAX(1,M)) THEN
INFO = 13
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZGEMM ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+ (((ALPHA.EQ.ZERO).OR. (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
*
* And when alpha.eq.zero.
*
IF (ALPHA.EQ.ZERO) THEN
IF (BETA.EQ.ZERO) THEN
DO 20 J = 1,N
DO 10 I = 1,M
C(I,J) = ZERO
10 CONTINUE
20 CONTINUE
ELSE
DO 40 J = 1,N
DO 30 I = 1,M
C(I,J) = BETA*C(I,J)
30 CONTINUE
40 CONTINUE
END IF
RETURN
END IF
*
* Start the operations.
*
IF (NOTB) THEN
IF (NOTA) THEN
*
* Form C := alpha*A*B + beta*C.
*
DO 90 J = 1,N
IF (BETA.EQ.ZERO) THEN
DO 50 I = 1,M
C(I,J) = ZERO
50 CONTINUE
ELSE IF (BETA.NE.ONE) THEN
DO 60 I = 1,M
C(I,J) = BETA*C(I,J)
60 CONTINUE
END IF
DO 80 L = 1,K
IF (B(L,J).NE.ZERO) THEN
TEMP = ALPHA*B(L,J)
DO 70 I = 1,M
C(I,J) = C(I,J) + TEMP*A(I,L)
70 CONTINUE
END IF
80 CONTINUE
90 CONTINUE
ELSE IF (CONJA) THEN
*
* Form C := alpha*A**H*B + beta*C.
*
DO 120 J = 1,N
DO 110 I = 1,M
TEMP = ZERO
DO 100 L = 1,K
TEMP = TEMP + DCONJG(A(L,I))*B(L,J)
100 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
110 CONTINUE
120 CONTINUE
ELSE
*
* Form C := alpha*A**T*B + beta*C
*
DO 150 J = 1,N
DO 140 I = 1,M
TEMP = ZERO
DO 130 L = 1,K
TEMP = TEMP + A(L,I)*B(L,J)
130 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
140 CONTINUE
150 CONTINUE
END IF
ELSE IF (NOTA) THEN
IF (CONJB) THEN
*
* Form C := alpha*A*B**H + beta*C.
*
DO 200 J = 1,N
IF (BETA.EQ.ZERO) THEN
DO 160 I = 1,M
C(I,J) = ZERO
160 CONTINUE
ELSE IF (BETA.NE.ONE) THEN
DO 170 I = 1,M
C(I,J) = BETA*C(I,J)
170 CONTINUE
END IF
DO 190 L = 1,K
IF (B(J,L).NE.ZERO) THEN
TEMP = ALPHA*DCONJG(B(J,L))
DO 180 I = 1,M
C(I,J) = C(I,J) + TEMP*A(I,L)
180 CONTINUE
END IF
190 CONTINUE
200 CONTINUE
ELSE
*
* Form C := alpha*A*B**T + beta*C
*
DO 250 J = 1,N
IF (BETA.EQ.ZERO) THEN
DO 210 I = 1,M
C(I,J) = ZERO
210 CONTINUE
ELSE IF (BETA.NE.ONE) THEN
DO 220 I = 1,M
C(I,J) = BETA*C(I,J)
220 CONTINUE
END IF
DO 240 L = 1,K
IF (B(J,L).NE.ZERO) THEN
TEMP = ALPHA*B(J,L)
DO 230 I = 1,M
C(I,J) = C(I,J) + TEMP*A(I,L)
230 CONTINUE
END IF
240 CONTINUE
250 CONTINUE
END IF
ELSE IF (CONJA) THEN
IF (CONJB) THEN
*
* Form C := alpha*A**H*B**H + beta*C.
*
DO 280 J = 1,N
DO 270 I = 1,M
TEMP = ZERO
DO 260 L = 1,K
TEMP = TEMP + DCONJG(A(L,I))*DCONJG(B(J,L))
260 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
270 CONTINUE
280 CONTINUE
ELSE
*
* Form C := alpha*A**H*B**T + beta*C
*
DO 310 J = 1,N
DO 300 I = 1,M
TEMP = ZERO
DO 290 L = 1,K
TEMP = TEMP + DCONJG(A(L,I))*B(J,L)
290 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
300 CONTINUE
310 CONTINUE
END IF
ELSE
IF (CONJB) THEN
*
* Form C := alpha*A**T*B**H + beta*C
*
DO 340 J = 1,N
DO 330 I = 1,M
TEMP = ZERO
DO 320 L = 1,K
TEMP = TEMP + A(L,I)*DCONJG(B(J,L))
320 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
330 CONTINUE
340 CONTINUE
ELSE
*
* Form C := alpha*A**T*B**T + beta*C
*
DO 370 J = 1,N
DO 360 I = 1,M
TEMP = ZERO
DO 350 L = 1,K
TEMP = TEMP + A(L,I)*B(J,L)
350 CONTINUE
IF (BETA.EQ.ZERO) THEN
C(I,J) = ALPHA*TEMP
ELSE
C(I,J) = ALPHA*TEMP + BETA*C(I,J)
END IF
360 CONTINUE
370 CONTINUE
END IF
END IF
*
RETURN
*
* End of ZGEMM .
*
END

354
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*> \brief \b ZGEMV
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA,BETA
* INTEGER INCX,INCY,LDA,M,N
* CHARACTER TRANS
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZGEMV performs one of the matrix-vector operations
*>
*> y := alpha*A*x + beta*y, or y := alpha*A**T*x + beta*y, or
*>
*> y := alpha*A**H*x + beta*y,
*>
*> where alpha and beta are scalars, x and y are vectors and A is an
*> m by n matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] TRANS
*> \verbatim
*> TRANS is CHARACTER*1
*> On entry, TRANS specifies the operation to be performed as
*> follows:
*>
*> TRANS = 'N' or 'n' y := alpha*A*x + beta*y.
*>
*> TRANS = 'T' or 't' y := alpha*A**T*x + beta*y.
*>
*> TRANS = 'C' or 'c' y := alpha*A**H*x + beta*y.
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> On entry, M specifies the number of rows of the matrix A.
*> M must be at least zero.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the number of columns of the matrix A.
*> N must be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
*> Before entry, the leading m by n part of the array A must
*> contain the matrix of coefficients.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. LDA must be at least
*> max( 1, m ).
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16 array of DIMENSION at least
*> ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n'
*> and at least
*> ( 1 + ( m - 1 )*abs( INCX ) ) otherwise.
*> Before entry, the incremented array X must contain the
*> vector x.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> On entry, INCX specifies the increment for the elements of
*> X. INCX must not be zero.
*> \endverbatim
*>
*> \param[in] BETA
*> \verbatim
*> BETA is COMPLEX*16
*> On entry, BETA specifies the scalar beta. When BETA is
*> supplied as zero then Y need not be set on input.
*> \endverbatim
*>
*> \param[in,out] Y
*> \verbatim
*> Y is COMPLEX*16 array of DIMENSION at least
*> ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n'
*> and at least
*> ( 1 + ( n - 1 )*abs( INCY ) ) otherwise.
*> Before entry with BETA non-zero, the incremented array Y
*> must contain the vector y. On exit, Y is overwritten by the
*> updated vector y.
*> \endverbatim
*>
*> \param[in] INCY
*> \verbatim
*> INCY is INTEGER
*> On entry, INCY specifies the increment for the elements of
*> Y. INCY must not be zero.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level2
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 2 Blas routine.
*> The vector and matrix arguments are not referenced when N = 0, or M = 0
*>
*> -- Written on 22-October-1986.
*> Jack Dongarra, Argonne National Lab.
*> Jeremy Du Croz, Nag Central Office.
*> Sven Hammarling, Nag Central Office.
*> Richard Hanson, Sandia National Labs.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
*
* -- Reference BLAS level2 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA,BETA
INTEGER INCX,INCY,LDA,M,N
CHARACTER TRANS
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE
PARAMETER (ONE= (1.0D+0,0.0D+0))
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP
INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY,LENX,LENY
LOGICAL NOCONJ
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG,MAX
* ..
*
* Test the input parameters.
*
INFO = 0
IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+ .NOT.LSAME(TRANS,'C')) THEN
INFO = 1
ELSE IF (M.LT.0) THEN
INFO = 2
ELSE IF (N.LT.0) THEN
INFO = 3
ELSE IF (LDA.LT.MAX(1,M)) THEN
INFO = 6
ELSE IF (INCX.EQ.0) THEN
INFO = 8
ELSE IF (INCY.EQ.0) THEN
INFO = 11
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZGEMV ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+ ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
*
NOCONJ = LSAME(TRANS,'T')
*
* Set LENX and LENY, the lengths of the vectors x and y, and set
* up the start points in X and Y.
*
IF (LSAME(TRANS,'N')) THEN
LENX = N
LENY = M
ELSE
LENX = M
LENY = N
END IF
IF (INCX.GT.0) THEN
KX = 1
ELSE
KX = 1 - (LENX-1)*INCX
END IF
IF (INCY.GT.0) THEN
KY = 1
ELSE
KY = 1 - (LENY-1)*INCY
END IF
*
* Start the operations. In this version the elements of A are
* accessed sequentially with one pass through A.
*
* First form y := beta*y.
*
IF (BETA.NE.ONE) THEN
IF (INCY.EQ.1) THEN
IF (BETA.EQ.ZERO) THEN
DO 10 I = 1,LENY
Y(I) = ZERO
10 CONTINUE
ELSE
DO 20 I = 1,LENY
Y(I) = BETA*Y(I)
20 CONTINUE
END IF
ELSE
IY = KY
IF (BETA.EQ.ZERO) THEN
DO 30 I = 1,LENY
Y(IY) = ZERO
IY = IY + INCY
30 CONTINUE
ELSE
DO 40 I = 1,LENY
Y(IY) = BETA*Y(IY)
IY = IY + INCY
40 CONTINUE
END IF
END IF
END IF
IF (ALPHA.EQ.ZERO) RETURN
IF (LSAME(TRANS,'N')) THEN
*
* Form y := alpha*A*x + y.
*
JX = KX
IF (INCY.EQ.1) THEN
DO 60 J = 1,N
IF (X(JX).NE.ZERO) THEN
TEMP = ALPHA*X(JX)
DO 50 I = 1,M
Y(I) = Y(I) + TEMP*A(I,J)
50 CONTINUE
END IF
JX = JX + INCX
60 CONTINUE
ELSE
DO 80 J = 1,N
IF (X(JX).NE.ZERO) THEN
TEMP = ALPHA*X(JX)
IY = KY
DO 70 I = 1,M
Y(IY) = Y(IY) + TEMP*A(I,J)
IY = IY + INCY
70 CONTINUE
END IF
JX = JX + INCX
80 CONTINUE
END IF
ELSE
*
* Form y := alpha*A**T*x + y or y := alpha*A**H*x + y.
*
JY = KY
IF (INCX.EQ.1) THEN
DO 110 J = 1,N
TEMP = ZERO
IF (NOCONJ) THEN
DO 90 I = 1,M
TEMP = TEMP + A(I,J)*X(I)
90 CONTINUE
ELSE
DO 100 I = 1,M
TEMP = TEMP + DCONJG(A(I,J))*X(I)
100 CONTINUE
END IF
Y(JY) = Y(JY) + ALPHA*TEMP
JY = JY + INCY
110 CONTINUE
ELSE
DO 140 J = 1,N
TEMP = ZERO
IX = KX
IF (NOCONJ) THEN
DO 120 I = 1,M
TEMP = TEMP + A(I,J)*X(IX)
IX = IX + INCX
120 CONTINUE
ELSE
DO 130 I = 1,M
TEMP = TEMP + DCONJG(A(I,J))*X(IX)
IX = IX + INCX
130 CONTINUE
END IF
Y(JY) = Y(JY) + ALPHA*TEMP
JY = JY + INCY
140 CONTINUE
END IF
END IF
*
RETURN
*
* End of ZGEMV .
*
END

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*> \brief \b ZGERC
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA
* INTEGER INCX,INCY,LDA,M,N
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZGERC performs the rank 1 operation
*>
*> A := alpha*x*y**H + A,
*>
*> where alpha is a scalar, x is an m element vector, y is an n element
*> vector and A is an m by n matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> On entry, M specifies the number of rows of the matrix A.
*> M must be at least zero.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the number of columns of the matrix A.
*> N must be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16 array of dimension at least
*> ( 1 + ( m - 1 )*abs( INCX ) ).
*> Before entry, the incremented array X must contain the m
*> element vector x.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> On entry, INCX specifies the increment for the elements of
*> X. INCX must not be zero.
*> \endverbatim
*>
*> \param[in] Y
*> \verbatim
*> Y is COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCY ) ).
*> Before entry, the incremented array Y must contain the n
*> element vector y.
*> \endverbatim
*>
*> \param[in] INCY
*> \verbatim
*> INCY is INTEGER
*> On entry, INCY specifies the increment for the elements of
*> Y. INCY must not be zero.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
*> Before entry, the leading m by n part of the array A must
*> contain the matrix of coefficients. On exit, A is
*> overwritten by the updated matrix.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. LDA must be at least
*> max( 1, m ).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level2
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 2 Blas routine.
*>
*> -- Written on 22-October-1986.
*> Jack Dongarra, Argonne National Lab.
*> Jeremy Du Croz, Nag Central Office.
*> Sven Hammarling, Nag Central Office.
*> Richard Hanson, Sandia National Labs.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
*
* -- Reference BLAS level2 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA
INTEGER INCX,INCY,LDA,M,N
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP
INTEGER I,INFO,IX,J,JY,KX
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG,MAX
* ..
*
* Test the input parameters.
*
INFO = 0
IF (M.LT.0) THEN
INFO = 1
ELSE IF (N.LT.0) THEN
INFO = 2
ELSE IF (INCX.EQ.0) THEN
INFO = 5
ELSE IF (INCY.EQ.0) THEN
INFO = 7
ELSE IF (LDA.LT.MAX(1,M)) THEN
INFO = 9
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZGERC ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((M.EQ.0) .OR. (N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
*
* Start the operations. In this version the elements of A are
* accessed sequentially with one pass through A.
*
IF (INCY.GT.0) THEN
JY = 1
ELSE
JY = 1 - (N-1)*INCY
END IF
IF (INCX.EQ.1) THEN
DO 20 J = 1,N
IF (Y(JY).NE.ZERO) THEN
TEMP = ALPHA*DCONJG(Y(JY))
DO 10 I = 1,M
A(I,J) = A(I,J) + X(I)*TEMP
10 CONTINUE
END IF
JY = JY + INCY
20 CONTINUE
ELSE
IF (INCX.GT.0) THEN
KX = 1
ELSE
KX = 1 - (M-1)*INCX
END IF
DO 40 J = 1,N
IF (Y(JY).NE.ZERO) THEN
TEMP = ALPHA*DCONJG(Y(JY))
IX = KX
DO 30 I = 1,M
A(I,J) = A(I,J) + X(IX)*TEMP
IX = IX + INCX
30 CONTINUE
END IF
JY = JY + INCY
40 CONTINUE
END IF
*
RETURN
*
* End of ZGERC .
*
END

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*> \brief <b> ZHEEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for HE matrices</b>
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZHEEV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zheev.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zheev.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zheev.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
* INFO )
*
* .. Scalar Arguments ..
* CHARACTER JOBZ, UPLO
* INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION RWORK( * ), W( * )
* COMPLEX*16 A( LDA, * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHEEV computes all eigenvalues and, optionally, eigenvectors of a
*> complex Hermitian matrix A.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] JOBZ
*> \verbatim
*> JOBZ is CHARACTER*1
*> = 'N': Compute eigenvalues only;
*> = 'V': Compute eigenvalues and eigenvectors.
*> \endverbatim
*>
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangle of A is stored;
*> = 'L': Lower triangle of A is stored.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA, N)
*> On entry, the Hermitian matrix A. If UPLO = 'U', the
*> leading N-by-N upper triangular part of A contains the
*> upper triangular part of the matrix A. If UPLO = 'L',
*> the leading N-by-N lower triangular part of A contains
*> the lower triangular part of the matrix A.
*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
*> orthonormal eigenvectors of the matrix A.
*> If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
*> or the upper triangle (if UPLO='U') of A, including the
*> diagonal, is destroyed.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] W
*> \verbatim
*> W is DOUBLE PRECISION array, dimension (N)
*> If INFO = 0, the eigenvalues in ascending order.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The length of the array WORK. LWORK >= max(1,2*N-1).
*> For optimal efficiency, LWORK >= (NB+1)*N,
*> where NB is the blocksize for ZHETRD returned by ILAENV.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] RWORK
*> \verbatim
*> RWORK is DOUBLE PRECISION array, dimension (max(1, 3*N-2))
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> > 0: if INFO = i, the algorithm failed to converge; i
*> off-diagonal elements of an intermediate tridiagonal
*> form did not converge to zero.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16HEeigen
*
* =====================================================================
SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
$ INFO )
*
* -- LAPACK driver routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER JOBZ, UPLO
INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION RWORK( * ), W( * )
COMPLEX*16 A( LDA, * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO, ONE
PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
COMPLEX*16 CONE
PARAMETER ( CONE = ( 1.0D0, 0.0D0 ) )
* ..
* .. Local Scalars ..
LOGICAL LOWER, LQUERY, WANTZ
INTEGER IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
$ LLWORK, LWKOPT, NB
DOUBLE PRECISION ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
$ SMLNUM
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
DOUBLE PRECISION DLAMCH, ZLANHE
EXTERNAL LSAME, ILAENV, DLAMCH, ZLANHE
* ..
* .. External Subroutines ..
EXTERNAL DSCAL, DSTERF, XERBLA, ZHETRD, ZLASCL, ZSTEQR,
$ ZUNGTR
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX, SQRT
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
WANTZ = LSAME( JOBZ, 'V' )
LOWER = LSAME( UPLO, 'L' )
LQUERY = ( LWORK.EQ.-1 )
*
INFO = 0
IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
INFO = -1
ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
INFO = -2
ELSE IF( N.LT.0 ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -5
END IF
*
IF( INFO.EQ.0 ) THEN
NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
LWKOPT = MAX( 1, ( NB+1 )*N )
WORK( 1 ) = LWKOPT
*
IF( LWORK.LT.MAX( 1, 2*N-1 ) .AND. .NOT.LQUERY )
$ INFO = -8
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZHEEV ', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 ) THEN
RETURN
END IF
*
IF( N.EQ.1 ) THEN
W( 1 ) = A( 1, 1 )
WORK( 1 ) = 1
IF( WANTZ )
$ A( 1, 1 ) = CONE
RETURN
END IF
*
* Get machine constants.
*
SAFMIN = DLAMCH( 'Safe minimum' )
EPS = DLAMCH( 'Precision' )
SMLNUM = SAFMIN / EPS
BIGNUM = ONE / SMLNUM
RMIN = SQRT( SMLNUM )
RMAX = SQRT( BIGNUM )
*
* Scale matrix to allowable range, if necessary.
*
ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK )
ISCALE = 0
IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
ISCALE = 1
SIGMA = RMIN / ANRM
ELSE IF( ANRM.GT.RMAX ) THEN
ISCALE = 1
SIGMA = RMAX / ANRM
END IF
IF( ISCALE.EQ.1 )
$ CALL ZLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
*
* Call ZHETRD to reduce Hermitian matrix to tridiagonal form.
*
INDE = 1
INDTAU = 1
INDWRK = INDTAU + N
LLWORK = LWORK - INDWRK + 1
CALL ZHETRD( UPLO, N, A, LDA, W, RWORK( INDE ), WORK( INDTAU ),
$ WORK( INDWRK ), LLWORK, IINFO )
*
* For eigenvalues only, call DSTERF. For eigenvectors, first call
* ZUNGTR to generate the unitary matrix, then call ZSTEQR.
*
IF( .NOT.WANTZ ) THEN
CALL DSTERF( N, W, RWORK( INDE ), INFO )
ELSE
CALL ZUNGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
$ LLWORK, IINFO )
INDWRK = INDE + N
CALL ZSTEQR( JOBZ, N, W, RWORK( INDE ), A, LDA,
$ RWORK( INDWRK ), INFO )
END IF
*
* If matrix was scaled, then rescale eigenvalues appropriately.
*
IF( ISCALE.EQ.1 ) THEN
IF( INFO.EQ.0 ) THEN
IMAX = N
ELSE
IMAX = INFO - 1
END IF
CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
END IF
*
* Set WORK(1) to optimal complex workspace size.
*
WORK( 1 ) = LWKOPT
*
RETURN
*
* End of ZHEEV
*
END

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*> \brief \b ZHEMV
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA,BETA
* INTEGER INCX,INCY,LDA,N
* CHARACTER UPLO
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHEMV performs the matrix-vector operation
*>
*> y := alpha*A*x + beta*y,
*>
*> where alpha and beta are scalars, x and y are n element vectors and
*> A is an n by n hermitian matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> On entry, UPLO specifies whether the upper or lower
*> triangular part of the array A is to be referenced as
*> follows:
*>
*> UPLO = 'U' or 'u' Only the upper triangular part of A
*> is to be referenced.
*>
*> UPLO = 'L' or 'l' Only the lower triangular part of A
*> is to be referenced.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the order of the matrix A.
*> N must be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
*> Before entry with UPLO = 'U' or 'u', the leading n by n
*> upper triangular part of the array A must contain the upper
*> triangular part of the hermitian matrix and the strictly
*> lower triangular part of A is not referenced.
*> Before entry with UPLO = 'L' or 'l', the leading n by n
*> lower triangular part of the array A must contain the lower
*> triangular part of the hermitian matrix and the strictly
*> upper triangular part of A is not referenced.
*> Note that the imaginary parts of the diagonal elements need
*> not be set and are assumed to be zero.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. LDA must be at least
*> max( 1, n ).
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCX ) ).
*> Before entry, the incremented array X must contain the n
*> element vector x.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> On entry, INCX specifies the increment for the elements of
*> X. INCX must not be zero.
*> \endverbatim
*>
*> \param[in] BETA
*> \verbatim
*> BETA is COMPLEX*16
*> On entry, BETA specifies the scalar beta. When BETA is
*> supplied as zero then Y need not be set on input.
*> \endverbatim
*>
*> \param[in,out] Y
*> \verbatim
*> Y is COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCY ) ).
*> Before entry, the incremented array Y must contain the n
*> element vector y. On exit, Y is overwritten by the updated
*> vector y.
*> \endverbatim
*>
*> \param[in] INCY
*> \verbatim
*> INCY is INTEGER
*> On entry, INCY specifies the increment for the elements of
*> Y. INCY must not be zero.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level2
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 2 Blas routine.
*> The vector and matrix arguments are not referenced when N = 0, or M = 0
*>
*> -- Written on 22-October-1986.
*> Jack Dongarra, Argonne National Lab.
*> Jeremy Du Croz, Nag Central Office.
*> Sven Hammarling, Nag Central Office.
*> Richard Hanson, Sandia National Labs.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
*
* -- Reference BLAS level2 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA,BETA
INTEGER INCX,INCY,LDA,N
CHARACTER UPLO
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE
PARAMETER (ONE= (1.0D+0,0.0D+0))
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP1,TEMP2
INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE,DCONJG,MAX
* ..
*
* Test the input parameters.
*
INFO = 0
IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
INFO = 1
ELSE IF (N.LT.0) THEN
INFO = 2
ELSE IF (LDA.LT.MAX(1,N)) THEN
INFO = 5
ELSE IF (INCX.EQ.0) THEN
INFO = 7
ELSE IF (INCY.EQ.0) THEN
INFO = 10
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZHEMV ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((N.EQ.0) .OR. ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
*
* Set up the start points in X and Y.
*
IF (INCX.GT.0) THEN
KX = 1
ELSE
KX = 1 - (N-1)*INCX
END IF
IF (INCY.GT.0) THEN
KY = 1
ELSE
KY = 1 - (N-1)*INCY
END IF
*
* Start the operations. In this version the elements of A are
* accessed sequentially with one pass through the triangular part
* of A.
*
* First form y := beta*y.
*
IF (BETA.NE.ONE) THEN
IF (INCY.EQ.1) THEN
IF (BETA.EQ.ZERO) THEN
DO 10 I = 1,N
Y(I) = ZERO
10 CONTINUE
ELSE
DO 20 I = 1,N
Y(I) = BETA*Y(I)
20 CONTINUE
END IF
ELSE
IY = KY
IF (BETA.EQ.ZERO) THEN
DO 30 I = 1,N
Y(IY) = ZERO
IY = IY + INCY
30 CONTINUE
ELSE
DO 40 I = 1,N
Y(IY) = BETA*Y(IY)
IY = IY + INCY
40 CONTINUE
END IF
END IF
END IF
IF (ALPHA.EQ.ZERO) RETURN
IF (LSAME(UPLO,'U')) THEN
*
* Form y when A is stored in upper triangle.
*
IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
DO 60 J = 1,N
TEMP1 = ALPHA*X(J)
TEMP2 = ZERO
DO 50 I = 1,J - 1
Y(I) = Y(I) + TEMP1*A(I,J)
TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
50 CONTINUE
Y(J) = Y(J) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
60 CONTINUE
ELSE
JX = KX
JY = KY
DO 80 J = 1,N
TEMP1 = ALPHA*X(JX)
TEMP2 = ZERO
IX = KX
IY = KY
DO 70 I = 1,J - 1
Y(IY) = Y(IY) + TEMP1*A(I,J)
TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
IX = IX + INCX
IY = IY + INCY
70 CONTINUE
Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
JX = JX + INCX
JY = JY + INCY
80 CONTINUE
END IF
ELSE
*
* Form y when A is stored in lower triangle.
*
IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
DO 100 J = 1,N
TEMP1 = ALPHA*X(J)
TEMP2 = ZERO
Y(J) = Y(J) + TEMP1*DBLE(A(J,J))
DO 90 I = J + 1,N
Y(I) = Y(I) + TEMP1*A(I,J)
TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
90 CONTINUE
Y(J) = Y(J) + ALPHA*TEMP2
100 CONTINUE
ELSE
JX = KX
JY = KY
DO 120 J = 1,N
TEMP1 = ALPHA*X(JX)
TEMP2 = ZERO
Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J))
IX = JX
IY = JY
DO 110 I = J + 1,N
IX = IX + INCX
IY = IY + INCY
Y(IY) = Y(IY) + TEMP1*A(I,J)
TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
110 CONTINUE
Y(JY) = Y(JY) + ALPHA*TEMP2
JX = JX + INCX
JY = JY + INCY
120 CONTINUE
END IF
END IF
*
RETURN
*
* End of ZHEMV .
*
END

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*> \brief \b ZHER2
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA
* INTEGER INCX,INCY,LDA,N
* CHARACTER UPLO
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHER2 performs the hermitian rank 2 operation
*>
*> A := alpha*x*y**H + conjg( alpha )*y*x**H + A,
*>
*> where alpha is a scalar, x and y are n element vectors and A is an n
*> by n hermitian matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> On entry, UPLO specifies whether the upper or lower
*> triangular part of the array A is to be referenced as
*> follows:
*>
*> UPLO = 'U' or 'u' Only the upper triangular part of A
*> is to be referenced.
*>
*> UPLO = 'L' or 'l' Only the lower triangular part of A
*> is to be referenced.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the order of the matrix A.
*> N must be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCX ) ).
*> Before entry, the incremented array X must contain the n
*> element vector x.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> On entry, INCX specifies the increment for the elements of
*> X. INCX must not be zero.
*> \endverbatim
*>
*> \param[in] Y
*> \verbatim
*> Y is COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCY ) ).
*> Before entry, the incremented array Y must contain the n
*> element vector y.
*> \endverbatim
*>
*> \param[in] INCY
*> \verbatim
*> INCY is INTEGER
*> On entry, INCY specifies the increment for the elements of
*> Y. INCY must not be zero.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
*> Before entry with UPLO = 'U' or 'u', the leading n by n
*> upper triangular part of the array A must contain the upper
*> triangular part of the hermitian matrix and the strictly
*> lower triangular part of A is not referenced. On exit, the
*> upper triangular part of the array A is overwritten by the
*> upper triangular part of the updated matrix.
*> Before entry with UPLO = 'L' or 'l', the leading n by n
*> lower triangular part of the array A must contain the lower
*> triangular part of the hermitian matrix and the strictly
*> upper triangular part of A is not referenced. On exit, the
*> lower triangular part of the array A is overwritten by the
*> lower triangular part of the updated matrix.
*> Note that the imaginary parts of the diagonal elements need
*> not be set, they are assumed to be zero, and on exit they
*> are set to zero.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. LDA must be at least
*> max( 1, n ).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level2
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 2 Blas routine.
*>
*> -- Written on 22-October-1986.
*> Jack Dongarra, Argonne National Lab.
*> Jeremy Du Croz, Nag Central Office.
*> Sven Hammarling, Nag Central Office.
*> Richard Hanson, Sandia National Labs.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
*
* -- Reference BLAS level2 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA
INTEGER INCX,INCY,LDA,N
CHARACTER UPLO
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),X(*),Y(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP1,TEMP2
INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE,DCONJG,MAX
* ..
*
* Test the input parameters.
*
INFO = 0
IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
INFO = 1
ELSE IF (N.LT.0) THEN
INFO = 2
ELSE IF (INCX.EQ.0) THEN
INFO = 5
ELSE IF (INCY.EQ.0) THEN
INFO = 7
ELSE IF (LDA.LT.MAX(1,N)) THEN
INFO = 9
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZHER2 ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
*
* Set up the start points in X and Y if the increments are not both
* unity.
*
IF ((INCX.NE.1) .OR. (INCY.NE.1)) THEN
IF (INCX.GT.0) THEN
KX = 1
ELSE
KX = 1 - (N-1)*INCX
END IF
IF (INCY.GT.0) THEN
KY = 1
ELSE
KY = 1 - (N-1)*INCY
END IF
JX = KX
JY = KY
END IF
*
* Start the operations. In this version the elements of A are
* accessed sequentially with one pass through the triangular part
* of A.
*
IF (LSAME(UPLO,'U')) THEN
*
* Form A when A is stored in the upper triangle.
*
IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
DO 20 J = 1,N
IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(Y(J))
TEMP2 = DCONJG(ALPHA*X(J))
DO 10 I = 1,J - 1
A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
10 CONTINUE
A(J,J) = DBLE(A(J,J)) +
+ DBLE(X(J)*TEMP1+Y(J)*TEMP2)
ELSE
A(J,J) = DBLE(A(J,J))
END IF
20 CONTINUE
ELSE
DO 40 J = 1,N
IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(Y(JY))
TEMP2 = DCONJG(ALPHA*X(JX))
IX = KX
IY = KY
DO 30 I = 1,J - 1
A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
IX = IX + INCX
IY = IY + INCY
30 CONTINUE
A(J,J) = DBLE(A(J,J)) +
+ DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
ELSE
A(J,J) = DBLE(A(J,J))
END IF
JX = JX + INCX
JY = JY + INCY
40 CONTINUE
END IF
ELSE
*
* Form A when A is stored in the lower triangle.
*
IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
DO 60 J = 1,N
IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(Y(J))
TEMP2 = DCONJG(ALPHA*X(J))
A(J,J) = DBLE(A(J,J)) +
+ DBLE(X(J)*TEMP1+Y(J)*TEMP2)
DO 50 I = J + 1,N
A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
50 CONTINUE
ELSE
A(J,J) = DBLE(A(J,J))
END IF
60 CONTINUE
ELSE
DO 80 J = 1,N
IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(Y(JY))
TEMP2 = DCONJG(ALPHA*X(JX))
A(J,J) = DBLE(A(J,J)) +
+ DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
IX = JX
IY = JY
DO 70 I = J + 1,N
IX = IX + INCX
IY = IY + INCY
A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
70 CONTINUE
ELSE
A(J,J) = DBLE(A(J,J))
END IF
JX = JX + INCX
JY = JY + INCY
80 CONTINUE
END IF
END IF
*
RETURN
*
* End of ZHER2 .
*
END

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*> \brief \b ZHER2K
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA
* DOUBLE PRECISION BETA
* INTEGER K,LDA,LDB,LDC,N
* CHARACTER TRANS,UPLO
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHER2K performs one of the hermitian rank 2k operations
*>
*> C := alpha*A*B**H + conjg( alpha )*B*A**H + beta*C,
*>
*> or
*>
*> C := alpha*A**H*B + conjg( alpha )*B**H*A + beta*C,
*>
*> where alpha and beta are scalars with beta real, C is an n by n
*> hermitian matrix and A and B are n by k matrices in the first case
*> and k by n matrices in the second case.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> On entry, UPLO specifies whether the upper or lower
*> triangular part of the array C is to be referenced as
*> follows:
*>
*> UPLO = 'U' or 'u' Only the upper triangular part of C
*> is to be referenced.
*>
*> UPLO = 'L' or 'l' Only the lower triangular part of C
*> is to be referenced.
*> \endverbatim
*>
*> \param[in] TRANS
*> \verbatim
*> TRANS is CHARACTER*1
*> On entry, TRANS specifies the operation to be performed as
*> follows:
*>
*> TRANS = 'N' or 'n' C := alpha*A*B**H +
*> conjg( alpha )*B*A**H +
*> beta*C.
*>
*> TRANS = 'C' or 'c' C := alpha*A**H*B +
*> conjg( alpha )*B**H*A +
*> beta*C.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the order of the matrix C. N must be
*> at least zero.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> On entry with TRANS = 'N' or 'n', K specifies the number
*> of columns of the matrices A and B, and on entry with
*> TRANS = 'C' or 'c', K specifies the number of rows of the
*> matrices A and B. K must be at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16 .
*> On entry, ALPHA specifies the scalar alpha.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
*> k when TRANS = 'N' or 'n', and is n otherwise.
*> Before entry with TRANS = 'N' or 'n', the leading n by k
*> part of the array A must contain the matrix A, otherwise
*> the leading k by n part of the array A must contain the
*> matrix A.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. When TRANS = 'N' or 'n'
*> then LDA must be at least max( 1, n ), otherwise LDA must
*> be at least max( 1, k ).
*> \endverbatim
*>
*> \param[in] B
*> \verbatim
*> B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
*> k when TRANS = 'N' or 'n', and is n otherwise.
*> Before entry with TRANS = 'N' or 'n', the leading n by k
*> part of the array B must contain the matrix B, otherwise
*> the leading k by n part of the array B must contain the
*> matrix B.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> On entry, LDB specifies the first dimension of B as declared
*> in the calling (sub) program. When TRANS = 'N' or 'n'
*> then LDB must be at least max( 1, n ), otherwise LDB must
*> be at least max( 1, k ).
*> Unchanged on exit.
*> \endverbatim
*>
*> \param[in] BETA
*> \verbatim
*> BETA is DOUBLE PRECISION .
*> On entry, BETA specifies the scalar beta.
*> \endverbatim
*>
*> \param[in,out] C
*> \verbatim
*> C is COMPLEX*16 array of DIMENSION ( LDC, n ).
*> Before entry with UPLO = 'U' or 'u', the leading n by n
*> upper triangular part of the array C must contain the upper
*> triangular part of the hermitian matrix and the strictly
*> lower triangular part of C is not referenced. On exit, the
*> upper triangular part of the array C is overwritten by the
*> upper triangular part of the updated matrix.
*> Before entry with UPLO = 'L' or 'l', the leading n by n
*> lower triangular part of the array C must contain the lower
*> triangular part of the hermitian matrix and the strictly
*> upper triangular part of C is not referenced. On exit, the
*> lower triangular part of the array C is overwritten by the
*> lower triangular part of the updated matrix.
*> Note that the imaginary parts of the diagonal elements need
*> not be set, they are assumed to be zero, and on exit they
*> are set to zero.
*> \endverbatim
*>
*> \param[in] LDC
*> \verbatim
*> LDC is INTEGER
*> On entry, LDC specifies the first dimension of C as declared
*> in the calling (sub) program. LDC must be at least
*> max( 1, n ).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level3
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 3 Blas routine.
*>
*> -- Written on 8-February-1989.
*> Jack Dongarra, Argonne National Laboratory.
*> Iain Duff, AERE Harwell.
*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
*> Sven Hammarling, Numerical Algorithms Group Ltd.
*>
*> -- Modified 8-Nov-93 to set C(J,J) to DBLE( C(J,J) ) when BETA = 1.
*> Ed Anderson, Cray Research Inc.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
*
* -- Reference BLAS level3 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA
DOUBLE PRECISION BETA
INTEGER K,LDA,LDB,LDC,N
CHARACTER TRANS,UPLO
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
* ..
*
* =====================================================================
*
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE,DCONJG,MAX
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP1,TEMP2
INTEGER I,INFO,J,L,NROWA
LOGICAL UPPER
* ..
* .. Parameters ..
DOUBLE PRECISION ONE
PARAMETER (ONE=1.0D+0)
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
*
* Test the input parameters.
*
IF (LSAME(TRANS,'N')) THEN
NROWA = N
ELSE
NROWA = K
END IF
UPPER = LSAME(UPLO,'U')
*
INFO = 0
IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
INFO = 1
ELSE IF ((.NOT.LSAME(TRANS,'N')) .AND.
+ (.NOT.LSAME(TRANS,'C'))) THEN
INFO = 2
ELSE IF (N.LT.0) THEN
INFO = 3
ELSE IF (K.LT.0) THEN
INFO = 4
ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
INFO = 7
ELSE IF (LDB.LT.MAX(1,NROWA)) THEN
INFO = 9
ELSE IF (LDC.LT.MAX(1,N)) THEN
INFO = 12
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZHER2K',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF ((N.EQ.0) .OR. (((ALPHA.EQ.ZERO).OR.
+ (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
*
* And when alpha.eq.zero.
*
IF (ALPHA.EQ.ZERO) THEN
IF (UPPER) THEN
IF (BETA.EQ.DBLE(ZERO)) THEN
DO 20 J = 1,N
DO 10 I = 1,J
C(I,J) = ZERO
10 CONTINUE
20 CONTINUE
ELSE
DO 40 J = 1,N
DO 30 I = 1,J - 1
C(I,J) = BETA*C(I,J)
30 CONTINUE
C(J,J) = BETA*DBLE(C(J,J))
40 CONTINUE
END IF
ELSE
IF (BETA.EQ.DBLE(ZERO)) THEN
DO 60 J = 1,N
DO 50 I = J,N
C(I,J) = ZERO
50 CONTINUE
60 CONTINUE
ELSE
DO 80 J = 1,N
C(J,J) = BETA*DBLE(C(J,J))
DO 70 I = J + 1,N
C(I,J) = BETA*C(I,J)
70 CONTINUE
80 CONTINUE
END IF
END IF
RETURN
END IF
*
* Start the operations.
*
IF (LSAME(TRANS,'N')) THEN
*
* Form C := alpha*A*B**H + conjg( alpha )*B*A**H +
* C.
*
IF (UPPER) THEN
DO 130 J = 1,N
IF (BETA.EQ.DBLE(ZERO)) THEN
DO 90 I = 1,J
C(I,J) = ZERO
90 CONTINUE
ELSE IF (BETA.NE.ONE) THEN
DO 100 I = 1,J - 1
C(I,J) = BETA*C(I,J)
100 CONTINUE
C(J,J) = BETA*DBLE(C(J,J))
ELSE
C(J,J) = DBLE(C(J,J))
END IF
DO 120 L = 1,K
IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(B(J,L))
TEMP2 = DCONJG(ALPHA*A(J,L))
DO 110 I = 1,J - 1
C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+ B(I,L)*TEMP2
110 CONTINUE
C(J,J) = DBLE(C(J,J)) +
+ DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
END IF
120 CONTINUE
130 CONTINUE
ELSE
DO 180 J = 1,N
IF (BETA.EQ.DBLE(ZERO)) THEN
DO 140 I = J,N
C(I,J) = ZERO
140 CONTINUE
ELSE IF (BETA.NE.ONE) THEN
DO 150 I = J + 1,N
C(I,J) = BETA*C(I,J)
150 CONTINUE
C(J,J) = BETA*DBLE(C(J,J))
ELSE
C(J,J) = DBLE(C(J,J))
END IF
DO 170 L = 1,K
IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
TEMP1 = ALPHA*DCONJG(B(J,L))
TEMP2 = DCONJG(ALPHA*A(J,L))
DO 160 I = J + 1,N
C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+ B(I,L)*TEMP2
160 CONTINUE
C(J,J) = DBLE(C(J,J)) +
+ DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
END IF
170 CONTINUE
180 CONTINUE
END IF
ELSE
*
* Form C := alpha*A**H*B + conjg( alpha )*B**H*A +
* C.
*
IF (UPPER) THEN
DO 210 J = 1,N
DO 200 I = 1,J
TEMP1 = ZERO
TEMP2 = ZERO
DO 190 L = 1,K
TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
190 CONTINUE
IF (I.EQ.J) THEN
IF (BETA.EQ.DBLE(ZERO)) THEN
C(J,J) = DBLE(ALPHA*TEMP1+
+ DCONJG(ALPHA)*TEMP2)
ELSE
C(J,J) = BETA*DBLE(C(J,J)) +
+ DBLE(ALPHA*TEMP1+
+ DCONJG(ALPHA)*TEMP2)
END IF
ELSE
IF (BETA.EQ.DBLE(ZERO)) THEN
C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
ELSE
C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+ DCONJG(ALPHA)*TEMP2
END IF
END IF
200 CONTINUE
210 CONTINUE
ELSE
DO 240 J = 1,N
DO 230 I = J,N
TEMP1 = ZERO
TEMP2 = ZERO
DO 220 L = 1,K
TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
220 CONTINUE
IF (I.EQ.J) THEN
IF (BETA.EQ.DBLE(ZERO)) THEN
C(J,J) = DBLE(ALPHA*TEMP1+
+ DCONJG(ALPHA)*TEMP2)
ELSE
C(J,J) = BETA*DBLE(C(J,J)) +
+ DBLE(ALPHA*TEMP1+
+ DCONJG(ALPHA)*TEMP2)
END IF
ELSE
IF (BETA.EQ.DBLE(ZERO)) THEN
C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
ELSE
C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+ DCONJG(ALPHA)*TEMP2
END IF
END IF
230 CONTINUE
240 CONTINUE
END IF
END IF
*
RETURN
*
* End of ZHER2K.
*
END

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*> \brief \b ZHETD2 reduces a Hermitian matrix to real symmetric tridiagonal form by an unitary similarity transformation (unblocked algorithm).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZHETD2 + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zhetd2.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zhetd2.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zhetd2.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER INFO, LDA, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION D( * ), E( * )
* COMPLEX*16 A( LDA, * ), TAU( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHETD2 reduces a complex Hermitian matrix A to real symmetric
*> tridiagonal form T by a unitary similarity transformation:
*> Q**H * A * Q = T.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> Specifies whether the upper or lower triangular part of the
*> Hermitian matrix A is stored:
*> = 'U': Upper triangular
*> = 'L': Lower triangular
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
*> n-by-n upper triangular part of A contains the upper
*> triangular part of the matrix A, and the strictly lower
*> triangular part of A is not referenced. If UPLO = 'L', the
*> leading n-by-n lower triangular part of A contains the lower
*> triangular part of the matrix A, and the strictly upper
*> triangular part of A is not referenced.
*> On exit, if UPLO = 'U', the diagonal and first superdiagonal
*> of A are overwritten by the corresponding elements of the
*> tridiagonal matrix T, and the elements above the first
*> superdiagonal, with the array TAU, represent the unitary
*> matrix Q as a product of elementary reflectors; if UPLO
*> = 'L', the diagonal and first subdiagonal of A are over-
*> written by the corresponding elements of the tridiagonal
*> matrix T, and the elements below the first subdiagonal, with
*> the array TAU, represent the unitary matrix Q as a product
*> of elementary reflectors. See Further Details.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] D
*> \verbatim
*> D is DOUBLE PRECISION array, dimension (N)
*> The diagonal elements of the tridiagonal matrix T:
*> D(i) = A(i,i).
*> \endverbatim
*>
*> \param[out] E
*> \verbatim
*> E is DOUBLE PRECISION array, dimension (N-1)
*> The off-diagonal elements of the tridiagonal matrix T:
*> E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
*> \endverbatim
*>
*> \param[out] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (N-1)
*> The scalar factors of the elementary reflectors (see Further
*> Details).
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16HEcomputational
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> If UPLO = 'U', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(n-1) . . . H(2) H(1).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
*> A(1:i-1,i+1), and tau in TAU(i).
*>
*> If UPLO = 'L', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(1) H(2) . . . H(n-1).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
*> and tau in TAU(i).
*>
*> The contents of A on exit are illustrated by the following examples
*> with n = 5:
*>
*> if UPLO = 'U': if UPLO = 'L':
*>
*> ( d e v2 v3 v4 ) ( d )
*> ( d e v3 v4 ) ( e d )
*> ( d e v4 ) ( v1 e d )
*> ( d e ) ( v1 v2 e d )
*> ( d ) ( v1 v2 v3 e d )
*>
*> where d and e denote diagonal and off-diagonal elements of T, and vi
*> denotes an element of the vector defining H(i).
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
*
* -- LAPACK computational routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER INFO, LDA, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION D( * ), E( * )
COMPLEX*16 A( LDA, * ), TAU( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO, HALF
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ),
$ HALF = ( 0.5D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL UPPER
INTEGER I
COMPLEX*16 ALPHA, TAUI
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZAXPY, ZHEMV, ZHER2, ZLARFG
* ..
* .. External Functions ..
LOGICAL LSAME
COMPLEX*16 ZDOTC
EXTERNAL LSAME, ZDOTC
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE, MAX, MIN
* ..
* .. Executable Statements ..
*
* Test the input parameters
*
INFO = 0
UPPER = LSAME( UPLO, 'U')
IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -4
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZHETD2', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 )
$ RETURN
*
IF( UPPER ) THEN
*
* Reduce the upper triangle of A
*
A( N, N ) = DBLE( A( N, N ) )
DO 10 I = N - 1, 1, -1
*
* Generate elementary reflector H(i) = I - tau * v * v**H
* to annihilate A(1:i-1,i+1)
*
ALPHA = A( I, I+1 )
CALL ZLARFG( I, ALPHA, A( 1, I+1 ), 1, TAUI )
E( I ) = ALPHA
*
IF( TAUI.NE.ZERO ) THEN
*
* Apply H(i) from both sides to A(1:i,1:i)
*
A( I, I+1 ) = ONE
*
* Compute x := tau * A * v storing x in TAU(1:i)
*
CALL ZHEMV( UPLO, I, TAUI, A, LDA, A( 1, I+1 ), 1, ZERO,
$ TAU, 1 )
*
* Compute w := x - 1/2 * tau * (x**H * v) * v
*
ALPHA = -HALF*TAUI*ZDOTC( I, TAU, 1, A( 1, I+1 ), 1 )
CALL ZAXPY( I, ALPHA, A( 1, I+1 ), 1, TAU, 1 )
*
* Apply the transformation as a rank-2 update:
* A := A - v * w**H - w * v**H
*
CALL ZHER2( UPLO, I, -ONE, A( 1, I+1 ), 1, TAU, 1, A,
$ LDA )
*
ELSE
A( I, I ) = DBLE( A( I, I ) )
END IF
A( I, I+1 ) = E( I )
D( I+1 ) = A( I+1, I+1 )
TAU( I ) = TAUI
10 CONTINUE
D( 1 ) = A( 1, 1 )
ELSE
*
* Reduce the lower triangle of A
*
A( 1, 1 ) = DBLE( A( 1, 1 ) )
DO 20 I = 1, N - 1
*
* Generate elementary reflector H(i) = I - tau * v * v**H
* to annihilate A(i+2:n,i)
*
ALPHA = A( I+1, I )
CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, TAUI )
E( I ) = ALPHA
*
IF( TAUI.NE.ZERO ) THEN
*
* Apply H(i) from both sides to A(i+1:n,i+1:n)
*
A( I+1, I ) = ONE
*
* Compute x := tau * A * v storing y in TAU(i:n-1)
*
CALL ZHEMV( UPLO, N-I, TAUI, A( I+1, I+1 ), LDA,
$ A( I+1, I ), 1, ZERO, TAU( I ), 1 )
*
* Compute w := x - 1/2 * tau * (x**H * v) * v
*
ALPHA = -HALF*TAUI*ZDOTC( N-I, TAU( I ), 1, A( I+1, I ),
$ 1 )
CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, TAU( I ), 1 )
*
* Apply the transformation as a rank-2 update:
* A := A - v * w**H - w * v**H
*
CALL ZHER2( UPLO, N-I, -ONE, A( I+1, I ), 1, TAU( I ), 1,
$ A( I+1, I+1 ), LDA )
*
ELSE
A( I+1, I+1 ) = DBLE( A( I+1, I+1 ) )
END IF
A( I+1, I ) = E( I )
D( I ) = A( I, I )
TAU( I ) = TAUI
20 CONTINUE
D( N ) = A( N, N )
END IF
*
RETURN
*
* End of ZHETD2
*
END

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*> \brief \b ZHETRD
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZHETRD + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zhetrd.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zhetrd.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zhetrd.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION D( * ), E( * )
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZHETRD reduces a complex Hermitian matrix A to real symmetric
*> tridiagonal form T by a unitary similarity transformation:
*> Q**H * A * Q = T.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangle of A is stored;
*> = 'L': Lower triangle of A is stored.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
*> N-by-N upper triangular part of A contains the upper
*> triangular part of the matrix A, and the strictly lower
*> triangular part of A is not referenced. If UPLO = 'L', the
*> leading N-by-N lower triangular part of A contains the lower
*> triangular part of the matrix A, and the strictly upper
*> triangular part of A is not referenced.
*> On exit, if UPLO = 'U', the diagonal and first superdiagonal
*> of A are overwritten by the corresponding elements of the
*> tridiagonal matrix T, and the elements above the first
*> superdiagonal, with the array TAU, represent the unitary
*> matrix Q as a product of elementary reflectors; if UPLO
*> = 'L', the diagonal and first subdiagonal of A are over-
*> written by the corresponding elements of the tridiagonal
*> matrix T, and the elements below the first subdiagonal, with
*> the array TAU, represent the unitary matrix Q as a product
*> of elementary reflectors. See Further Details.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] D
*> \verbatim
*> D is DOUBLE PRECISION array, dimension (N)
*> The diagonal elements of the tridiagonal matrix T:
*> D(i) = A(i,i).
*> \endverbatim
*>
*> \param[out] E
*> \verbatim
*> E is DOUBLE PRECISION array, dimension (N-1)
*> The off-diagonal elements of the tridiagonal matrix T:
*> E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
*> \endverbatim
*>
*> \param[out] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (N-1)
*> The scalar factors of the elementary reflectors (see Further
*> Details).
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= 1.
*> For optimum performance LWORK >= N*NB, where NB is the
*> optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16HEcomputational
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> If UPLO = 'U', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(n-1) . . . H(2) H(1).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
*> A(1:i-1,i+1), and tau in TAU(i).
*>
*> If UPLO = 'L', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(1) H(2) . . . H(n-1).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
*> and tau in TAU(i).
*>
*> The contents of A on exit are illustrated by the following examples
*> with n = 5:
*>
*> if UPLO = 'U': if UPLO = 'L':
*>
*> ( d e v2 v3 v4 ) ( d )
*> ( d e v3 v4 ) ( e d )
*> ( d e v4 ) ( v1 e d )
*> ( d e ) ( v1 v2 e d )
*> ( d ) ( v1 v2 v3 e d )
*>
*> where d and e denote diagonal and off-diagonal elements of T, and vi
*> denotes an element of the vector defining H(i).
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION D( * ), E( * )
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE
PARAMETER ( ONE = 1.0D+0 )
COMPLEX*16 CONE
PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL LQUERY, UPPER
INTEGER I, IINFO, IWS, J, KK, LDWORK, LWKOPT, NB,
$ NBMIN, NX
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZHER2K, ZHETD2, ZLATRD
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
EXTERNAL LSAME, ILAENV
* ..
* .. Executable Statements ..
*
* Test the input parameters
*
INFO = 0
UPPER = LSAME( UPLO, 'U' )
LQUERY = ( LWORK.EQ.-1 )
IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -4
ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN
INFO = -9
END IF
*
IF( INFO.EQ.0 ) THEN
*
* Determine the block size.
*
NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
LWKOPT = N*NB
WORK( 1 ) = LWKOPT
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZHETRD', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 ) THEN
WORK( 1 ) = 1
RETURN
END IF
*
NX = N
IWS = 1
IF( NB.GT.1 .AND. NB.LT.N ) THEN
*
* Determine when to cross over from blocked to unblocked code
* (last block is always handled by unblocked code).
*
NX = MAX( NB, ILAENV( 3, 'ZHETRD', UPLO, N, -1, -1, -1 ) )
IF( NX.LT.N ) THEN
*
* Determine if workspace is large enough for blocked code.
*
LDWORK = N
IWS = LDWORK*NB
IF( LWORK.LT.IWS ) THEN
*
* Not enough workspace to use optimal NB: determine the
* minimum value of NB, and reduce NB or force use of
* unblocked code by setting NX = N.
*
NB = MAX( LWORK / LDWORK, 1 )
NBMIN = ILAENV( 2, 'ZHETRD', UPLO, N, -1, -1, -1 )
IF( NB.LT.NBMIN )
$ NX = N
END IF
ELSE
NX = N
END IF
ELSE
NB = 1
END IF
*
IF( UPPER ) THEN
*
* Reduce the upper triangle of A.
* Columns 1:kk are handled by the unblocked method.
*
KK = N - ( ( N-NX+NB-1 ) / NB )*NB
DO 20 I = N - NB + 1, KK + 1, -NB
*
* Reduce columns i:i+nb-1 to tridiagonal form and form the
* matrix W which is needed to update the unreduced part of
* the matrix
*
CALL ZLATRD( UPLO, I+NB-1, NB, A, LDA, E, TAU, WORK,
$ LDWORK )
*
* Update the unreduced submatrix A(1:i-1,1:i-1), using an
* update of the form: A := A - V*W**H - W*V**H
*
CALL ZHER2K( UPLO, 'No transpose', I-1, NB, -CONE,
$ A( 1, I ), LDA, WORK, LDWORK, ONE, A, LDA )
*
* Copy superdiagonal elements back into A, and diagonal
* elements into D
*
DO 10 J = I, I + NB - 1
A( J-1, J ) = E( J-1 )
D( J ) = A( J, J )
10 CONTINUE
20 CONTINUE
*
* Use unblocked code to reduce the last or only block
*
CALL ZHETD2( UPLO, KK, A, LDA, D, E, TAU, IINFO )
ELSE
*
* Reduce the lower triangle of A
*
DO 40 I = 1, N - NX, NB
*
* Reduce columns i:i+nb-1 to tridiagonal form and form the
* matrix W which is needed to update the unreduced part of
* the matrix
*
CALL ZLATRD( UPLO, N-I+1, NB, A( I, I ), LDA, E( I ),
$ TAU( I ), WORK, LDWORK )
*
* Update the unreduced submatrix A(i+nb:n,i+nb:n), using
* an update of the form: A := A - V*W**H - W*V**H
*
CALL ZHER2K( UPLO, 'No transpose', N-I-NB+1, NB, -CONE,
$ A( I+NB, I ), LDA, WORK( NB+1 ), LDWORK, ONE,
$ A( I+NB, I+NB ), LDA )
*
* Copy subdiagonal elements back into A, and diagonal
* elements into D
*
DO 30 J = I, I + NB - 1
A( J+1, J ) = E( J )
D( J ) = A( J, J )
30 CONTINUE
40 CONTINUE
*
* Use unblocked code to reduce the last or only block
*
CALL ZHETD2( UPLO, N-I+1, A( I, I ), LDA, D( I ), E( I ),
$ TAU( I ), IINFO )
END IF
*
WORK( 1 ) = LWKOPT
RETURN
*
* End of ZHETRD
*
END

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*> \brief \b ZLACGV conjugates a complex vector.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLACGV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlacgv.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlacgv.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlacgv.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLACGV( N, X, INCX )
*
* .. Scalar Arguments ..
* INTEGER INCX, N
* ..
* .. Array Arguments ..
* COMPLEX*16 X( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLACGV conjugates a complex vector of length N.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The length of the vector X. N >= 0.
*> \endverbatim
*>
*> \param[in,out] X
*> \verbatim
*> X is COMPLEX*16 array, dimension
*> (1+(N-1)*abs(INCX))
*> On entry, the vector of length N to be conjugated.
*> On exit, X is overwritten with conjg(X).
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> The spacing between successive elements of X.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLACGV( N, X, INCX )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INCX, N
* ..
* .. Array Arguments ..
COMPLEX*16 X( * )
* ..
*
* =====================================================================
*
* .. Local Scalars ..
INTEGER I, IOFF
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG
* ..
* .. Executable Statements ..
*
IF( INCX.EQ.1 ) THEN
DO 10 I = 1, N
X( I ) = DCONJG( X( I ) )
10 CONTINUE
ELSE
IOFF = 1
IF( INCX.LT.0 )
$ IOFF = 1 - ( N-1 )*INCX
DO 20 I = 1, N
X( IOFF ) = DCONJG( X( IOFF ) )
IOFF = IOFF + INCX
20 CONTINUE
END IF
RETURN
*
* End of ZLACGV
*
END

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*> \brief \b ZLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLADIV + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zladiv.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zladiv.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zladiv.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* COMPLEX*16 FUNCTION ZLADIV( X, Y )
*
* .. Scalar Arguments ..
* COMPLEX*16 X, Y
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLADIV := X / Y, where X and Y are complex. The computation of X / Y
*> will not overflow on an intermediary step unless the results
*> overflows.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16
*> \endverbatim
*>
*> \param[in] Y
*> \verbatim
*> Y is COMPLEX*16
*> The complex scalars X and Y.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
COMPLEX*16 FUNCTION ZLADIV( X, Y )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
COMPLEX*16 X, Y
* ..
*
* =====================================================================
*
* .. Local Scalars ..
DOUBLE PRECISION ZI, ZR
* ..
* .. External Subroutines ..
EXTERNAL DLADIV
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE, DCMPLX, DIMAG
* ..
* .. Executable Statements ..
*
CALL DLADIV( DBLE( X ), DIMAG( X ), DBLE( Y ), DIMAG( Y ), ZR,
$ ZI )
ZLADIV = DCMPLX( ZR, ZI )
*
RETURN
*
* End of ZLADIV
*
END

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*> \brief \b ZLANHE returns the value of the 1-norm, or the Frobenius norm, or the infinity norm, or the element of largest absolute value of a complex Hermitian matrix.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLANHE + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlanhe.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlanhe.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlanhe.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
*
* .. Scalar Arguments ..
* CHARACTER NORM, UPLO
* INTEGER LDA, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION WORK( * )
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLANHE returns the value of the one norm, or the Frobenius norm, or
*> the infinity norm, or the element of largest absolute value of a
*> complex hermitian matrix A.
*> \endverbatim
*>
*> \return ZLANHE
*> \verbatim
*>
*> ZLANHE = ( max(abs(A(i,j))), NORM = 'M' or 'm'
*> (
*> ( norm1(A), NORM = '1', 'O' or 'o'
*> (
*> ( normI(A), NORM = 'I' or 'i'
*> (
*> ( normF(A), NORM = 'F', 'f', 'E' or 'e'
*>
*> where norm1 denotes the one norm of a matrix (maximum column sum),
*> normI denotes the infinity norm of a matrix (maximum row sum) and
*> normF denotes the Frobenius norm of a matrix (square root of sum of
*> squares). Note that max(abs(A(i,j))) is not a consistent matrix norm.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] NORM
*> \verbatim
*> NORM is CHARACTER*1
*> Specifies the value to be returned in ZLANHE as described
*> above.
*> \endverbatim
*>
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> Specifies whether the upper or lower triangular part of the
*> hermitian matrix A is to be referenced.
*> = 'U': Upper triangular part of A is referenced
*> = 'L': Lower triangular part of A is referenced
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A. N >= 0. When N = 0, ZLANHE is
*> set to zero.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> The hermitian matrix A. If UPLO = 'U', the leading n by n
*> upper triangular part of A contains the upper triangular part
*> of the matrix A, and the strictly lower triangular part of A
*> is not referenced. If UPLO = 'L', the leading n by n lower
*> triangular part of A contains the lower triangular part of
*> the matrix A, and the strictly upper triangular part of A is
*> not referenced. Note that the imaginary parts of the diagonal
*> elements need not be set and are assumed to be zero.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(N,1).
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK)),
*> where LWORK >= N when NORM = 'I' or '1' or 'O'; otherwise,
*> WORK is not referenced.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16HEauxiliary
*
* =====================================================================
DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER NORM, UPLO
INTEGER LDA, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION WORK( * )
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE, ZERO
PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
INTEGER I, J
DOUBLE PRECISION ABSA, SCALE, SUM, VALUE
* ..
* .. External Functions ..
LOGICAL LSAME, DISNAN
EXTERNAL LSAME, DISNAN
* ..
* .. External Subroutines ..
EXTERNAL ZLASSQ
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, DBLE, SQRT
* ..
* .. Executable Statements ..
*
IF( N.EQ.0 ) THEN
VALUE = ZERO
ELSE IF( LSAME( NORM, 'M' ) ) THEN
*
* Find max(abs(A(i,j))).
*
VALUE = ZERO
IF( LSAME( UPLO, 'U' ) ) THEN
DO 20 J = 1, N
DO 10 I = 1, J - 1
SUM = ABS( A( I, J ) )
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
10 CONTINUE
SUM = ABS( DBLE( A( J, J ) ) )
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
20 CONTINUE
ELSE
DO 40 J = 1, N
SUM = ABS( DBLE( A( J, J ) ) )
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
DO 30 I = J + 1, N
SUM = ABS( A( I, J ) )
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
30 CONTINUE
40 CONTINUE
END IF
ELSE IF( ( LSAME( NORM, 'I' ) ) .OR. ( LSAME( NORM, 'O' ) ) .OR.
$ ( NORM.EQ.'1' ) ) THEN
*
* Find normI(A) ( = norm1(A), since A is hermitian).
*
VALUE = ZERO
IF( LSAME( UPLO, 'U' ) ) THEN
DO 60 J = 1, N
SUM = ZERO
DO 50 I = 1, J - 1
ABSA = ABS( A( I, J ) )
SUM = SUM + ABSA
WORK( I ) = WORK( I ) + ABSA
50 CONTINUE
WORK( J ) = SUM + ABS( DBLE( A( J, J ) ) )
60 CONTINUE
DO 70 I = 1, N
SUM = WORK( I )
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
70 CONTINUE
ELSE
DO 80 I = 1, N
WORK( I ) = ZERO
80 CONTINUE
DO 100 J = 1, N
SUM = WORK( J ) + ABS( DBLE( A( J, J ) ) )
DO 90 I = J + 1, N
ABSA = ABS( A( I, J ) )
SUM = SUM + ABSA
WORK( I ) = WORK( I ) + ABSA
90 CONTINUE
IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
100 CONTINUE
END IF
ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN
*
* Find normF(A).
*
SCALE = ZERO
SUM = ONE
IF( LSAME( UPLO, 'U' ) ) THEN
DO 110 J = 2, N
CALL ZLASSQ( J-1, A( 1, J ), 1, SCALE, SUM )
110 CONTINUE
ELSE
DO 120 J = 1, N - 1
CALL ZLASSQ( N-J, A( J+1, J ), 1, SCALE, SUM )
120 CONTINUE
END IF
SUM = 2*SUM
DO 130 I = 1, N
IF( DBLE( A( I, I ) ).NE.ZERO ) THEN
ABSA = ABS( DBLE( A( I, I ) ) )
IF( SCALE.LT.ABSA ) THEN
SUM = ONE + SUM*( SCALE / ABSA )**2
SCALE = ABSA
ELSE
SUM = SUM + ( ABSA / SCALE )**2
END IF
END IF
130 CONTINUE
VALUE = SCALE*SQRT( SUM )
END IF
*
ZLANHE = VALUE
RETURN
*
* End of ZLANHE
*
END

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*> \brief \b ZLARF applies an elementary reflector to a general rectangular matrix.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLARF + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarf.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarf.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarf.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
*
* .. Scalar Arguments ..
* CHARACTER SIDE
* INTEGER INCV, LDC, M, N
* COMPLEX*16 TAU
* ..
* .. Array Arguments ..
* COMPLEX*16 C( LDC, * ), V( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLARF applies a complex elementary reflector H to a complex M-by-N
*> matrix C, from either the left or the right. H is represented in the
*> form
*>
*> H = I - tau * v * v**H
*>
*> where tau is a complex scalar and v is a complex vector.
*>
*> If tau = 0, then H is taken to be the unit matrix.
*>
*> To apply H**H, supply conjg(tau) instead
*> tau.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] SIDE
*> \verbatim
*> SIDE is CHARACTER*1
*> = 'L': form H * C
*> = 'R': form C * H
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix C.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix C.
*> \endverbatim
*>
*> \param[in] V
*> \verbatim
*> V is COMPLEX*16 array, dimension
*> (1 + (M-1)*abs(INCV)) if SIDE = 'L'
*> or (1 + (N-1)*abs(INCV)) if SIDE = 'R'
*> The vector v in the representation of H. V is not used if
*> TAU = 0.
*> \endverbatim
*>
*> \param[in] INCV
*> \verbatim
*> INCV is INTEGER
*> The increment between elements of v. INCV <> 0.
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16
*> The value tau in the representation of H.
*> \endverbatim
*>
*> \param[in,out] C
*> \verbatim
*> C is COMPLEX*16 array, dimension (LDC,N)
*> On entry, the M-by-N matrix C.
*> On exit, C is overwritten by the matrix H * C if SIDE = 'L',
*> or C * H if SIDE = 'R'.
*> \endverbatim
*>
*> \param[in] LDC
*> \verbatim
*> LDC is INTEGER
*> The leading dimension of the array C. LDC >= max(1,M).
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension
*> (N) if SIDE = 'L'
*> or (M) if SIDE = 'R'
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER SIDE
INTEGER INCV, LDC, M, N
COMPLEX*16 TAU
* ..
* .. Array Arguments ..
COMPLEX*16 C( LDC, * ), V( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL APPLYLEFT
INTEGER I, LASTV, LASTC
* ..
* .. External Subroutines ..
EXTERNAL ZGEMV, ZGERC
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAZLR, ILAZLC
EXTERNAL LSAME, ILAZLR, ILAZLC
* ..
* .. Executable Statements ..
*
APPLYLEFT = LSAME( SIDE, 'L' )
LASTV = 0
LASTC = 0
IF( TAU.NE.ZERO ) THEN
* Set up variables for scanning V. LASTV begins pointing to the end
* of V.
IF( APPLYLEFT ) THEN
LASTV = M
ELSE
LASTV = N
END IF
IF( INCV.GT.0 ) THEN
I = 1 + (LASTV-1) * INCV
ELSE
I = 1
END IF
* Look for the last non-zero row in V.
DO WHILE( LASTV.GT.0 .AND. V( I ).EQ.ZERO )
LASTV = LASTV - 1
I = I - INCV
END DO
IF( APPLYLEFT ) THEN
* Scan for the last non-zero column in C(1:lastv,:).
LASTC = ILAZLC(LASTV, N, C, LDC)
ELSE
* Scan for the last non-zero row in C(:,1:lastv).
LASTC = ILAZLR(M, LASTV, C, LDC)
END IF
END IF
* Note that lastc.eq.0 renders the BLAS operations null; no special
* case is needed at this level.
IF( APPLYLEFT ) THEN
*
* Form H * C
*
IF( LASTV.GT.0 ) THEN
*
* w(1:lastc,1) := C(1:lastv,1:lastc)**H * v(1:lastv,1)
*
CALL ZGEMV( 'Conjugate transpose', LASTV, LASTC, ONE,
$ C, LDC, V, INCV, ZERO, WORK, 1 )
*
* C(1:lastv,1:lastc) := C(...) - v(1:lastv,1) * w(1:lastc,1)**H
*
CALL ZGERC( LASTV, LASTC, -TAU, V, INCV, WORK, 1, C, LDC )
END IF
ELSE
*
* Form C * H
*
IF( LASTV.GT.0 ) THEN
*
* w(1:lastc,1) := C(1:lastc,1:lastv) * v(1:lastv,1)
*
CALL ZGEMV( 'No transpose', LASTC, LASTV, ONE, C, LDC,
$ V, INCV, ZERO, WORK, 1 )
*
* C(1:lastc,1:lastv) := C(...) - w(1:lastc,1) * v(1:lastv,1)**H
*
CALL ZGERC( LASTC, LASTV, -TAU, WORK, 1, V, INCV, C, LDC )
END IF
END IF
RETURN
*
* End of ZLARF
*
END

769
lib/linalg/zlarfb.f Normal file
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@ -0,0 +1,769 @@
*> \brief \b ZLARFB applies a block reflector or its conjugate-transpose to a general rectangular matrix.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLARFB + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarfb.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarfb.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarfb.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
* T, LDT, C, LDC, WORK, LDWORK )
*
* .. Scalar Arguments ..
* CHARACTER DIRECT, SIDE, STOREV, TRANS
* INTEGER K, LDC, LDT, LDV, LDWORK, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 C( LDC, * ), T( LDT, * ), V( LDV, * ),
* $ WORK( LDWORK, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLARFB applies a complex block reflector H or its transpose H**H to a
*> complex M-by-N matrix C, from either the left or the right.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] SIDE
*> \verbatim
*> SIDE is CHARACTER*1
*> = 'L': apply H or H**H from the Left
*> = 'R': apply H or H**H from the Right
*> \endverbatim
*>
*> \param[in] TRANS
*> \verbatim
*> TRANS is CHARACTER*1
*> = 'N': apply H (No transpose)
*> = 'C': apply H**H (Conjugate transpose)
*> \endverbatim
*>
*> \param[in] DIRECT
*> \verbatim
*> DIRECT is CHARACTER*1
*> Indicates how H is formed from a product of elementary
*> reflectors
*> = 'F': H = H(1) H(2) . . . H(k) (Forward)
*> = 'B': H = H(k) . . . H(2) H(1) (Backward)
*> \endverbatim
*>
*> \param[in] STOREV
*> \verbatim
*> STOREV is CHARACTER*1
*> Indicates how the vectors which define the elementary
*> reflectors are stored:
*> = 'C': Columnwise
*> = 'R': Rowwise
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix C.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix C.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The order of the matrix T (= the number of elementary
*> reflectors whose product defines the block reflector).
*> \endverbatim
*>
*> \param[in] V
*> \verbatim
*> V is COMPLEX*16 array, dimension
*> (LDV,K) if STOREV = 'C'
*> (LDV,M) if STOREV = 'R' and SIDE = 'L'
*> (LDV,N) if STOREV = 'R' and SIDE = 'R'
*> See Further Details.
*> \endverbatim
*>
*> \param[in] LDV
*> \verbatim
*> LDV is INTEGER
*> The leading dimension of the array V.
*> If STOREV = 'C' and SIDE = 'L', LDV >= max(1,M);
*> if STOREV = 'C' and SIDE = 'R', LDV >= max(1,N);
*> if STOREV = 'R', LDV >= K.
*> \endverbatim
*>
*> \param[in] T
*> \verbatim
*> T is COMPLEX*16 array, dimension (LDT,K)
*> The triangular K-by-K matrix T in the representation of the
*> block reflector.
*> \endverbatim
*>
*> \param[in] LDT
*> \verbatim
*> LDT is INTEGER
*> The leading dimension of the array T. LDT >= K.
*> \endverbatim
*>
*> \param[in,out] C
*> \verbatim
*> C is COMPLEX*16 array, dimension (LDC,N)
*> On entry, the M-by-N matrix C.
*> On exit, C is overwritten by H*C or H**H*C or C*H or C*H**H.
*> \endverbatim
*>
*> \param[in] LDC
*> \verbatim
*> LDC is INTEGER
*> The leading dimension of the array C. LDC >= max(1,M).
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (LDWORK,K)
*> \endverbatim
*>
*> \param[in] LDWORK
*> \verbatim
*> LDWORK is INTEGER
*> The leading dimension of the array WORK.
*> If SIDE = 'L', LDWORK >= max(1,N);
*> if SIDE = 'R', LDWORK >= max(1,M).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> The shape of the matrix V and the storage of the vectors which define
*> the H(i) is best illustrated by the following example with n = 5 and
*> k = 3. The elements equal to 1 are not stored; the corresponding
*> array elements are modified but restored on exit. The rest of the
*> array is not used.
*>
*> DIRECT = 'F' and STOREV = 'C': DIRECT = 'F' and STOREV = 'R':
*>
*> V = ( 1 ) V = ( 1 v1 v1 v1 v1 )
*> ( v1 1 ) ( 1 v2 v2 v2 )
*> ( v1 v2 1 ) ( 1 v3 v3 )
*> ( v1 v2 v3 )
*> ( v1 v2 v3 )
*>
*> DIRECT = 'B' and STOREV = 'C': DIRECT = 'B' and STOREV = 'R':
*>
*> V = ( v1 v2 v3 ) V = ( v1 v1 1 )
*> ( v1 v2 v3 ) ( v2 v2 v2 1 )
*> ( 1 v2 v3 ) ( v3 v3 v3 v3 1 )
*> ( 1 v3 )
*> ( 1 )
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
$ T, LDT, C, LDC, WORK, LDWORK )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER DIRECT, SIDE, STOREV, TRANS
INTEGER K, LDC, LDT, LDV, LDWORK, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 C( LDC, * ), T( LDT, * ), V( LDV, * ),
$ WORK( LDWORK, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
CHARACTER TRANST
INTEGER I, J, LASTV, LASTC
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAZLR, ILAZLC
EXTERNAL LSAME, ILAZLR, ILAZLC
* ..
* .. External Subroutines ..
EXTERNAL ZCOPY, ZGEMM, ZLACGV, ZTRMM
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG
* ..
* .. Executable Statements ..
*
* Quick return if possible
*
IF( M.LE.0 .OR. N.LE.0 )
$ RETURN
*
IF( LSAME( TRANS, 'N' ) ) THEN
TRANST = 'C'
ELSE
TRANST = 'N'
END IF
*
IF( LSAME( STOREV, 'C' ) ) THEN
*
IF( LSAME( DIRECT, 'F' ) ) THEN
*
* Let V = ( V1 ) (first K rows)
* ( V2 )
* where V1 is unit lower triangular.
*
IF( LSAME( SIDE, 'L' ) ) THEN
*
* Form H * C or H**H * C where C = ( C1 )
* ( C2 )
*
LASTV = MAX( K, ILAZLR( M, K, V, LDV ) )
LASTC = ILAZLC( LASTV, N, C, LDC )
*
* W := C**H * V = (C1**H * V1 + C2**H * V2) (stored in WORK)
*
* W := C1**H
*
DO 10 J = 1, K
CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
10 CONTINUE
*
* W := W * V1
*
CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
$ LASTC, K, ONE, V, LDV, WORK, LDWORK )
IF( LASTV.GT.K ) THEN
*
* W := W + C2**H *V2
*
CALL ZGEMM( 'Conjugate transpose', 'No transpose',
$ LASTC, K, LASTV-K, ONE, C( K+1, 1 ), LDC,
$ V( K+1, 1 ), LDV, ONE, WORK, LDWORK )
END IF
*
* W := W * T**H or W * T
*
CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - V * W**H
*
IF( M.GT.K ) THEN
*
* C2 := C2 - V2 * W**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ LASTV-K, LASTC, K,
$ -ONE, V( K+1, 1 ), LDV, WORK, LDWORK,
$ ONE, C( K+1, 1 ), LDC )
END IF
*
* W := W * V1**H
*
CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
*
* C1 := C1 - W**H
*
DO 30 J = 1, K
DO 20 I = 1, LASTC
C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
20 CONTINUE
30 CONTINUE
*
ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
* Form C * H or C * H**H where C = ( C1 C2 )
*
LASTV = MAX( K, ILAZLR( N, K, V, LDV ) )
LASTC = ILAZLR( M, LASTV, C, LDC )
*
* W := C * V = (C1*V1 + C2*V2) (stored in WORK)
*
* W := C1
*
DO 40 J = 1, K
CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
40 CONTINUE
*
* W := W * V1
*
CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
$ LASTC, K, ONE, V, LDV, WORK, LDWORK )
IF( LASTV.GT.K ) THEN
*
* W := W + C2 * V2
*
CALL ZGEMM( 'No transpose', 'No transpose',
$ LASTC, K, LASTV-K,
$ ONE, C( 1, K+1 ), LDC, V( K+1, 1 ), LDV,
$ ONE, WORK, LDWORK )
END IF
*
* W := W * T or W * T**H
*
CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - W * V**H
*
IF( LASTV.GT.K ) THEN
*
* C2 := C2 - W * V2**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ LASTC, LASTV-K, K,
$ -ONE, WORK, LDWORK, V( K+1, 1 ), LDV,
$ ONE, C( 1, K+1 ), LDC )
END IF
*
* W := W * V1**H
*
CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
*
* C1 := C1 - W
*
DO 60 J = 1, K
DO 50 I = 1, LASTC
C( I, J ) = C( I, J ) - WORK( I, J )
50 CONTINUE
60 CONTINUE
END IF
*
ELSE
*
* Let V = ( V1 )
* ( V2 ) (last K rows)
* where V2 is unit upper triangular.
*
IF( LSAME( SIDE, 'L' ) ) THEN
*
* Form H * C or H**H * C where C = ( C1 )
* ( C2 )
*
LASTC = ILAZLC( M, N, C, LDC )
*
* W := C**H * V = (C1**H * V1 + C2**H * V2) (stored in WORK)
*
* W := C2**H
*
DO 70 J = 1, K
CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
$ WORK( 1, J ), 1 )
CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
70 CONTINUE
*
* W := W * V2
*
CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
$ LASTC, K, ONE, V( M-K+1, 1 ), LDV,
$ WORK, LDWORK )
IF( M.GT.K ) THEN
*
* W := W + C1**H*V1
*
CALL ZGEMM( 'Conjugate transpose', 'No transpose',
$ LASTC, K, M-K,
$ ONE, C, LDC, V, LDV,
$ ONE, WORK, LDWORK )
END IF
*
* W := W * T**H or W * T
*
CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - V * W**H
*
IF( M.GT.K ) THEN
*
* C1 := C1 - V1 * W**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ M-K, LASTC, K,
$ -ONE, V, LDV, WORK, LDWORK,
$ ONE, C, LDC )
END IF
*
* W := W * V2**H
*
CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V( M-K+1, 1 ), LDV,
$ WORK, LDWORK )
*
* C2 := C2 - W**H
*
DO 90 J = 1, K
DO 80 I = 1, LASTC
C( M-K+J, I ) = C( M-K+J, I ) -
$ DCONJG( WORK( I, J ) )
80 CONTINUE
90 CONTINUE
*
ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
* Form C * H or C * H**H where C = ( C1 C2 )
*
LASTC = ILAZLR( M, N, C, LDC )
*
* W := C * V = (C1*V1 + C2*V2) (stored in WORK)
*
* W := C2
*
DO 100 J = 1, K
CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
$ WORK( 1, J ), 1 )
100 CONTINUE
*
* W := W * V2
*
CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
$ LASTC, K, ONE, V( N-K+1, 1 ), LDV,
$ WORK, LDWORK )
IF( N.GT.K ) THEN
*
* W := W + C1 * V1
*
CALL ZGEMM( 'No transpose', 'No transpose',
$ LASTC, K, N-K,
$ ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
END IF
*
* W := W * T or W * T**H
*
CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - W * V**H
*
IF( N.GT.K ) THEN
*
* C1 := C1 - W * V1**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
$ ONE, C, LDC )
END IF
*
* W := W * V2**H
*
CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V( N-K+1, 1 ), LDV,
$ WORK, LDWORK )
*
* C2 := C2 - W
*
DO 120 J = 1, K
DO 110 I = 1, LASTC
C( I, N-K+J ) = C( I, N-K+J )
$ - WORK( I, J )
110 CONTINUE
120 CONTINUE
END IF
END IF
*
ELSE IF( LSAME( STOREV, 'R' ) ) THEN
*
IF( LSAME( DIRECT, 'F' ) ) THEN
*
* Let V = ( V1 V2 ) (V1: first K columns)
* where V1 is unit upper triangular.
*
IF( LSAME( SIDE, 'L' ) ) THEN
*
* Form H * C or H**H * C where C = ( C1 )
* ( C2 )
*
LASTV = MAX( K, ILAZLC( K, M, V, LDV ) )
LASTC = ILAZLC( LASTV, N, C, LDC )
*
* W := C**H * V**H = (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
*
* W := C1**H
*
DO 130 J = 1, K
CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
130 CONTINUE
*
* W := W * V1**H
*
CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
IF( LASTV.GT.K ) THEN
*
* W := W + C2**H*V2**H
*
CALL ZGEMM( 'Conjugate transpose',
$ 'Conjugate transpose', LASTC, K, LASTV-K,
$ ONE, C( K+1, 1 ), LDC, V( 1, K+1 ), LDV,
$ ONE, WORK, LDWORK )
END IF
*
* W := W * T**H or W * T
*
CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - V**H * W**H
*
IF( LASTV.GT.K ) THEN
*
* C2 := C2 - V2**H * W**H
*
CALL ZGEMM( 'Conjugate transpose',
$ 'Conjugate transpose', LASTV-K, LASTC, K,
$ -ONE, V( 1, K+1 ), LDV, WORK, LDWORK,
$ ONE, C( K+1, 1 ), LDC )
END IF
*
* W := W * V1
*
CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
$ LASTC, K, ONE, V, LDV, WORK, LDWORK )
*
* C1 := C1 - W**H
*
DO 150 J = 1, K
DO 140 I = 1, LASTC
C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
140 CONTINUE
150 CONTINUE
*
ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
* Form C * H or C * H**H where C = ( C1 C2 )
*
LASTV = MAX( K, ILAZLC( K, N, V, LDV ) )
LASTC = ILAZLR( M, LASTV, C, LDC )
*
* W := C * V**H = (C1*V1**H + C2*V2**H) (stored in WORK)
*
* W := C1
*
DO 160 J = 1, K
CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
160 CONTINUE
*
* W := W * V1**H
*
CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
IF( LASTV.GT.K ) THEN
*
* W := W + C2 * V2**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ LASTC, K, LASTV-K, ONE, C( 1, K+1 ), LDC,
$ V( 1, K+1 ), LDV, ONE, WORK, LDWORK )
END IF
*
* W := W * T or W * T**H
*
CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - W * V
*
IF( LASTV.GT.K ) THEN
*
* C2 := C2 - W * V2
*
CALL ZGEMM( 'No transpose', 'No transpose',
$ LASTC, LASTV-K, K,
$ -ONE, WORK, LDWORK, V( 1, K+1 ), LDV,
$ ONE, C( 1, K+1 ), LDC )
END IF
*
* W := W * V1
*
CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
$ LASTC, K, ONE, V, LDV, WORK, LDWORK )
*
* C1 := C1 - W
*
DO 180 J = 1, K
DO 170 I = 1, LASTC
C( I, J ) = C( I, J ) - WORK( I, J )
170 CONTINUE
180 CONTINUE
*
END IF
*
ELSE
*
* Let V = ( V1 V2 ) (V2: last K columns)
* where V2 is unit lower triangular.
*
IF( LSAME( SIDE, 'L' ) ) THEN
*
* Form H * C or H**H * C where C = ( C1 )
* ( C2 )
*
LASTC = ILAZLC( M, N, C, LDC )
*
* W := C**H * V**H = (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
*
* W := C2**H
*
DO 190 J = 1, K
CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
$ WORK( 1, J ), 1 )
CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
190 CONTINUE
*
* W := W * V2**H
*
CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V( 1, M-K+1 ), LDV,
$ WORK, LDWORK )
IF( M.GT.K ) THEN
*
* W := W + C1**H * V1**H
*
CALL ZGEMM( 'Conjugate transpose',
$ 'Conjugate transpose', LASTC, K, M-K,
$ ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
END IF
*
* W := W * T**H or W * T
*
CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - V**H * W**H
*
IF( M.GT.K ) THEN
*
* C1 := C1 - V1**H * W**H
*
CALL ZGEMM( 'Conjugate transpose',
$ 'Conjugate transpose', M-K, LASTC, K,
$ -ONE, V, LDV, WORK, LDWORK, ONE, C, LDC )
END IF
*
* W := W * V2
*
CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
$ LASTC, K, ONE, V( 1, M-K+1 ), LDV,
$ WORK, LDWORK )
*
* C2 := C2 - W**H
*
DO 210 J = 1, K
DO 200 I = 1, LASTC
C( M-K+J, I ) = C( M-K+J, I ) -
$ DCONJG( WORK( I, J ) )
200 CONTINUE
210 CONTINUE
*
ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
* Form C * H or C * H**H where C = ( C1 C2 )
*
LASTC = ILAZLR( M, N, C, LDC )
*
* W := C * V**H = (C1*V1**H + C2*V2**H) (stored in WORK)
*
* W := C2
*
DO 220 J = 1, K
CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
$ WORK( 1, J ), 1 )
220 CONTINUE
*
* W := W * V2**H
*
CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
$ 'Unit', LASTC, K, ONE, V( 1, N-K+1 ), LDV,
$ WORK, LDWORK )
IF( N.GT.K ) THEN
*
* W := W + C1 * V1**H
*
CALL ZGEMM( 'No transpose', 'Conjugate transpose',
$ LASTC, K, N-K, ONE, C, LDC, V, LDV, ONE,
$ WORK, LDWORK )
END IF
*
* W := W * T or W * T**H
*
CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
$ LASTC, K, ONE, T, LDT, WORK, LDWORK )
*
* C := C - W * V
*
IF( N.GT.K ) THEN
*
* C1 := C1 - W * V1
*
CALL ZGEMM( 'No transpose', 'No transpose',
$ LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
$ ONE, C, LDC )
END IF
*
* W := W * V2
*
CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
$ LASTC, K, ONE, V( 1, N-K+1 ), LDV,
$ WORK, LDWORK )
*
* C1 := C1 - W
*
DO 240 J = 1, K
DO 230 I = 1, LASTC
C( I, N-K+J ) = C( I, N-K+J ) - WORK( I, J )
230 CONTINUE
240 CONTINUE
*
END IF
*
END IF
END IF
*
RETURN
*
* End of ZLARFB
*
END

203
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*> \brief \b ZLARFG generates an elementary reflector (Householder matrix).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLARFG + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarfg.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarfg.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarfg.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
*
* .. Scalar Arguments ..
* INTEGER INCX, N
* COMPLEX*16 ALPHA, TAU
* ..
* .. Array Arguments ..
* COMPLEX*16 X( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLARFG generates a complex elementary reflector H of order n, such
*> that
*>
*> H**H * ( alpha ) = ( beta ), H**H * H = I.
*> ( x ) ( 0 )
*>
*> where alpha and beta are scalars, with beta real, and x is an
*> (n-1)-element complex vector. H is represented in the form
*>
*> H = I - tau * ( 1 ) * ( 1 v**H ) ,
*> ( v )
*>
*> where tau is a complex scalar and v is a complex (n-1)-element
*> vector. Note that H is not hermitian.
*>
*> If the elements of x are all zero and alpha is real, then tau = 0
*> and H is taken to be the unit matrix.
*>
*> Otherwise 1 <= real(tau) <= 2 and abs(tau-1) <= 1 .
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the elementary reflector.
*> \endverbatim
*>
*> \param[in,out] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, the value alpha.
*> On exit, it is overwritten with the value beta.
*> \endverbatim
*>
*> \param[in,out] X
*> \verbatim
*> X is COMPLEX*16 array, dimension
*> (1+(N-2)*abs(INCX))
*> On entry, the vector x.
*> On exit, it is overwritten with the vector v.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> The increment between elements of X. INCX > 0.
*> \endverbatim
*>
*> \param[out] TAU
*> \verbatim
*> TAU is COMPLEX*16
*> The value tau.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INCX, N
COMPLEX*16 ALPHA, TAU
* ..
* .. Array Arguments ..
COMPLEX*16 X( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE, ZERO
PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
INTEGER J, KNT
DOUBLE PRECISION ALPHI, ALPHR, BETA, RSAFMN, SAFMIN, XNORM
* ..
* .. External Functions ..
DOUBLE PRECISION DLAMCH, DLAPY3, DZNRM2
COMPLEX*16 ZLADIV
EXTERNAL DLAMCH, DLAPY3, DZNRM2, ZLADIV
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, DBLE, DCMPLX, DIMAG, SIGN
* ..
* .. External Subroutines ..
EXTERNAL ZDSCAL, ZSCAL
* ..
* .. Executable Statements ..
*
IF( N.LE.0 ) THEN
TAU = ZERO
RETURN
END IF
*
XNORM = DZNRM2( N-1, X, INCX )
ALPHR = DBLE( ALPHA )
ALPHI = DIMAG( ALPHA )
*
IF( XNORM.EQ.ZERO .AND. ALPHI.EQ.ZERO ) THEN
*
* H = I
*
TAU = ZERO
ELSE
*
* general case
*
BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
SAFMIN = DLAMCH( 'S' ) / DLAMCH( 'E' )
RSAFMN = ONE / SAFMIN
*
KNT = 0
IF( ABS( BETA ).LT.SAFMIN ) THEN
*
* XNORM, BETA may be inaccurate; scale X and recompute them
*
10 CONTINUE
KNT = KNT + 1
CALL ZDSCAL( N-1, RSAFMN, X, INCX )
BETA = BETA*RSAFMN
ALPHI = ALPHI*RSAFMN
ALPHR = ALPHR*RSAFMN
IF( ABS( BETA ).LT.SAFMIN )
$ GO TO 10
*
* New BETA is at most 1, at least SAFMIN
*
XNORM = DZNRM2( N-1, X, INCX )
ALPHA = DCMPLX( ALPHR, ALPHI )
BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
END IF
TAU = DCMPLX( ( BETA-ALPHR ) / BETA, -ALPHI / BETA )
ALPHA = ZLADIV( DCMPLX( ONE ), ALPHA-BETA )
CALL ZSCAL( N-1, ALPHA, X, INCX )
*
* If ALPHA is subnormal, it may lose relative accuracy
*
DO 20 J = 1, KNT
BETA = BETA*SAFMIN
20 CONTINUE
ALPHA = BETA
END IF
*
RETURN
*
* End of ZLARFG
*
END

327
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*> \brief \b ZLARFT forms the triangular factor T of a block reflector H = I - vtvH
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLARFT + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarft.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarft.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarft.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
*
* .. Scalar Arguments ..
* CHARACTER DIRECT, STOREV
* INTEGER K, LDT, LDV, N
* ..
* .. Array Arguments ..
* COMPLEX*16 T( LDT, * ), TAU( * ), V( LDV, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLARFT forms the triangular factor T of a complex block reflector H
*> of order n, which is defined as a product of k elementary reflectors.
*>
*> If DIRECT = 'F', H = H(1) H(2) . . . H(k) and T is upper triangular;
*>
*> If DIRECT = 'B', H = H(k) . . . H(2) H(1) and T is lower triangular.
*>
*> If STOREV = 'C', the vector which defines the elementary reflector
*> H(i) is stored in the i-th column of the array V, and
*>
*> H = I - V * T * V**H
*>
*> If STOREV = 'R', the vector which defines the elementary reflector
*> H(i) is stored in the i-th row of the array V, and
*>
*> H = I - V**H * T * V
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] DIRECT
*> \verbatim
*> DIRECT is CHARACTER*1
*> Specifies the order in which the elementary reflectors are
*> multiplied to form the block reflector:
*> = 'F': H = H(1) H(2) . . . H(k) (Forward)
*> = 'B': H = H(k) . . . H(2) H(1) (Backward)
*> \endverbatim
*>
*> \param[in] STOREV
*> \verbatim
*> STOREV is CHARACTER*1
*> Specifies how the vectors which define the elementary
*> reflectors are stored (see also Further Details):
*> = 'C': columnwise
*> = 'R': rowwise
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the block reflector H. N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The order of the triangular factor T (= the number of
*> elementary reflectors). K >= 1.
*> \endverbatim
*>
*> \param[in] V
*> \verbatim
*> V is COMPLEX*16 array, dimension
*> (LDV,K) if STOREV = 'C'
*> (LDV,N) if STOREV = 'R'
*> The matrix V. See further details.
*> \endverbatim
*>
*> \param[in] LDV
*> \verbatim
*> LDV is INTEGER
*> The leading dimension of the array V.
*> If STOREV = 'C', LDV >= max(1,N); if STOREV = 'R', LDV >= K.
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i).
*> \endverbatim
*>
*> \param[out] T
*> \verbatim
*> T is COMPLEX*16 array, dimension (LDT,K)
*> The k by k triangular factor T of the block reflector.
*> If DIRECT = 'F', T is upper triangular; if DIRECT = 'B', T is
*> lower triangular. The rest of the array is not used.
*> \endverbatim
*>
*> \param[in] LDT
*> \verbatim
*> LDT is INTEGER
*> The leading dimension of the array T. LDT >= K.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> The shape of the matrix V and the storage of the vectors which define
*> the H(i) is best illustrated by the following example with n = 5 and
*> k = 3. The elements equal to 1 are not stored.
*>
*> DIRECT = 'F' and STOREV = 'C': DIRECT = 'F' and STOREV = 'R':
*>
*> V = ( 1 ) V = ( 1 v1 v1 v1 v1 )
*> ( v1 1 ) ( 1 v2 v2 v2 )
*> ( v1 v2 1 ) ( 1 v3 v3 )
*> ( v1 v2 v3 )
*> ( v1 v2 v3 )
*>
*> DIRECT = 'B' and STOREV = 'C': DIRECT = 'B' and STOREV = 'R':
*>
*> V = ( v1 v2 v3 ) V = ( v1 v1 1 )
*> ( v1 v2 v3 ) ( v2 v2 v2 1 )
*> ( 1 v2 v3 ) ( v3 v3 v3 v3 1 )
*> ( 1 v3 )
*> ( 1 )
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER DIRECT, STOREV
INTEGER K, LDT, LDV, N
* ..
* .. Array Arguments ..
COMPLEX*16 T( LDT, * ), TAU( * ), V( LDV, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
INTEGER I, J, PREVLASTV, LASTV
* ..
* .. External Subroutines ..
EXTERNAL ZGEMV, ZLACGV, ZTRMV
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. Executable Statements ..
*
* Quick return if possible
*
IF( N.EQ.0 )
$ RETURN
*
IF( LSAME( DIRECT, 'F' ) ) THEN
PREVLASTV = N
DO I = 1, K
PREVLASTV = MAX( PREVLASTV, I )
IF( TAU( I ).EQ.ZERO ) THEN
*
* H(i) = I
*
DO J = 1, I
T( J, I ) = ZERO
END DO
ELSE
*
* general case
*
IF( LSAME( STOREV, 'C' ) ) THEN
* Skip any trailing zeros.
DO LASTV = N, I+1, -1
IF( V( LASTV, I ).NE.ZERO ) EXIT
END DO
DO J = 1, I-1
T( J, I ) = -TAU( I ) * CONJG( V( I , J ) )
END DO
J = MIN( LASTV, PREVLASTV )
*
* T(1:i-1,i) := - tau(i) * V(i:j,1:i-1)**H * V(i:j,i)
*
CALL ZGEMV( 'Conjugate transpose', J-I, I-1,
$ -TAU( I ), V( I+1, 1 ), LDV,
$ V( I+1, I ), 1, ONE, T( 1, I ), 1 )
ELSE
* Skip any trailing zeros.
DO LASTV = N, I+1, -1
IF( V( I, LASTV ).NE.ZERO ) EXIT
END DO
DO J = 1, I-1
T( J, I ) = -TAU( I ) * V( J , I )
END DO
J = MIN( LASTV, PREVLASTV )
*
* T(1:i-1,i) := - tau(i) * V(1:i-1,i:j) * V(i,i:j)**H
*
CALL ZGEMM( 'N', 'C', I-1, 1, J-I, -TAU( I ),
$ V( 1, I+1 ), LDV, V( I, I+1 ), LDV,
$ ONE, T( 1, I ), LDT )
END IF
*
* T(1:i-1,i) := T(1:i-1,1:i-1) * T(1:i-1,i)
*
CALL ZTRMV( 'Upper', 'No transpose', 'Non-unit', I-1, T,
$ LDT, T( 1, I ), 1 )
T( I, I ) = TAU( I )
IF( I.GT.1 ) THEN
PREVLASTV = MAX( PREVLASTV, LASTV )
ELSE
PREVLASTV = LASTV
END IF
END IF
END DO
ELSE
PREVLASTV = 1
DO I = K, 1, -1
IF( TAU( I ).EQ.ZERO ) THEN
*
* H(i) = I
*
DO J = I, K
T( J, I ) = ZERO
END DO
ELSE
*
* general case
*
IF( I.LT.K ) THEN
IF( LSAME( STOREV, 'C' ) ) THEN
* Skip any leading zeros.
DO LASTV = 1, I-1
IF( V( LASTV, I ).NE.ZERO ) EXIT
END DO
DO J = I+1, K
T( J, I ) = -TAU( I ) * CONJG( V( N-K+I , J ) )
END DO
J = MAX( LASTV, PREVLASTV )
*
* T(i+1:k,i) = -tau(i) * V(j:n-k+i,i+1:k)**H * V(j:n-k+i,i)
*
CALL ZGEMV( 'Conjugate transpose', N-K+I-J, K-I,
$ -TAU( I ), V( J, I+1 ), LDV, V( J, I ),
$ 1, ONE, T( I+1, I ), 1 )
ELSE
* Skip any leading zeros.
DO LASTV = 1, I-1
IF( V( I, LASTV ).NE.ZERO ) EXIT
END DO
DO J = I+1, K
T( J, I ) = -TAU( I ) * V( J, N-K+I )
END DO
J = MAX( LASTV, PREVLASTV )
*
* T(i+1:k,i) = -tau(i) * V(i+1:k,j:n-k+i) * V(i,j:n-k+i)**H
*
CALL ZGEMM( 'N', 'C', K-I, 1, N-K+I-J, -TAU( I ),
$ V( I+1, J ), LDV, V( I, J ), LDV,
$ ONE, T( I+1, I ), LDT )
END IF
*
* T(i+1:k,i) := T(i+1:k,i+1:k) * T(i+1:k,i)
*
CALL ZTRMV( 'Lower', 'No transpose', 'Non-unit', K-I,
$ T( I+1, I+1 ), LDT, T( I+1, I ), 1 )
IF( I.GT.1 ) THEN
PREVLASTV = MIN( PREVLASTV, LASTV )
ELSE
PREVLASTV = LASTV
END IF
END IF
T( I, I ) = TAU( I )
END IF
END DO
END IF
RETURN
*
* End of ZLARFT
*
END

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*> \brief \b ZLASCL multiplies a general rectangular matrix by a real scalar defined as cto/cfrom.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLASCL + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlascl.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlascl.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlascl.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
*
* .. Scalar Arguments ..
* CHARACTER TYPE
* INTEGER INFO, KL, KU, LDA, M, N
* DOUBLE PRECISION CFROM, CTO
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLASCL multiplies the M by N complex matrix A by the real scalar
*> CTO/CFROM. This is done without over/underflow as long as the final
*> result CTO*A(I,J)/CFROM does not over/underflow. TYPE specifies that
*> A may be full, upper triangular, lower triangular, upper Hessenberg,
*> or banded.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] TYPE
*> \verbatim
*> TYPE is CHARACTER*1
*> TYPE indices the storage type of the input matrix.
*> = 'G': A is a full matrix.
*> = 'L': A is a lower triangular matrix.
*> = 'U': A is an upper triangular matrix.
*> = 'H': A is an upper Hessenberg matrix.
*> = 'B': A is a symmetric band matrix with lower bandwidth KL
*> and upper bandwidth KU and with the only the lower
*> half stored.
*> = 'Q': A is a symmetric band matrix with lower bandwidth KL
*> and upper bandwidth KU and with the only the upper
*> half stored.
*> = 'Z': A is a band matrix with lower bandwidth KL and upper
*> bandwidth KU. See ZGBTRF for storage details.
*> \endverbatim
*>
*> \param[in] KL
*> \verbatim
*> KL is INTEGER
*> The lower bandwidth of A. Referenced only if TYPE = 'B',
*> 'Q' or 'Z'.
*> \endverbatim
*>
*> \param[in] KU
*> \verbatim
*> KU is INTEGER
*> The upper bandwidth of A. Referenced only if TYPE = 'B',
*> 'Q' or 'Z'.
*> \endverbatim
*>
*> \param[in] CFROM
*> \verbatim
*> CFROM is DOUBLE PRECISION
*> \endverbatim
*>
*> \param[in] CTO
*> \verbatim
*> CTO is DOUBLE PRECISION
*>
*> The matrix A is multiplied by CTO/CFROM. A(I,J) is computed
*> without over/underflow if the final result CTO*A(I,J)/CFROM
*> can be represented without over/underflow. CFROM must be
*> nonzero.
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix A. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix A. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> The matrix to be multiplied by CTO/CFROM. See TYPE for the
*> storage type.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> 0 - successful exit
*> <0 - if INFO = -i, the i-th argument had an illegal value.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER TYPE
INTEGER INFO, KL, KU, LDA, M, N
DOUBLE PRECISION CFROM, CTO
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO, ONE
PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
* ..
* .. Local Scalars ..
LOGICAL DONE
INTEGER I, ITYPE, J, K1, K2, K3, K4
DOUBLE PRECISION BIGNUM, CFROM1, CFROMC, CTO1, CTOC, MUL, SMLNUM
* ..
* .. External Functions ..
LOGICAL LSAME, DISNAN
DOUBLE PRECISION DLAMCH
EXTERNAL LSAME, DLAMCH, DISNAN
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, MAX, MIN
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
*
IF( LSAME( TYPE, 'G' ) ) THEN
ITYPE = 0
ELSE IF( LSAME( TYPE, 'L' ) ) THEN
ITYPE = 1
ELSE IF( LSAME( TYPE, 'U' ) ) THEN
ITYPE = 2
ELSE IF( LSAME( TYPE, 'H' ) ) THEN
ITYPE = 3
ELSE IF( LSAME( TYPE, 'B' ) ) THEN
ITYPE = 4
ELSE IF( LSAME( TYPE, 'Q' ) ) THEN
ITYPE = 5
ELSE IF( LSAME( TYPE, 'Z' ) ) THEN
ITYPE = 6
ELSE
ITYPE = -1
END IF
*
IF( ITYPE.EQ.-1 ) THEN
INFO = -1
ELSE IF( CFROM.EQ.ZERO .OR. DISNAN(CFROM) ) THEN
INFO = -4
ELSE IF( DISNAN(CTO) ) THEN
INFO = -5
ELSE IF( M.LT.0 ) THEN
INFO = -6
ELSE IF( N.LT.0 .OR. ( ITYPE.EQ.4 .AND. N.NE.M ) .OR.
$ ( ITYPE.EQ.5 .AND. N.NE.M ) ) THEN
INFO = -7
ELSE IF( ITYPE.LE.3 .AND. LDA.LT.MAX( 1, M ) ) THEN
INFO = -9
ELSE IF( ITYPE.GE.4 ) THEN
IF( KL.LT.0 .OR. KL.GT.MAX( M-1, 0 ) ) THEN
INFO = -2
ELSE IF( KU.LT.0 .OR. KU.GT.MAX( N-1, 0 ) .OR.
$ ( ( ITYPE.EQ.4 .OR. ITYPE.EQ.5 ) .AND. KL.NE.KU ) )
$ THEN
INFO = -3
ELSE IF( ( ITYPE.EQ.4 .AND. LDA.LT.KL+1 ) .OR.
$ ( ITYPE.EQ.5 .AND. LDA.LT.KU+1 ) .OR.
$ ( ITYPE.EQ.6 .AND. LDA.LT.2*KL+KU+1 ) ) THEN
INFO = -9
END IF
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZLASCL', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 .OR. M.EQ.0 )
$ RETURN
*
* Get machine parameters
*
SMLNUM = DLAMCH( 'S' )
BIGNUM = ONE / SMLNUM
*
CFROMC = CFROM
CTOC = CTO
*
10 CONTINUE
CFROM1 = CFROMC*SMLNUM
IF( CFROM1.EQ.CFROMC ) THEN
! CFROMC is an inf. Multiply by a correctly signed zero for
! finite CTOC, or a NaN if CTOC is infinite.
MUL = CTOC / CFROMC
DONE = .TRUE.
CTO1 = CTOC
ELSE
CTO1 = CTOC / BIGNUM
IF( CTO1.EQ.CTOC ) THEN
! CTOC is either 0 or an inf. In both cases, CTOC itself
! serves as the correct multiplication factor.
MUL = CTOC
DONE = .TRUE.
CFROMC = ONE
ELSE IF( ABS( CFROM1 ).GT.ABS( CTOC ) .AND. CTOC.NE.ZERO ) THEN
MUL = SMLNUM
DONE = .FALSE.
CFROMC = CFROM1
ELSE IF( ABS( CTO1 ).GT.ABS( CFROMC ) ) THEN
MUL = BIGNUM
DONE = .FALSE.
CTOC = CTO1
ELSE
MUL = CTOC / CFROMC
DONE = .TRUE.
END IF
END IF
*
IF( ITYPE.EQ.0 ) THEN
*
* Full matrix
*
DO 30 J = 1, N
DO 20 I = 1, M
A( I, J ) = A( I, J )*MUL
20 CONTINUE
30 CONTINUE
*
ELSE IF( ITYPE.EQ.1 ) THEN
*
* Lower triangular matrix
*
DO 50 J = 1, N
DO 40 I = J, M
A( I, J ) = A( I, J )*MUL
40 CONTINUE
50 CONTINUE
*
ELSE IF( ITYPE.EQ.2 ) THEN
*
* Upper triangular matrix
*
DO 70 J = 1, N
DO 60 I = 1, MIN( J, M )
A( I, J ) = A( I, J )*MUL
60 CONTINUE
70 CONTINUE
*
ELSE IF( ITYPE.EQ.3 ) THEN
*
* Upper Hessenberg matrix
*
DO 90 J = 1, N
DO 80 I = 1, MIN( J+1, M )
A( I, J ) = A( I, J )*MUL
80 CONTINUE
90 CONTINUE
*
ELSE IF( ITYPE.EQ.4 ) THEN
*
* Lower half of a symmetric band matrix
*
K3 = KL + 1
K4 = N + 1
DO 110 J = 1, N
DO 100 I = 1, MIN( K3, K4-J )
A( I, J ) = A( I, J )*MUL
100 CONTINUE
110 CONTINUE
*
ELSE IF( ITYPE.EQ.5 ) THEN
*
* Upper half of a symmetric band matrix
*
K1 = KU + 2
K3 = KU + 1
DO 130 J = 1, N
DO 120 I = MAX( K1-J, 1 ), K3
A( I, J ) = A( I, J )*MUL
120 CONTINUE
130 CONTINUE
*
ELSE IF( ITYPE.EQ.6 ) THEN
*
* Band matrix
*
K1 = KL + KU + 2
K2 = KL + 1
K3 = 2*KL + KU + 1
K4 = KL + KU + 1 + M
DO 150 J = 1, N
DO 140 I = MAX( K1-J, K2 ), MIN( K3, K4-J )
A( I, J ) = A( I, J )*MUL
140 CONTINUE
150 CONTINUE
*
END IF
*
IF( .NOT.DONE )
$ GO TO 10
*
RETURN
*
* End of ZLASCL
*
END

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*> \brief \b ZLASET initializes the off-diagonal elements and the diagonal elements of a matrix to given values.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLASET + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlaset.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlaset.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlaset.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER LDA, M, N
* COMPLEX*16 ALPHA, BETA
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLASET initializes a 2-D array A to BETA on the diagonal and
*> ALPHA on the offdiagonals.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> Specifies the part of the matrix A to be set.
*> = 'U': Upper triangular part is set. The lower triangle
*> is unchanged.
*> = 'L': Lower triangular part is set. The upper triangle
*> is unchanged.
*> Otherwise: All of the matrix A is set.
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> On entry, M specifies the number of rows of A.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the number of columns of A.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> All the offdiagonal array elements are set to ALPHA.
*> \endverbatim
*>
*> \param[in] BETA
*> \verbatim
*> BETA is COMPLEX*16
*> All the diagonal array elements are set to BETA.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the m by n matrix A.
*> On exit, A(i,j) = ALPHA, 1 <= i <= m, 1 <= j <= n, i.ne.j;
*> A(i,i) = BETA , 1 <= i <= min(m,n)
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER LDA, M, N
COMPLEX*16 ALPHA, BETA
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Local Scalars ..
INTEGER I, J
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. Intrinsic Functions ..
INTRINSIC MIN
* ..
* .. Executable Statements ..
*
IF( LSAME( UPLO, 'U' ) ) THEN
*
* Set the diagonal to BETA and the strictly upper triangular
* part of the array to ALPHA.
*
DO 20 J = 2, N
DO 10 I = 1, MIN( J-1, M )
A( I, J ) = ALPHA
10 CONTINUE
20 CONTINUE
DO 30 I = 1, MIN( N, M )
A( I, I ) = BETA
30 CONTINUE
*
ELSE IF( LSAME( UPLO, 'L' ) ) THEN
*
* Set the diagonal to BETA and the strictly lower triangular
* part of the array to ALPHA.
*
DO 50 J = 1, MIN( M, N )
DO 40 I = J + 1, M
A( I, J ) = ALPHA
40 CONTINUE
50 CONTINUE
DO 60 I = 1, MIN( N, M )
A( I, I ) = BETA
60 CONTINUE
*
ELSE
*
* Set the array to BETA on the diagonal and ALPHA on the
* offdiagonal.
*
DO 80 J = 1, N
DO 70 I = 1, M
A( I, J ) = ALPHA
70 CONTINUE
80 CONTINUE
DO 90 I = 1, MIN( M, N )
A( I, I ) = BETA
90 CONTINUE
END IF
*
RETURN
*
* End of ZLASET
*
END

439
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*> \brief \b ZLASR applies a sequence of plane rotations to a general rectangular matrix.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLASR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlasr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlasr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlasr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
*
* .. Scalar Arguments ..
* CHARACTER DIRECT, PIVOT, SIDE
* INTEGER LDA, M, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION C( * ), S( * )
* COMPLEX*16 A( LDA, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLASR applies a sequence of real plane rotations to a complex matrix
*> A, from either the left or the right.
*>
*> When SIDE = 'L', the transformation takes the form
*>
*> A := P*A
*>
*> and when SIDE = 'R', the transformation takes the form
*>
*> A := A*P**T
*>
*> where P is an orthogonal matrix consisting of a sequence of z plane
*> rotations, with z = M when SIDE = 'L' and z = N when SIDE = 'R',
*> and P**T is the transpose of P.
*>
*> When DIRECT = 'F' (Forward sequence), then
*>
*> P = P(z-1) * ... * P(2) * P(1)
*>
*> and when DIRECT = 'B' (Backward sequence), then
*>
*> P = P(1) * P(2) * ... * P(z-1)
*>
*> where P(k) is a plane rotation matrix defined by the 2-by-2 rotation
*>
*> R(k) = ( c(k) s(k) )
*> = ( -s(k) c(k) ).
*>
*> When PIVOT = 'V' (Variable pivot), the rotation is performed
*> for the plane (k,k+1), i.e., P(k) has the form
*>
*> P(k) = ( 1 )
*> ( ... )
*> ( 1 )
*> ( c(k) s(k) )
*> ( -s(k) c(k) )
*> ( 1 )
*> ( ... )
*> ( 1 )
*>
*> where R(k) appears as a rank-2 modification to the identity matrix in
*> rows and columns k and k+1.
*>
*> When PIVOT = 'T' (Top pivot), the rotation is performed for the
*> plane (1,k+1), so P(k) has the form
*>
*> P(k) = ( c(k) s(k) )
*> ( 1 )
*> ( ... )
*> ( 1 )
*> ( -s(k) c(k) )
*> ( 1 )
*> ( ... )
*> ( 1 )
*>
*> where R(k) appears in rows and columns 1 and k+1.
*>
*> Similarly, when PIVOT = 'B' (Bottom pivot), the rotation is
*> performed for the plane (k,z), giving P(k) the form
*>
*> P(k) = ( 1 )
*> ( ... )
*> ( 1 )
*> ( c(k) s(k) )
*> ( 1 )
*> ( ... )
*> ( 1 )
*> ( -s(k) c(k) )
*>
*> where R(k) appears in rows and columns k and z. The rotations are
*> performed without ever forming P(k) explicitly.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] SIDE
*> \verbatim
*> SIDE is CHARACTER*1
*> Specifies whether the plane rotation matrix P is applied to
*> A on the left or the right.
*> = 'L': Left, compute A := P*A
*> = 'R': Right, compute A:= A*P**T
*> \endverbatim
*>
*> \param[in] PIVOT
*> \verbatim
*> PIVOT is CHARACTER*1
*> Specifies the plane for which P(k) is a plane rotation
*> matrix.
*> = 'V': Variable pivot, the plane (k,k+1)
*> = 'T': Top pivot, the plane (1,k+1)
*> = 'B': Bottom pivot, the plane (k,z)
*> \endverbatim
*>
*> \param[in] DIRECT
*> \verbatim
*> DIRECT is CHARACTER*1
*> Specifies whether P is a forward or backward sequence of
*> plane rotations.
*> = 'F': Forward, P = P(z-1)*...*P(2)*P(1)
*> = 'B': Backward, P = P(1)*P(2)*...*P(z-1)
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix A. If m <= 1, an immediate
*> return is effected.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix A. If n <= 1, an
*> immediate return is effected.
*> \endverbatim
*>
*> \param[in] C
*> \verbatim
*> C is DOUBLE PRECISION array, dimension
*> (M-1) if SIDE = 'L'
*> (N-1) if SIDE = 'R'
*> The cosines c(k) of the plane rotations.
*> \endverbatim
*>
*> \param[in] S
*> \verbatim
*> S is DOUBLE PRECISION array, dimension
*> (M-1) if SIDE = 'L'
*> (N-1) if SIDE = 'R'
*> The sines s(k) of the plane rotations. The 2-by-2 plane
*> rotation part of the matrix P(k), R(k), has the form
*> R(k) = ( c(k) s(k) )
*> ( -s(k) c(k) ).
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> The M-by-N matrix A. On exit, A is overwritten by P*A if
*> SIDE = 'R' or by A*P**T if SIDE = 'L'.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER DIRECT, PIVOT, SIDE
INTEGER LDA, M, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION C( * ), S( * )
COMPLEX*16 A( LDA, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ONE, ZERO
PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
INTEGER I, INFO, J
DOUBLE PRECISION CTEMP, STEMP
COMPLEX*16 TEMP
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Executable Statements ..
*
* Test the input parameters
*
INFO = 0
IF( .NOT.( LSAME( SIDE, 'L' ) .OR. LSAME( SIDE, 'R' ) ) ) THEN
INFO = 1
ELSE IF( .NOT.( LSAME( PIVOT, 'V' ) .OR. LSAME( PIVOT,
$ 'T' ) .OR. LSAME( PIVOT, 'B' ) ) ) THEN
INFO = 2
ELSE IF( .NOT.( LSAME( DIRECT, 'F' ) .OR. LSAME( DIRECT, 'B' ) ) )
$ THEN
INFO = 3
ELSE IF( M.LT.0 ) THEN
INFO = 4
ELSE IF( N.LT.0 ) THEN
INFO = 5
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = 9
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZLASR ', INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
$ RETURN
IF( LSAME( SIDE, 'L' ) ) THEN
*
* Form P * A
*
IF( LSAME( PIVOT, 'V' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 20 J = 1, M - 1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 10 I = 1, N
TEMP = A( J+1, I )
A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
10 CONTINUE
END IF
20 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 40 J = M - 1, 1, -1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 30 I = 1, N
TEMP = A( J+1, I )
A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
30 CONTINUE
END IF
40 CONTINUE
END IF
ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 60 J = 2, M
CTEMP = C( J-1 )
STEMP = S( J-1 )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 50 I = 1, N
TEMP = A( J, I )
A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
50 CONTINUE
END IF
60 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 80 J = M, 2, -1
CTEMP = C( J-1 )
STEMP = S( J-1 )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 70 I = 1, N
TEMP = A( J, I )
A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
70 CONTINUE
END IF
80 CONTINUE
END IF
ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 100 J = 1, M - 1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 90 I = 1, N
TEMP = A( J, I )
A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
90 CONTINUE
END IF
100 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 120 J = M - 1, 1, -1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 110 I = 1, N
TEMP = A( J, I )
A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
110 CONTINUE
END IF
120 CONTINUE
END IF
END IF
ELSE IF( LSAME( SIDE, 'R' ) ) THEN
*
* Form A * P**T
*
IF( LSAME( PIVOT, 'V' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 140 J = 1, N - 1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 130 I = 1, M
TEMP = A( I, J+1 )
A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
130 CONTINUE
END IF
140 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 160 J = N - 1, 1, -1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 150 I = 1, M
TEMP = A( I, J+1 )
A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
150 CONTINUE
END IF
160 CONTINUE
END IF
ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 180 J = 2, N
CTEMP = C( J-1 )
STEMP = S( J-1 )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 170 I = 1, M
TEMP = A( I, J )
A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
170 CONTINUE
END IF
180 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 200 J = N, 2, -1
CTEMP = C( J-1 )
STEMP = S( J-1 )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 190 I = 1, M
TEMP = A( I, J )
A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
190 CONTINUE
END IF
200 CONTINUE
END IF
ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
IF( LSAME( DIRECT, 'F' ) ) THEN
DO 220 J = 1, N - 1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 210 I = 1, M
TEMP = A( I, J )
A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
210 CONTINUE
END IF
220 CONTINUE
ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
DO 240 J = N - 1, 1, -1
CTEMP = C( J )
STEMP = S( J )
IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
DO 230 I = 1, M
TEMP = A( I, J )
A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
230 CONTINUE
END IF
240 CONTINUE
END IF
END IF
END IF
*
RETURN
*
* End of ZLASR
*
END

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*> \brief \b ZLASSQ updates a sum of squares represented in scaled form.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLASSQ + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlassq.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlassq.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlassq.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
*
* .. Scalar Arguments ..
* INTEGER INCX, N
* DOUBLE PRECISION SCALE, SUMSQ
* ..
* .. Array Arguments ..
* COMPLEX*16 X( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLASSQ returns the values scl and ssq such that
*>
*> ( scl**2 )*ssq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq,
*>
*> where x( i ) = abs( X( 1 + ( i - 1 )*INCX ) ). The value of sumsq is
*> assumed to be at least unity and the value of ssq will then satisfy
*>
*> 1.0 .le. ssq .le. ( sumsq + 2*n ).
*>
*> scale is assumed to be non-negative and scl returns the value
*>
*> scl = max( scale, abs( real( x( i ) ) ), abs( aimag( x( i ) ) ) ),
*> i
*>
*> scale and sumsq must be supplied in SCALE and SUMSQ respectively.
*> SCALE and SUMSQ are overwritten by scl and ssq respectively.
*>
*> The routine makes only one pass through the vector X.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of elements to be used from the vector X.
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is COMPLEX*16 array, dimension (N)
*> The vector x as described above.
*> x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> The increment between successive values of the vector X.
*> INCX > 0.
*> \endverbatim
*>
*> \param[in,out] SCALE
*> \verbatim
*> SCALE is DOUBLE PRECISION
*> On entry, the value scale in the equation above.
*> On exit, SCALE is overwritten with the value scl .
*> \endverbatim
*>
*> \param[in,out] SUMSQ
*> \verbatim
*> SUMSQ is DOUBLE PRECISION
*> On entry, the value sumsq in the equation above.
*> On exit, SUMSQ is overwritten with the value ssq .
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
* =====================================================================
SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INCX, N
DOUBLE PRECISION SCALE, SUMSQ
* ..
* .. Array Arguments ..
COMPLEX*16 X( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO
PARAMETER ( ZERO = 0.0D+0 )
* ..
* .. Local Scalars ..
INTEGER IX
DOUBLE PRECISION TEMP1
* ..
* .. External Functions ..
LOGICAL DISNAN
EXTERNAL DISNAN
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, DBLE, DIMAG
* ..
* .. Executable Statements ..
*
IF( N.GT.0 ) THEN
DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX
TEMP1 = ABS( DBLE( X( IX ) ) )
IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
IF( SCALE.LT.TEMP1 ) THEN
SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
SCALE = TEMP1
ELSE
SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
END IF
END IF
TEMP1 = ABS( DIMAG( X( IX ) ) )
IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
IF( SCALE.LT.TEMP1 ) THEN
SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
SCALE = TEMP1
ELSE
SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
END IF
END IF
10 CONTINUE
END IF
*
RETURN
*
* End of ZLASSQ
*
END

358
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*> \brief \b ZLATRD reduces the first nb rows and columns of a symmetric/Hermitian matrix A to real tridiagonal form by an unitary similarity transformation.
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZLATRD + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlatrd.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlatrd.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlatrd.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER LDA, LDW, N, NB
* ..
* .. Array Arguments ..
* DOUBLE PRECISION E( * )
* COMPLEX*16 A( LDA, * ), TAU( * ), W( LDW, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZLATRD reduces NB rows and columns of a complex Hermitian matrix A to
*> Hermitian tridiagonal form by a unitary similarity
*> transformation Q**H * A * Q, and returns the matrices V and W which are
*> needed to apply the transformation to the unreduced part of A.
*>
*> If UPLO = 'U', ZLATRD reduces the last NB rows and columns of a
*> matrix, of which the upper triangle is supplied;
*> if UPLO = 'L', ZLATRD reduces the first NB rows and columns of a
*> matrix, of which the lower triangle is supplied.
*>
*> This is an auxiliary routine called by ZHETRD.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> Specifies whether the upper or lower triangular part of the
*> Hermitian matrix A is stored:
*> = 'U': Upper triangular
*> = 'L': Lower triangular
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix A.
*> \endverbatim
*>
*> \param[in] NB
*> \verbatim
*> NB is INTEGER
*> The number of rows and columns to be reduced.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
*> n-by-n upper triangular part of A contains the upper
*> triangular part of the matrix A, and the strictly lower
*> triangular part of A is not referenced. If UPLO = 'L', the
*> leading n-by-n lower triangular part of A contains the lower
*> triangular part of the matrix A, and the strictly upper
*> triangular part of A is not referenced.
*> On exit:
*> if UPLO = 'U', the last NB columns have been reduced to
*> tridiagonal form, with the diagonal elements overwriting
*> the diagonal elements of A; the elements above the diagonal
*> with the array TAU, represent the unitary matrix Q as a
*> product of elementary reflectors;
*> if UPLO = 'L', the first NB columns have been reduced to
*> tridiagonal form, with the diagonal elements overwriting
*> the diagonal elements of A; the elements below the diagonal
*> with the array TAU, represent the unitary matrix Q as a
*> product of elementary reflectors.
*> See Further Details.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= max(1,N).
*> \endverbatim
*>
*> \param[out] E
*> \verbatim
*> E is DOUBLE PRECISION array, dimension (N-1)
*> If UPLO = 'U', E(n-nb:n-1) contains the superdiagonal
*> elements of the last NB columns of the reduced matrix;
*> if UPLO = 'L', E(1:nb) contains the subdiagonal elements of
*> the first NB columns of the reduced matrix.
*> \endverbatim
*>
*> \param[out] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (N-1)
*> The scalar factors of the elementary reflectors, stored in
*> TAU(n-nb:n-1) if UPLO = 'U', and in TAU(1:nb) if UPLO = 'L'.
*> See Further Details.
*> \endverbatim
*>
*> \param[out] W
*> \verbatim
*> W is COMPLEX*16 array, dimension (LDW,NB)
*> The n-by-nb matrix W required to update the unreduced part
*> of A.
*> \endverbatim
*>
*> \param[in] LDW
*> \verbatim
*> LDW is INTEGER
*> The leading dimension of the array W. LDW >= max(1,N).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERauxiliary
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> If UPLO = 'U', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(n) H(n-1) . . . H(n-nb+1).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(i:n) = 0 and v(i-1) = 1; v(1:i-1) is stored on exit in A(1:i-1,i),
*> and tau in TAU(i-1).
*>
*> If UPLO = 'L', the matrix Q is represented as a product of elementary
*> reflectors
*>
*> Q = H(1) H(2) . . . H(nb).
*>
*> Each H(i) has the form
*>
*> H(i) = I - tau * v * v**H
*>
*> where tau is a complex scalar, and v is a complex vector with
*> v(1:i) = 0 and v(i+1) = 1; v(i+1:n) is stored on exit in A(i+1:n,i),
*> and tau in TAU(i).
*>
*> The elements of the vectors v together form the n-by-nb matrix V
*> which is needed, with W, to apply the transformation to the unreduced
*> part of the matrix, using a Hermitian rank-2k update of the form:
*> A := A - V*W**H - W*V**H.
*>
*> The contents of A on exit are illustrated by the following examples
*> with n = 5 and nb = 2:
*>
*> if UPLO = 'U': if UPLO = 'L':
*>
*> ( a a a v4 v5 ) ( d )
*> ( a a v4 v5 ) ( 1 d )
*> ( a 1 v5 ) ( v1 1 a )
*> ( d 1 ) ( v1 v2 a a )
*> ( d ) ( v1 v2 a a a )
*>
*> where d denotes a diagonal element of the reduced matrix, a denotes
*> an element of the original matrix that is unchanged, and vi denotes
*> an element of the vector defining H(i).
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
*
* -- LAPACK auxiliary routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER LDA, LDW, N, NB
* ..
* .. Array Arguments ..
DOUBLE PRECISION E( * )
COMPLEX*16 A( LDA, * ), TAU( * ), W( LDW, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO, ONE, HALF
PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ),
$ ONE = ( 1.0D+0, 0.0D+0 ),
$ HALF = ( 0.5D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
INTEGER I, IW
COMPLEX*16 ALPHA
* ..
* .. External Subroutines ..
EXTERNAL ZAXPY, ZGEMV, ZHEMV, ZLACGV, ZLARFG, ZSCAL
* ..
* .. External Functions ..
LOGICAL LSAME
COMPLEX*16 ZDOTC
EXTERNAL LSAME, ZDOTC
* ..
* .. Intrinsic Functions ..
INTRINSIC DBLE, MIN
* ..
* .. Executable Statements ..
*
* Quick return if possible
*
IF( N.LE.0 )
$ RETURN
*
IF( LSAME( UPLO, 'U' ) ) THEN
*
* Reduce last NB columns of upper triangle
*
DO 10 I = N, N - NB + 1, -1
IW = I - N + NB
IF( I.LT.N ) THEN
*
* Update A(1:i,i)
*
A( I, I ) = DBLE( A( I, I ) )
CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
CALL ZGEMV( 'No transpose', I, N-I, -ONE, A( 1, I+1 ),
$ LDA, W( I, IW+1 ), LDW, ONE, A( 1, I ), 1 )
CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
CALL ZLACGV( N-I, A( I, I+1 ), LDA )
CALL ZGEMV( 'No transpose', I, N-I, -ONE, W( 1, IW+1 ),
$ LDW, A( I, I+1 ), LDA, ONE, A( 1, I ), 1 )
CALL ZLACGV( N-I, A( I, I+1 ), LDA )
A( I, I ) = DBLE( A( I, I ) )
END IF
IF( I.GT.1 ) THEN
*
* Generate elementary reflector H(i) to annihilate
* A(1:i-2,i)
*
ALPHA = A( I-1, I )
CALL ZLARFG( I-1, ALPHA, A( 1, I ), 1, TAU( I-1 ) )
E( I-1 ) = ALPHA
A( I-1, I ) = ONE
*
* Compute W(1:i-1,i)
*
CALL ZHEMV( 'Upper', I-1, ONE, A, LDA, A( 1, I ), 1,
$ ZERO, W( 1, IW ), 1 )
IF( I.LT.N ) THEN
CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
$ W( 1, IW+1 ), LDW, A( 1, I ), 1, ZERO,
$ W( I+1, IW ), 1 )
CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
$ A( 1, I+1 ), LDA, W( I+1, IW ), 1, ONE,
$ W( 1, IW ), 1 )
CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
$ A( 1, I+1 ), LDA, A( 1, I ), 1, ZERO,
$ W( I+1, IW ), 1 )
CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
$ W( 1, IW+1 ), LDW, W( I+1, IW ), 1, ONE,
$ W( 1, IW ), 1 )
END IF
CALL ZSCAL( I-1, TAU( I-1 ), W( 1, IW ), 1 )
ALPHA = -HALF*TAU( I-1 )*ZDOTC( I-1, W( 1, IW ), 1,
$ A( 1, I ), 1 )
CALL ZAXPY( I-1, ALPHA, A( 1, I ), 1, W( 1, IW ), 1 )
END IF
*
10 CONTINUE
ELSE
*
* Reduce first NB columns of lower triangle
*
DO 20 I = 1, NB
*
* Update A(i:n,i)
*
A( I, I ) = DBLE( A( I, I ) )
CALL ZLACGV( I-1, W( I, 1 ), LDW )
CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, A( I, 1 ),
$ LDA, W( I, 1 ), LDW, ONE, A( I, I ), 1 )
CALL ZLACGV( I-1, W( I, 1 ), LDW )
CALL ZLACGV( I-1, A( I, 1 ), LDA )
CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, W( I, 1 ),
$ LDW, A( I, 1 ), LDA, ONE, A( I, I ), 1 )
CALL ZLACGV( I-1, A( I, 1 ), LDA )
A( I, I ) = DBLE( A( I, I ) )
IF( I.LT.N ) THEN
*
* Generate elementary reflector H(i) to annihilate
* A(i+2:n,i)
*
ALPHA = A( I+1, I )
CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1,
$ TAU( I ) )
E( I ) = ALPHA
A( I+1, I ) = ONE
*
* Compute W(i+1:n,i)
*
CALL ZHEMV( 'Lower', N-I, ONE, A( I+1, I+1 ), LDA,
$ A( I+1, I ), 1, ZERO, W( I+1, I ), 1 )
CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
$ W( I+1, 1 ), LDW, A( I+1, I ), 1, ZERO,
$ W( 1, I ), 1 )
CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, A( I+1, 1 ),
$ LDA, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
$ A( I+1, 1 ), LDA, A( I+1, I ), 1, ZERO,
$ W( 1, I ), 1 )
CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, W( I+1, 1 ),
$ LDW, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
CALL ZSCAL( N-I, TAU( I ), W( I+1, I ), 1 )
ALPHA = -HALF*TAU( I )*ZDOTC( N-I, W( I+1, I ), 1,
$ A( I+1, I ), 1 )
CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, W( I+1, I ), 1 )
END IF
*
20 CONTINUE
END IF
*
RETURN
*
* End of ZLATRD
*
END

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*> \brief \b ZSTEQR
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZSTEQR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zsteqr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zsteqr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zsteqr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER COMPZ
* INTEGER INFO, LDZ, N
* ..
* .. Array Arguments ..
* DOUBLE PRECISION D( * ), E( * ), WORK( * )
* COMPLEX*16 Z( LDZ, * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZSTEQR computes all eigenvalues and, optionally, eigenvectors of a
*> symmetric tridiagonal matrix using the implicit QL or QR method.
*> The eigenvectors of a full or band complex Hermitian matrix can also
*> be found if ZHETRD or ZHPTRD or ZHBTRD has been used to reduce this
*> matrix to tridiagonal form.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] COMPZ
*> \verbatim
*> COMPZ is CHARACTER*1
*> = 'N': Compute eigenvalues only.
*> = 'V': Compute eigenvalues and eigenvectors of the original
*> Hermitian matrix. On entry, Z must contain the
*> unitary matrix used to reduce the original matrix
*> to tridiagonal form.
*> = 'I': Compute eigenvalues and eigenvectors of the
*> tridiagonal matrix. Z is initialized to the identity
*> matrix.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix. N >= 0.
*> \endverbatim
*>
*> \param[in,out] D
*> \verbatim
*> D is DOUBLE PRECISION array, dimension (N)
*> On entry, the diagonal elements of the tridiagonal matrix.
*> On exit, if INFO = 0, the eigenvalues in ascending order.
*> \endverbatim
*>
*> \param[in,out] E
*> \verbatim
*> E is DOUBLE PRECISION array, dimension (N-1)
*> On entry, the (n-1) subdiagonal elements of the tridiagonal
*> matrix.
*> On exit, E has been destroyed.
*> \endverbatim
*>
*> \param[in,out] Z
*> \verbatim
*> Z is COMPLEX*16 array, dimension (LDZ, N)
*> On entry, if COMPZ = 'V', then Z contains the unitary
*> matrix used in the reduction to tridiagonal form.
*> On exit, if INFO = 0, then if COMPZ = 'V', Z contains the
*> orthonormal eigenvectors of the original Hermitian matrix,
*> and if COMPZ = 'I', Z contains the orthonormal eigenvectors
*> of the symmetric tridiagonal matrix.
*> If COMPZ = 'N', then Z is not referenced.
*> \endverbatim
*>
*> \param[in] LDZ
*> \verbatim
*> LDZ is INTEGER
*> The leading dimension of the array Z. LDZ >= 1, and if
*> eigenvectors are desired, then LDZ >= max(1,N).
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is DOUBLE PRECISION array, dimension (max(1,2*N-2))
*> If COMPZ = 'N', then WORK is not referenced.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> > 0: the algorithm has failed to find all the eigenvalues in
*> a total of 30*N iterations; if INFO = i, then i
*> elements of E have not converged to zero; on exit, D
*> and E contain the elements of a symmetric tridiagonal
*> matrix which is unitarily similar to the original
*> matrix.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER COMPZ
INTEGER INFO, LDZ, N
* ..
* .. Array Arguments ..
DOUBLE PRECISION D( * ), E( * ), WORK( * )
COMPLEX*16 Z( LDZ, * )
* ..
*
* =====================================================================
*
* .. Parameters ..
DOUBLE PRECISION ZERO, ONE, TWO, THREE
PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0,
$ THREE = 3.0D0 )
COMPLEX*16 CZERO, CONE
PARAMETER ( CZERO = ( 0.0D0, 0.0D0 ),
$ CONE = ( 1.0D0, 0.0D0 ) )
INTEGER MAXIT
PARAMETER ( MAXIT = 30 )
* ..
* .. Local Scalars ..
INTEGER I, ICOMPZ, II, ISCALE, J, JTOT, K, L, L1, LEND,
$ LENDM1, LENDP1, LENDSV, LM1, LSV, M, MM, MM1,
$ NM1, NMAXIT
DOUBLE PRECISION ANORM, B, C, EPS, EPS2, F, G, P, R, RT1, RT2,
$ S, SAFMAX, SAFMIN, SSFMAX, SSFMIN, TST
* ..
* .. External Functions ..
LOGICAL LSAME
DOUBLE PRECISION DLAMCH, DLANST, DLAPY2
EXTERNAL LSAME, DLAMCH, DLANST, DLAPY2
* ..
* .. External Subroutines ..
EXTERNAL DLAE2, DLAEV2, DLARTG, DLASCL, DLASRT, XERBLA,
$ ZLASET, ZLASR, ZSWAP
* ..
* .. Intrinsic Functions ..
INTRINSIC ABS, MAX, SIGN, SQRT
* ..
* .. Executable Statements ..
*
* Test the input parameters.
*
INFO = 0
*
IF( LSAME( COMPZ, 'N' ) ) THEN
ICOMPZ = 0
ELSE IF( LSAME( COMPZ, 'V' ) ) THEN
ICOMPZ = 1
ELSE IF( LSAME( COMPZ, 'I' ) ) THEN
ICOMPZ = 2
ELSE
ICOMPZ = -1
END IF
IF( ICOMPZ.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( ( LDZ.LT.1 ) .OR. ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1,
$ N ) ) ) THEN
INFO = -6
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZSTEQR', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 )
$ RETURN
*
IF( N.EQ.1 ) THEN
IF( ICOMPZ.EQ.2 )
$ Z( 1, 1 ) = CONE
RETURN
END IF
*
* Determine the unit roundoff and over/underflow thresholds.
*
EPS = DLAMCH( 'E' )
EPS2 = EPS**2
SAFMIN = DLAMCH( 'S' )
SAFMAX = ONE / SAFMIN
SSFMAX = SQRT( SAFMAX ) / THREE
SSFMIN = SQRT( SAFMIN ) / EPS2
*
* Compute the eigenvalues and eigenvectors of the tridiagonal
* matrix.
*
IF( ICOMPZ.EQ.2 )
$ CALL ZLASET( 'Full', N, N, CZERO, CONE, Z, LDZ )
*
NMAXIT = N*MAXIT
JTOT = 0
*
* Determine where the matrix splits and choose QL or QR iteration
* for each block, according to whether top or bottom diagonal
* element is smaller.
*
L1 = 1
NM1 = N - 1
*
10 CONTINUE
IF( L1.GT.N )
$ GO TO 160
IF( L1.GT.1 )
$ E( L1-1 ) = ZERO
IF( L1.LE.NM1 ) THEN
DO 20 M = L1, NM1
TST = ABS( E( M ) )
IF( TST.EQ.ZERO )
$ GO TO 30
IF( TST.LE.( SQRT( ABS( D( M ) ) )*SQRT( ABS( D( M+
$ 1 ) ) ) )*EPS ) THEN
E( M ) = ZERO
GO TO 30
END IF
20 CONTINUE
END IF
M = N
*
30 CONTINUE
L = L1
LSV = L
LEND = M
LENDSV = LEND
L1 = M + 1
IF( LEND.EQ.L )
$ GO TO 10
*
* Scale submatrix in rows and columns L to LEND
*
ANORM = DLANST( 'I', LEND-L+1, D( L ), E( L ) )
ISCALE = 0
IF( ANORM.EQ.ZERO )
$ GO TO 10
IF( ANORM.GT.SSFMAX ) THEN
ISCALE = 1
CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L+1, 1, D( L ), N,
$ INFO )
CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L, 1, E( L ), N,
$ INFO )
ELSE IF( ANORM.LT.SSFMIN ) THEN
ISCALE = 2
CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L+1, 1, D( L ), N,
$ INFO )
CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L, 1, E( L ), N,
$ INFO )
END IF
*
* Choose between QL and QR iteration
*
IF( ABS( D( LEND ) ).LT.ABS( D( L ) ) ) THEN
LEND = LSV
L = LENDSV
END IF
*
IF( LEND.GT.L ) THEN
*
* QL Iteration
*
* Look for small subdiagonal element.
*
40 CONTINUE
IF( L.NE.LEND ) THEN
LENDM1 = LEND - 1
DO 50 M = L, LENDM1
TST = ABS( E( M ) )**2
IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M+1 ) )+
$ SAFMIN )GO TO 60
50 CONTINUE
END IF
*
M = LEND
*
60 CONTINUE
IF( M.LT.LEND )
$ E( M ) = ZERO
P = D( L )
IF( M.EQ.L )
$ GO TO 80
*
* If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
* to compute its eigensystem.
*
IF( M.EQ.L+1 ) THEN
IF( ICOMPZ.GT.0 ) THEN
CALL DLAEV2( D( L ), E( L ), D( L+1 ), RT1, RT2, C, S )
WORK( L ) = C
WORK( N-1+L ) = S
CALL ZLASR( 'R', 'V', 'B', N, 2, WORK( L ),
$ WORK( N-1+L ), Z( 1, L ), LDZ )
ELSE
CALL DLAE2( D( L ), E( L ), D( L+1 ), RT1, RT2 )
END IF
D( L ) = RT1
D( L+1 ) = RT2
E( L ) = ZERO
L = L + 2
IF( L.LE.LEND )
$ GO TO 40
GO TO 140
END IF
*
IF( JTOT.EQ.NMAXIT )
$ GO TO 140
JTOT = JTOT + 1
*
* Form shift.
*
G = ( D( L+1 )-P ) / ( TWO*E( L ) )
R = DLAPY2( G, ONE )
G = D( M ) - P + ( E( L ) / ( G+SIGN( R, G ) ) )
*
S = ONE
C = ONE
P = ZERO
*
* Inner loop
*
MM1 = M - 1
DO 70 I = MM1, L, -1
F = S*E( I )
B = C*E( I )
CALL DLARTG( G, F, C, S, R )
IF( I.NE.M-1 )
$ E( I+1 ) = R
G = D( I+1 ) - P
R = ( D( I )-G )*S + TWO*C*B
P = S*R
D( I+1 ) = G + P
G = C*R - B
*
* If eigenvectors are desired, then save rotations.
*
IF( ICOMPZ.GT.0 ) THEN
WORK( I ) = C
WORK( N-1+I ) = -S
END IF
*
70 CONTINUE
*
* If eigenvectors are desired, then apply saved rotations.
*
IF( ICOMPZ.GT.0 ) THEN
MM = M - L + 1
CALL ZLASR( 'R', 'V', 'B', N, MM, WORK( L ), WORK( N-1+L ),
$ Z( 1, L ), LDZ )
END IF
*
D( L ) = D( L ) - P
E( L ) = G
GO TO 40
*
* Eigenvalue found.
*
80 CONTINUE
D( L ) = P
*
L = L + 1
IF( L.LE.LEND )
$ GO TO 40
GO TO 140
*
ELSE
*
* QR Iteration
*
* Look for small superdiagonal element.
*
90 CONTINUE
IF( L.NE.LEND ) THEN
LENDP1 = LEND + 1
DO 100 M = L, LENDP1, -1
TST = ABS( E( M-1 ) )**2
IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M-1 ) )+
$ SAFMIN )GO TO 110
100 CONTINUE
END IF
*
M = LEND
*
110 CONTINUE
IF( M.GT.LEND )
$ E( M-1 ) = ZERO
P = D( L )
IF( M.EQ.L )
$ GO TO 130
*
* If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
* to compute its eigensystem.
*
IF( M.EQ.L-1 ) THEN
IF( ICOMPZ.GT.0 ) THEN
CALL DLAEV2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2, C, S )
WORK( M ) = C
WORK( N-1+M ) = S
CALL ZLASR( 'R', 'V', 'F', N, 2, WORK( M ),
$ WORK( N-1+M ), Z( 1, L-1 ), LDZ )
ELSE
CALL DLAE2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2 )
END IF
D( L-1 ) = RT1
D( L ) = RT2
E( L-1 ) = ZERO
L = L - 2
IF( L.GE.LEND )
$ GO TO 90
GO TO 140
END IF
*
IF( JTOT.EQ.NMAXIT )
$ GO TO 140
JTOT = JTOT + 1
*
* Form shift.
*
G = ( D( L-1 )-P ) / ( TWO*E( L-1 ) )
R = DLAPY2( G, ONE )
G = D( M ) - P + ( E( L-1 ) / ( G+SIGN( R, G ) ) )
*
S = ONE
C = ONE
P = ZERO
*
* Inner loop
*
LM1 = L - 1
DO 120 I = M, LM1
F = S*E( I )
B = C*E( I )
CALL DLARTG( G, F, C, S, R )
IF( I.NE.M )
$ E( I-1 ) = R
G = D( I ) - P
R = ( D( I+1 )-G )*S + TWO*C*B
P = S*R
D( I ) = G + P
G = C*R - B
*
* If eigenvectors are desired, then save rotations.
*
IF( ICOMPZ.GT.0 ) THEN
WORK( I ) = C
WORK( N-1+I ) = S
END IF
*
120 CONTINUE
*
* If eigenvectors are desired, then apply saved rotations.
*
IF( ICOMPZ.GT.0 ) THEN
MM = L - M + 1
CALL ZLASR( 'R', 'V', 'F', N, MM, WORK( M ), WORK( N-1+M ),
$ Z( 1, M ), LDZ )
END IF
*
D( L ) = D( L ) - P
E( LM1 ) = G
GO TO 90
*
* Eigenvalue found.
*
130 CONTINUE
D( L ) = P
*
L = L - 1
IF( L.GE.LEND )
$ GO TO 90
GO TO 140
*
END IF
*
* Undo scaling if necessary
*
140 CONTINUE
IF( ISCALE.EQ.1 ) THEN
CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV+1, 1,
$ D( LSV ), N, INFO )
CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV, 1, E( LSV ),
$ N, INFO )
ELSE IF( ISCALE.EQ.2 ) THEN
CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV+1, 1,
$ D( LSV ), N, INFO )
CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV, 1, E( LSV ),
$ N, INFO )
END IF
*
* Check for no convergence to an eigenvalue after a total
* of N*MAXIT iterations.
*
IF( JTOT.EQ.NMAXIT ) THEN
DO 150 I = 1, N - 1
IF( E( I ).NE.ZERO )
$ INFO = INFO + 1
150 CONTINUE
RETURN
END IF
GO TO 10
*
* Order eigenvalues and eigenvectors.
*
160 CONTINUE
IF( ICOMPZ.EQ.0 ) THEN
*
* Use Quick Sort
*
CALL DLASRT( 'I', N, D, INFO )
*
ELSE
*
* Use Selection Sort to minimize swaps of eigenvectors
*
DO 180 II = 2, N
I = II - 1
K = I
P = D( I )
DO 170 J = II, N
IF( D( J ).LT.P ) THEN
K = J
P = D( J )
END IF
170 CONTINUE
IF( K.NE.I ) THEN
D( K ) = D( I )
D( I ) = P
CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, K ), 1 )
END IF
180 CONTINUE
END IF
RETURN
*
* End of ZSTEQR
*
END

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*> \brief \b ZSWAP
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
*
* .. Scalar Arguments ..
* INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
* COMPLEX*16 ZX(*),ZY(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZSWAP interchanges two vectors.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level1
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> jack dongarra, 3/11/78.
*> modified 12/3/93, array(1) declarations changed to array(*)
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
*
* -- Reference BLAS level1 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INCX,INCY,N
* ..
* .. Array Arguments ..
COMPLEX*16 ZX(*),ZY(*)
* ..
*
* =====================================================================
*
* .. Local Scalars ..
COMPLEX*16 ZTEMP
INTEGER I,IX,IY
* ..
IF (N.LE.0) RETURN
IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
*
* code for both increments equal to 1
DO I = 1,N
ZTEMP = ZX(I)
ZX(I) = ZY(I)
ZY(I) = ZTEMP
END DO
ELSE
*
* code for unequal increments or equal increments not equal
* to 1
*
IX = 1
IY = 1
IF (INCX.LT.0) IX = (-N+1)*INCX + 1
IF (INCY.LT.0) IY = (-N+1)*INCY + 1
DO I = 1,N
ZTEMP = ZX(IX)
ZX(IX) = ZY(IY)
ZY(IY) = ZTEMP
IX = IX + INCX
IY = IY + INCY
END DO
END IF
RETURN
END

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*> \brief \b ZTRMM
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
*
* .. Scalar Arguments ..
* COMPLEX*16 ALPHA
* INTEGER LDA,LDB,M,N
* CHARACTER DIAG,SIDE,TRANSA,UPLO
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),B(LDB,*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZTRMM performs one of the matrix-matrix operations
*>
*> B := alpha*op( A )*B, or B := alpha*B*op( A )
*>
*> where alpha is a scalar, B is an m by n matrix, A is a unit, or
*> non-unit, upper or lower triangular matrix and op( A ) is one of
*>
*> op( A ) = A or op( A ) = A**T or op( A ) = A**H.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] SIDE
*> \verbatim
*> SIDE is CHARACTER*1
*> On entry, SIDE specifies whether op( A ) multiplies B from
*> the left or right as follows:
*>
*> SIDE = 'L' or 'l' B := alpha*op( A )*B.
*>
*> SIDE = 'R' or 'r' B := alpha*B*op( A ).
*> \endverbatim
*>
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> On entry, UPLO specifies whether the matrix A is an upper or
*> lower triangular matrix as follows:
*>
*> UPLO = 'U' or 'u' A is an upper triangular matrix.
*>
*> UPLO = 'L' or 'l' A is a lower triangular matrix.
*> \endverbatim
*>
*> \param[in] TRANSA
*> \verbatim
*> TRANSA is CHARACTER*1
*> On entry, TRANSA specifies the form of op( A ) to be used in
*> the matrix multiplication as follows:
*>
*> TRANSA = 'N' or 'n' op( A ) = A.
*>
*> TRANSA = 'T' or 't' op( A ) = A**T.
*>
*> TRANSA = 'C' or 'c' op( A ) = A**H.
*> \endverbatim
*>
*> \param[in] DIAG
*> \verbatim
*> DIAG is CHARACTER*1
*> On entry, DIAG specifies whether or not A is unit triangular
*> as follows:
*>
*> DIAG = 'U' or 'u' A is assumed to be unit triangular.
*>
*> DIAG = 'N' or 'n' A is not assumed to be unit
*> triangular.
*> \endverbatim
*>
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> On entry, M specifies the number of rows of B. M must be at
*> least zero.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the number of columns of B. N must be
*> at least zero.
*> \endverbatim
*>
*> \param[in] ALPHA
*> \verbatim
*> ALPHA is COMPLEX*16
*> On entry, ALPHA specifies the scalar alpha. When alpha is
*> zero then A is not referenced and B need not be set before
*> entry.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, k ), where k is m
*> when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'.
*> Before entry with UPLO = 'U' or 'u', the leading k by k
*> upper triangular part of the array A must contain the upper
*> triangular matrix and the strictly lower triangular part of
*> A is not referenced.
*> Before entry with UPLO = 'L' or 'l', the leading k by k
*> lower triangular part of the array A must contain the lower
*> triangular matrix and the strictly upper triangular part of
*> A is not referenced.
*> Note that when DIAG = 'U' or 'u', the diagonal elements of
*> A are not referenced either, but are assumed to be unity.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. When SIDE = 'L' or 'l' then
*> LDA must be at least max( 1, m ), when SIDE = 'R' or 'r'
*> then LDA must be at least max( 1, n ).
*> \endverbatim
*>
*> \param[in] B
*> \verbatim
*> B is (input/output) COMPLEX*16 array of DIMENSION ( LDB, n ).
*> Before entry, the leading m by n part of the array B must
*> contain the matrix B, and on exit is overwritten by the
*> transformed matrix.
*> \endverbatim
*>
*> \param[in] LDB
*> \verbatim
*> LDB is INTEGER
*> On entry, LDB specifies the first dimension of B as declared
*> in the calling (sub) program. LDB must be at least
*> max( 1, m ).
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level3
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 3 Blas routine.
*>
*> -- Written on 8-February-1989.
*> Jack Dongarra, Argonne National Laboratory.
*> Iain Duff, AERE Harwell.
*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
*> Sven Hammarling, Numerical Algorithms Group Ltd.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
*
* -- Reference BLAS level3 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
COMPLEX*16 ALPHA
INTEGER LDA,LDB,M,N
CHARACTER DIAG,SIDE,TRANSA,UPLO
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),B(LDB,*)
* ..
*
* =====================================================================
*
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG,MAX
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP
INTEGER I,INFO,J,K,NROWA
LOGICAL LSIDE,NOCONJ,NOUNIT,UPPER
* ..
* .. Parameters ..
COMPLEX*16 ONE
PARAMETER (ONE= (1.0D+0,0.0D+0))
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
*
* Test the input parameters.
*
LSIDE = LSAME(SIDE,'L')
IF (LSIDE) THEN
NROWA = M
ELSE
NROWA = N
END IF
NOCONJ = LSAME(TRANSA,'T')
NOUNIT = LSAME(DIAG,'N')
UPPER = LSAME(UPLO,'U')
*
INFO = 0
IF ((.NOT.LSIDE) .AND. (.NOT.LSAME(SIDE,'R'))) THEN
INFO = 1
ELSE IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
INFO = 2
ELSE IF ((.NOT.LSAME(TRANSA,'N')) .AND.
+ (.NOT.LSAME(TRANSA,'T')) .AND.
+ (.NOT.LSAME(TRANSA,'C'))) THEN
INFO = 3
ELSE IF ((.NOT.LSAME(DIAG,'U')) .AND. (.NOT.LSAME(DIAG,'N'))) THEN
INFO = 4
ELSE IF (M.LT.0) THEN
INFO = 5
ELSE IF (N.LT.0) THEN
INFO = 6
ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
INFO = 9
ELSE IF (LDB.LT.MAX(1,M)) THEN
INFO = 11
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZTRMM ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF (M.EQ.0 .OR. N.EQ.0) RETURN
*
* And when alpha.eq.zero.
*
IF (ALPHA.EQ.ZERO) THEN
DO 20 J = 1,N
DO 10 I = 1,M
B(I,J) = ZERO
10 CONTINUE
20 CONTINUE
RETURN
END IF
*
* Start the operations.
*
IF (LSIDE) THEN
IF (LSAME(TRANSA,'N')) THEN
*
* Form B := alpha*A*B.
*
IF (UPPER) THEN
DO 50 J = 1,N
DO 40 K = 1,M
IF (B(K,J).NE.ZERO) THEN
TEMP = ALPHA*B(K,J)
DO 30 I = 1,K - 1
B(I,J) = B(I,J) + TEMP*A(I,K)
30 CONTINUE
IF (NOUNIT) TEMP = TEMP*A(K,K)
B(K,J) = TEMP
END IF
40 CONTINUE
50 CONTINUE
ELSE
DO 80 J = 1,N
DO 70 K = M,1,-1
IF (B(K,J).NE.ZERO) THEN
TEMP = ALPHA*B(K,J)
B(K,J) = TEMP
IF (NOUNIT) B(K,J) = B(K,J)*A(K,K)
DO 60 I = K + 1,M
B(I,J) = B(I,J) + TEMP*A(I,K)
60 CONTINUE
END IF
70 CONTINUE
80 CONTINUE
END IF
ELSE
*
* Form B := alpha*A**T*B or B := alpha*A**H*B.
*
IF (UPPER) THEN
DO 120 J = 1,N
DO 110 I = M,1,-1
TEMP = B(I,J)
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(I,I)
DO 90 K = 1,I - 1
TEMP = TEMP + A(K,I)*B(K,J)
90 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
DO 100 K = 1,I - 1
TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
100 CONTINUE
END IF
B(I,J) = ALPHA*TEMP
110 CONTINUE
120 CONTINUE
ELSE
DO 160 J = 1,N
DO 150 I = 1,M
TEMP = B(I,J)
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(I,I)
DO 130 K = I + 1,M
TEMP = TEMP + A(K,I)*B(K,J)
130 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
DO 140 K = I + 1,M
TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
140 CONTINUE
END IF
B(I,J) = ALPHA*TEMP
150 CONTINUE
160 CONTINUE
END IF
END IF
ELSE
IF (LSAME(TRANSA,'N')) THEN
*
* Form B := alpha*B*A.
*
IF (UPPER) THEN
DO 200 J = N,1,-1
TEMP = ALPHA
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 170 I = 1,M
B(I,J) = TEMP*B(I,J)
170 CONTINUE
DO 190 K = 1,J - 1
IF (A(K,J).NE.ZERO) THEN
TEMP = ALPHA*A(K,J)
DO 180 I = 1,M
B(I,J) = B(I,J) + TEMP*B(I,K)
180 CONTINUE
END IF
190 CONTINUE
200 CONTINUE
ELSE
DO 240 J = 1,N
TEMP = ALPHA
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 210 I = 1,M
B(I,J) = TEMP*B(I,J)
210 CONTINUE
DO 230 K = J + 1,N
IF (A(K,J).NE.ZERO) THEN
TEMP = ALPHA*A(K,J)
DO 220 I = 1,M
B(I,J) = B(I,J) + TEMP*B(I,K)
220 CONTINUE
END IF
230 CONTINUE
240 CONTINUE
END IF
ELSE
*
* Form B := alpha*B*A**T or B := alpha*B*A**H.
*
IF (UPPER) THEN
DO 280 K = 1,N
DO 260 J = 1,K - 1
IF (A(J,K).NE.ZERO) THEN
IF (NOCONJ) THEN
TEMP = ALPHA*A(J,K)
ELSE
TEMP = ALPHA*DCONJG(A(J,K))
END IF
DO 250 I = 1,M
B(I,J) = B(I,J) + TEMP*B(I,K)
250 CONTINUE
END IF
260 CONTINUE
TEMP = ALPHA
IF (NOUNIT) THEN
IF (NOCONJ) THEN
TEMP = TEMP*A(K,K)
ELSE
TEMP = TEMP*DCONJG(A(K,K))
END IF
END IF
IF (TEMP.NE.ONE) THEN
DO 270 I = 1,M
B(I,K) = TEMP*B(I,K)
270 CONTINUE
END IF
280 CONTINUE
ELSE
DO 320 K = N,1,-1
DO 300 J = K + 1,N
IF (A(J,K).NE.ZERO) THEN
IF (NOCONJ) THEN
TEMP = ALPHA*A(J,K)
ELSE
TEMP = ALPHA*DCONJG(A(J,K))
END IF
DO 290 I = 1,M
B(I,J) = B(I,J) + TEMP*B(I,K)
290 CONTINUE
END IF
300 CONTINUE
TEMP = ALPHA
IF (NOUNIT) THEN
IF (NOCONJ) THEN
TEMP = TEMP*A(K,K)
ELSE
TEMP = TEMP*DCONJG(A(K,K))
END IF
END IF
IF (TEMP.NE.ONE) THEN
DO 310 I = 1,M
B(I,K) = TEMP*B(I,K)
310 CONTINUE
END IF
320 CONTINUE
END IF
END IF
END IF
*
RETURN
*
* End of ZTRMM .
*
END

373
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*> \brief \b ZTRMV
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
* Definition:
* ===========
*
* SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
*
* .. Scalar Arguments ..
* INTEGER INCX,LDA,N
* CHARACTER DIAG,TRANS,UPLO
* ..
* .. Array Arguments ..
* COMPLEX*16 A(LDA,*),X(*)
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZTRMV performs one of the matrix-vector operations
*>
*> x := A*x, or x := A**T*x, or x := A**H*x,
*>
*> where x is an n element vector and A is an n by n unit, or non-unit,
*> upper or lower triangular matrix.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> On entry, UPLO specifies whether the matrix is an upper or
*> lower triangular matrix as follows:
*>
*> UPLO = 'U' or 'u' A is an upper triangular matrix.
*>
*> UPLO = 'L' or 'l' A is a lower triangular matrix.
*> \endverbatim
*>
*> \param[in] TRANS
*> \verbatim
*> TRANS is CHARACTER*1
*> On entry, TRANS specifies the operation to be performed as
*> follows:
*>
*> TRANS = 'N' or 'n' x := A*x.
*>
*> TRANS = 'T' or 't' x := A**T*x.
*>
*> TRANS = 'C' or 'c' x := A**H*x.
*> \endverbatim
*>
*> \param[in] DIAG
*> \verbatim
*> DIAG is CHARACTER*1
*> On entry, DIAG specifies whether or not A is unit
*> triangular as follows:
*>
*> DIAG = 'U' or 'u' A is assumed to be unit triangular.
*>
*> DIAG = 'N' or 'n' A is not assumed to be unit
*> triangular.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> On entry, N specifies the order of the matrix A.
*> N must be at least zero.
*> \endverbatim
*>
*> \param[in] A
*> \verbatim
*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
*> Before entry with UPLO = 'U' or 'u', the leading n by n
*> upper triangular part of the array A must contain the upper
*> triangular matrix and the strictly lower triangular part of
*> A is not referenced.
*> Before entry with UPLO = 'L' or 'l', the leading n by n
*> lower triangular part of the array A must contain the lower
*> triangular matrix and the strictly upper triangular part of
*> A is not referenced.
*> Note that when DIAG = 'U' or 'u', the diagonal elements of
*> A are not referenced either, but are assumed to be unity.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> On entry, LDA specifies the first dimension of A as declared
*> in the calling (sub) program. LDA must be at least
*> max( 1, n ).
*> \endverbatim
*>
*> \param[in] X
*> \verbatim
*> X is (input/output) COMPLEX*16 array of dimension at least
*> ( 1 + ( n - 1 )*abs( INCX ) ).
*> Before entry, the incremented array X must contain the n
*> element vector x. On exit, X is overwritten with the
*> tranformed vector x.
*> \endverbatim
*>
*> \param[in] INCX
*> \verbatim
*> INCX is INTEGER
*> On entry, INCX specifies the increment for the elements of
*> X. INCX must not be zero.
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16_blas_level2
*
*> \par Further Details:
* =====================
*>
*> \verbatim
*>
*> Level 2 Blas routine.
*> The vector and matrix arguments are not referenced when N = 0, or M = 0
*>
*> -- Written on 22-October-1986.
*> Jack Dongarra, Argonne National Lab.
*> Jeremy Du Croz, Nag Central Office.
*> Sven Hammarling, Nag Central Office.
*> Richard Hanson, Sandia National Labs.
*> \endverbatim
*>
* =====================================================================
SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
*
* -- Reference BLAS level2 routine (version 3.4.0) --
* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INCX,LDA,N
CHARACTER DIAG,TRANS,UPLO
* ..
* .. Array Arguments ..
COMPLEX*16 A(LDA,*),X(*)
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER (ZERO= (0.0D+0,0.0D+0))
* ..
* .. Local Scalars ..
COMPLEX*16 TEMP
INTEGER I,INFO,IX,J,JX,KX
LOGICAL NOCONJ,NOUNIT
* ..
* .. External Functions ..
LOGICAL LSAME
EXTERNAL LSAME
* ..
* .. External Subroutines ..
EXTERNAL XERBLA
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG,MAX
* ..
*
* Test the input parameters.
*
INFO = 0
IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
INFO = 1
ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+ .NOT.LSAME(TRANS,'C')) THEN
INFO = 2
ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN
INFO = 3
ELSE IF (N.LT.0) THEN
INFO = 4
ELSE IF (LDA.LT.MAX(1,N)) THEN
INFO = 6
ELSE IF (INCX.EQ.0) THEN
INFO = 8
END IF
IF (INFO.NE.0) THEN
CALL XERBLA('ZTRMV ',INFO)
RETURN
END IF
*
* Quick return if possible.
*
IF (N.EQ.0) RETURN
*
NOCONJ = LSAME(TRANS,'T')
NOUNIT = LSAME(DIAG,'N')
*
* Set up the start point in X if the increment is not unity. This
* will be ( N - 1 )*INCX too small for descending loops.
*
IF (INCX.LE.0) THEN
KX = 1 - (N-1)*INCX
ELSE IF (INCX.NE.1) THEN
KX = 1
END IF
*
* Start the operations. In this version the elements of A are
* accessed sequentially with one pass through A.
*
IF (LSAME(TRANS,'N')) THEN
*
* Form x := A*x.
*
IF (LSAME(UPLO,'U')) THEN
IF (INCX.EQ.1) THEN
DO 20 J = 1,N
IF (X(J).NE.ZERO) THEN
TEMP = X(J)
DO 10 I = 1,J - 1
X(I) = X(I) + TEMP*A(I,J)
10 CONTINUE
IF (NOUNIT) X(J) = X(J)*A(J,J)
END IF
20 CONTINUE
ELSE
JX = KX
DO 40 J = 1,N
IF (X(JX).NE.ZERO) THEN
TEMP = X(JX)
IX = KX
DO 30 I = 1,J - 1
X(IX) = X(IX) + TEMP*A(I,J)
IX = IX + INCX
30 CONTINUE
IF (NOUNIT) X(JX) = X(JX)*A(J,J)
END IF
JX = JX + INCX
40 CONTINUE
END IF
ELSE
IF (INCX.EQ.1) THEN
DO 60 J = N,1,-1
IF (X(J).NE.ZERO) THEN
TEMP = X(J)
DO 50 I = N,J + 1,-1
X(I) = X(I) + TEMP*A(I,J)
50 CONTINUE
IF (NOUNIT) X(J) = X(J)*A(J,J)
END IF
60 CONTINUE
ELSE
KX = KX + (N-1)*INCX
JX = KX
DO 80 J = N,1,-1
IF (X(JX).NE.ZERO) THEN
TEMP = X(JX)
IX = KX
DO 70 I = N,J + 1,-1
X(IX) = X(IX) + TEMP*A(I,J)
IX = IX - INCX
70 CONTINUE
IF (NOUNIT) X(JX) = X(JX)*A(J,J)
END IF
JX = JX - INCX
80 CONTINUE
END IF
END IF
ELSE
*
* Form x := A**T*x or x := A**H*x.
*
IF (LSAME(UPLO,'U')) THEN
IF (INCX.EQ.1) THEN
DO 110 J = N,1,-1
TEMP = X(J)
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 90 I = J - 1,1,-1
TEMP = TEMP + A(I,J)*X(I)
90 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
DO 100 I = J - 1,1,-1
TEMP = TEMP + DCONJG(A(I,J))*X(I)
100 CONTINUE
END IF
X(J) = TEMP
110 CONTINUE
ELSE
JX = KX + (N-1)*INCX
DO 140 J = N,1,-1
TEMP = X(JX)
IX = JX
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 120 I = J - 1,1,-1
IX = IX - INCX
TEMP = TEMP + A(I,J)*X(IX)
120 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
DO 130 I = J - 1,1,-1
IX = IX - INCX
TEMP = TEMP + DCONJG(A(I,J))*X(IX)
130 CONTINUE
END IF
X(JX) = TEMP
JX = JX - INCX
140 CONTINUE
END IF
ELSE
IF (INCX.EQ.1) THEN
DO 170 J = 1,N
TEMP = X(J)
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 150 I = J + 1,N
TEMP = TEMP + A(I,J)*X(I)
150 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
DO 160 I = J + 1,N
TEMP = TEMP + DCONJG(A(I,J))*X(I)
160 CONTINUE
END IF
X(J) = TEMP
170 CONTINUE
ELSE
JX = KX
DO 200 J = 1,N
TEMP = X(JX)
IX = JX
IF (NOCONJ) THEN
IF (NOUNIT) TEMP = TEMP*A(J,J)
DO 180 I = J + 1,N
IX = IX + INCX
TEMP = TEMP + A(I,J)*X(IX)
180 CONTINUE
ELSE
IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
DO 190 I = J + 1,N
IX = IX + INCX
TEMP = TEMP + DCONJG(A(I,J))*X(IX)
190 CONTINUE
END IF
X(JX) = TEMP
JX = JX + INCX
200 CONTINUE
END IF
END IF
END IF
*
RETURN
*
* End of ZTRMV .
*
END

199
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*> \brief \b ZUNG2L generates all or part of the unitary matrix Q from a QL factorization determined by cgeqlf (unblocked algorithm).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNG2L + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zung2l.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zung2l.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zung2l.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNG2L generates an m by n complex matrix Q with orthonormal columns,
*> which is defined as the last n columns of a product of k elementary
*> reflectors of order m
*>
*> Q = H(k) . . . H(2) H(1)
*>
*> as returned by ZGEQLF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the (n-k+i)-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by ZGEQLF in the last k columns of its array
*> argument A.
*> On exit, the m-by-n matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZGEQLF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (N)
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
*
* -- LAPACK computational routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
INTEGER I, II, J, L
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZLARF, ZSCAL
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNG2L', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 )
$ RETURN
*
* Initialise columns 1:n-k to columns of the unit matrix
*
DO 20 J = 1, N - K
DO 10 L = 1, M
A( L, J ) = ZERO
10 CONTINUE
A( M-N+J, J ) = ONE
20 CONTINUE
*
DO 40 I = 1, K
II = N - K + I
*
* Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
*
A( M-N+II, II ) = ONE
CALL ZLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
$ LDA, WORK )
CALL ZSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
A( M-N+II, II ) = ONE - TAU( I )
*
* Set A(m-k+i+1:m,n-k+i) to zero
*
DO 30 L = M - N + II + 1, M
A( L, II ) = ZERO
30 CONTINUE
40 CONTINUE
RETURN
*
* End of ZUNG2L
*
END

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*> \brief \b ZUNG2R
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNG2R + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zung2r.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zung2r.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zung2r.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNG2R generates an m by n complex matrix Q with orthonormal columns,
*> which is defined as the first n columns of a product of k elementary
*> reflectors of order m
*>
*> Q = H(1) H(2) . . . H(k)
*>
*> as returned by ZGEQRF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the i-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by ZGEQRF in the first k columns of its array
*> argument A.
*> On exit, the m by n matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZGEQRF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (N)
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
INTEGER I, J, L
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZLARF, ZSCAL
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNG2R', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 )
$ RETURN
*
* Initialise columns k+1:n to columns of the unit matrix
*
DO 20 J = K + 1, N
DO 10 L = 1, M
A( L, J ) = ZERO
10 CONTINUE
A( J, J ) = ONE
20 CONTINUE
*
DO 40 I = K, 1, -1
*
* Apply H(i) to A(i:m,i:n) from the left
*
IF( I.LT.N ) THEN
A( I, I ) = ONE
CALL ZLARF( 'Left', M-I+1, N-I, A( I, I ), 1, TAU( I ),
$ A( I, I+1 ), LDA, WORK )
END IF
IF( I.LT.M )
$ CALL ZSCAL( M-I, -TAU( I ), A( I+1, I ), 1 )
A( I, I ) = ONE - TAU( I )
*
* Set A(1:i-1,i) to zero
*
DO 30 L = 1, I - 1
A( L, I ) = ZERO
30 CONTINUE
40 CONTINUE
RETURN
*
* End of ZUNG2R
*
END

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*> \brief \b ZUNGL2 generates all or part of the unitary matrix Q from an LQ factorization determined by cgelqf (unblocked algorithm).
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNGL2 + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungl2.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungl2.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungl2.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNGL2 generates an m-by-n complex matrix Q with orthonormal rows,
*> which is defined as the first m rows of a product of k elementary
*> reflectors of order n
*>
*> Q = H(k)**H . . . H(2)**H H(1)**H
*>
*> as returned by ZGELQF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. N >= M.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. M >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the i-th row must contain the vector which defines
*> the elementary reflector H(i), for i = 1,2,...,k, as returned
*> by ZGELQF in the first k rows of its array argument A.
*> On exit, the m by n matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZGELQF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (M)
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date September 2012
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
*
* -- LAPACK computational routine (version 3.4.2) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* September 2012
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ONE, ZERO
PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
$ ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
INTEGER I, J, L
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZLACGV, ZLARF, ZSCAL
* ..
* .. Intrinsic Functions ..
INTRINSIC DCONJG, MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.M ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNGL2', -INFO )
RETURN
END IF
*
* Quick return if possible
*
IF( M.LE.0 )
$ RETURN
*
IF( K.LT.M ) THEN
*
* Initialise rows k+1:m to rows of the unit matrix
*
DO 20 J = 1, N
DO 10 L = K + 1, M
A( L, J ) = ZERO
10 CONTINUE
IF( J.GT.K .AND. J.LE.M )
$ A( J, J ) = ONE
20 CONTINUE
END IF
*
DO 40 I = K, 1, -1
*
* Apply H(i)**H to A(i:m,i:n) from the right
*
IF( I.LT.N ) THEN
CALL ZLACGV( N-I, A( I, I+1 ), LDA )
IF( I.LT.M ) THEN
A( I, I ) = ONE
CALL ZLARF( 'Right', M-I, N-I+1, A( I, I ), LDA,
$ DCONJG( TAU( I ) ), A( I+1, I ), LDA, WORK )
END IF
CALL ZSCAL( N-I, -TAU( I ), A( I, I+1 ), LDA )
CALL ZLACGV( N-I, A( I, I+1 ), LDA )
END IF
A( I, I ) = ONE - DCONJG( TAU( I ) )
*
* Set A(i,1:i-1) to zero
*
DO 30 L = 1, I - 1
A( I, L ) = ZERO
30 CONTINUE
40 CONTINUE
RETURN
*
* End of ZUNGL2
*
END

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*> \brief \b ZUNGQL
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNGQL + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungql.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungql.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungql.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNGQL generates an M-by-N complex matrix Q with orthonormal columns,
*> which is defined as the last N columns of a product of K elementary
*> reflectors of order M
*>
*> Q = H(k) . . . H(2) H(1)
*>
*> as returned by ZGEQLF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the (n-k+i)-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by ZGEQLF in the last k columns of its array
*> argument A.
*> On exit, the M-by-N matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZGEQLF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= max(1,N).
*> For optimum performance LWORK >= N*NB, where NB is the
*> optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL LQUERY
INTEGER I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
$ NB, NBMIN, NX
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNG2L
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX, MIN
* ..
* .. External Functions ..
INTEGER ILAENV
EXTERNAL ILAENV
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
LQUERY = ( LWORK.EQ.-1 )
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
END IF
*
IF( INFO.EQ.0 ) THEN
IF( N.EQ.0 ) THEN
LWKOPT = 1
ELSE
NB = ILAENV( 1, 'ZUNGQL', ' ', M, N, K, -1 )
LWKOPT = N*NB
END IF
WORK( 1 ) = LWKOPT
*
IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
INFO = -8
END IF
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNGQL', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 ) THEN
RETURN
END IF
*
NBMIN = 2
NX = 0
IWS = N
IF( NB.GT.1 .AND. NB.LT.K ) THEN
*
* Determine when to cross over from blocked to unblocked code.
*
NX = MAX( 0, ILAENV( 3, 'ZUNGQL', ' ', M, N, K, -1 ) )
IF( NX.LT.K ) THEN
*
* Determine if workspace is large enough for blocked code.
*
LDWORK = N
IWS = LDWORK*NB
IF( LWORK.LT.IWS ) THEN
*
* Not enough workspace to use optimal NB: reduce NB and
* determine the minimum value of NB.
*
NB = LWORK / LDWORK
NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQL', ' ', M, N, K, -1 ) )
END IF
END IF
END IF
*
IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
*
* Use blocked code after the first block.
* The last kk columns are handled by the block method.
*
KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
*
* Set A(m-kk+1:m,1:n-kk) to zero.
*
DO 20 J = 1, N - KK
DO 10 I = M - KK + 1, M
A( I, J ) = ZERO
10 CONTINUE
20 CONTINUE
ELSE
KK = 0
END IF
*
* Use unblocked code for the first or only block.
*
CALL ZUNG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
*
IF( KK.GT.0 ) THEN
*
* Use blocked code
*
DO 50 I = K - KK + 1, K, NB
IB = MIN( NB, K-I+1 )
IF( N-K+I.GT.1 ) THEN
*
* Form the triangular factor of the block reflector
* H = H(i+ib-1) . . . H(i+1) H(i)
*
CALL ZLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
$ A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
*
* Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
*
CALL ZLARFB( 'Left', 'No transpose', 'Backward',
$ 'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
$ A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
$ WORK( IB+1 ), LDWORK )
END IF
*
* Apply H to rows 1:m-k+i+ib-1 of current block
*
CALL ZUNG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
$ TAU( I ), WORK, IINFO )
*
* Set rows m-k+i+ib:m of current block to zero
*
DO 40 J = N - K + I, N - K + I + IB - 1
DO 30 L = M - K + I + IB, M
A( L, J ) = ZERO
30 CONTINUE
40 CONTINUE
50 CONTINUE
END IF
*
WORK( 1 ) = IWS
RETURN
*
* End of ZUNGQL
*
END

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*> \brief \b ZUNGQR
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNGQR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungqr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungqr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungqr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNGQR generates an M-by-N complex matrix Q with orthonormal columns,
*> which is defined as the first N columns of a product of K elementary
*> reflectors of order M
*>
*> Q = H(1) H(2) . . . H(k)
*>
*> as returned by ZGEQRF.
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] M
*> \verbatim
*> M is INTEGER
*> The number of rows of the matrix Q. M >= 0.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The number of columns of the matrix Q. M >= N >= 0.
*> \endverbatim
*>
*> \param[in] K
*> \verbatim
*> K is INTEGER
*> The number of elementary reflectors whose product defines the
*> matrix Q. N >= K >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the i-th column must contain the vector which
*> defines the elementary reflector H(i), for i = 1,2,...,k, as
*> returned by ZGEQRF in the first k columns of its array
*> argument A.
*> On exit, the M-by-N matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The first dimension of the array A. LDA >= max(1,M).
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (K)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZGEQRF.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= max(1,N).
*> For optimum performance LWORK >= N*NB, where NB is the
*> optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument has an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
INTEGER INFO, K, LDA, LWORK, M, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO
PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL LQUERY
INTEGER I, IB, IINFO, IWS, J, KI, KK, L, LDWORK,
$ LWKOPT, NB, NBMIN, NX
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNG2R
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX, MIN
* ..
* .. External Functions ..
INTEGER ILAENV
EXTERNAL ILAENV
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
NB = ILAENV( 1, 'ZUNGQR', ' ', M, N, K, -1 )
LWKOPT = MAX( 1, N )*NB
WORK( 1 ) = LWKOPT
LQUERY = ( LWORK.EQ.-1 )
IF( M.LT.0 ) THEN
INFO = -1
ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
INFO = -2
ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
INFO = -3
ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
INFO = -5
ELSE IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
INFO = -8
END IF
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNGQR', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.LE.0 ) THEN
WORK( 1 ) = 1
RETURN
END IF
*
NBMIN = 2
NX = 0
IWS = N
IF( NB.GT.1 .AND. NB.LT.K ) THEN
*
* Determine when to cross over from blocked to unblocked code.
*
NX = MAX( 0, ILAENV( 3, 'ZUNGQR', ' ', M, N, K, -1 ) )
IF( NX.LT.K ) THEN
*
* Determine if workspace is large enough for blocked code.
*
LDWORK = N
IWS = LDWORK*NB
IF( LWORK.LT.IWS ) THEN
*
* Not enough workspace to use optimal NB: reduce NB and
* determine the minimum value of NB.
*
NB = LWORK / LDWORK
NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQR', ' ', M, N, K, -1 ) )
END IF
END IF
END IF
*
IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
*
* Use blocked code after the last block.
* The first kk columns are handled by the block method.
*
KI = ( ( K-NX-1 ) / NB )*NB
KK = MIN( K, KI+NB )
*
* Set A(1:kk,kk+1:n) to zero.
*
DO 20 J = KK + 1, N
DO 10 I = 1, KK
A( I, J ) = ZERO
10 CONTINUE
20 CONTINUE
ELSE
KK = 0
END IF
*
* Use unblocked code for the last or only block.
*
IF( KK.LT.N )
$ CALL ZUNG2R( M-KK, N-KK, K-KK, A( KK+1, KK+1 ), LDA,
$ TAU( KK+1 ), WORK, IINFO )
*
IF( KK.GT.0 ) THEN
*
* Use blocked code
*
DO 50 I = KI + 1, 1, -NB
IB = MIN( NB, K-I+1 )
IF( I+IB.LE.N ) THEN
*
* Form the triangular factor of the block reflector
* H = H(i) H(i+1) . . . H(i+ib-1)
*
CALL ZLARFT( 'Forward', 'Columnwise', M-I+1, IB,
$ A( I, I ), LDA, TAU( I ), WORK, LDWORK )
*
* Apply H to A(i:m,i+ib:n) from the left
*
CALL ZLARFB( 'Left', 'No transpose', 'Forward',
$ 'Columnwise', M-I+1, N-I-IB+1, IB,
$ A( I, I ), LDA, WORK, LDWORK, A( I, I+IB ),
$ LDA, WORK( IB+1 ), LDWORK )
END IF
*
* Apply H to rows i:m of current block
*
CALL ZUNG2R( M-I+1, IB, IB, A( I, I ), LDA, TAU( I ), WORK,
$ IINFO )
*
* Set rows 1:i-1 of current block to zero
*
DO 40 J = I, I + IB - 1
DO 30 L = 1, I - 1
A( L, J ) = ZERO
30 CONTINUE
40 CONTINUE
50 CONTINUE
END IF
*
WORK( 1 ) = IWS
RETURN
*
* End of ZUNGQR
*
END

256
lib/linalg/zungtr.f Normal file
View File

@ -0,0 +1,256 @@
*> \brief \b ZUNGTR
*
* =========== DOCUMENTATION ===========
*
* Online html documentation available at
* http://www.netlib.org/lapack/explore-html/
*
*> \htmlonly
*> Download ZUNGTR + dependencies
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungtr.f">
*> [TGZ]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungtr.f">
*> [ZIP]</a>
*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungtr.f">
*> [TXT]</a>
*> \endhtmlonly
*
* Definition:
* ===========
*
* SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
*
* .. Scalar Arguments ..
* CHARACTER UPLO
* INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
*
*> \par Purpose:
* =============
*>
*> \verbatim
*>
*> ZUNGTR generates a complex unitary matrix Q which is defined as the
*> product of n-1 elementary reflectors of order N, as returned by
*> ZHETRD:
*>
*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
*>
*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
*> \endverbatim
*
* Arguments:
* ==========
*
*> \param[in] UPLO
*> \verbatim
*> UPLO is CHARACTER*1
*> = 'U': Upper triangle of A contains elementary reflectors
*> from ZHETRD;
*> = 'L': Lower triangle of A contains elementary reflectors
*> from ZHETRD.
*> \endverbatim
*>
*> \param[in] N
*> \verbatim
*> N is INTEGER
*> The order of the matrix Q. N >= 0.
*> \endverbatim
*>
*> \param[in,out] A
*> \verbatim
*> A is COMPLEX*16 array, dimension (LDA,N)
*> On entry, the vectors which define the elementary reflectors,
*> as returned by ZHETRD.
*> On exit, the N-by-N unitary matrix Q.
*> \endverbatim
*>
*> \param[in] LDA
*> \verbatim
*> LDA is INTEGER
*> The leading dimension of the array A. LDA >= N.
*> \endverbatim
*>
*> \param[in] TAU
*> \verbatim
*> TAU is COMPLEX*16 array, dimension (N-1)
*> TAU(i) must contain the scalar factor of the elementary
*> reflector H(i), as returned by ZHETRD.
*> \endverbatim
*>
*> \param[out] WORK
*> \verbatim
*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
*> \endverbatim
*>
*> \param[in] LWORK
*> \verbatim
*> LWORK is INTEGER
*> The dimension of the array WORK. LWORK >= N-1.
*> For optimum performance LWORK >= (N-1)*NB, where NB is
*> the optimal blocksize.
*>
*> If LWORK = -1, then a workspace query is assumed; the routine
*> only calculates the optimal size of the WORK array, returns
*> this value as the first entry of the WORK array, and no error
*> message related to LWORK is issued by XERBLA.
*> \endverbatim
*>
*> \param[out] INFO
*> \verbatim
*> INFO is INTEGER
*> = 0: successful exit
*> < 0: if INFO = -i, the i-th argument had an illegal value
*> \endverbatim
*
* Authors:
* ========
*
*> \author Univ. of Tennessee
*> \author Univ. of California Berkeley
*> \author Univ. of Colorado Denver
*> \author NAG Ltd.
*
*> \date November 2011
*
*> \ingroup complex16OTHERcomputational
*
* =====================================================================
SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
*
* -- LAPACK computational routine (version 3.4.0) --
* -- LAPACK is a software package provided by Univ. of Tennessee, --
* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
* November 2011
*
* .. Scalar Arguments ..
CHARACTER UPLO
INTEGER INFO, LDA, LWORK, N
* ..
* .. Array Arguments ..
COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
* ..
*
* =====================================================================
*
* .. Parameters ..
COMPLEX*16 ZERO, ONE
PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ),
$ ONE = ( 1.0D+0, 0.0D+0 ) )
* ..
* .. Local Scalars ..
LOGICAL LQUERY, UPPER
INTEGER I, IINFO, J, LWKOPT, NB
* ..
* .. External Functions ..
LOGICAL LSAME
INTEGER ILAENV
EXTERNAL LSAME, ILAENV
* ..
* .. External Subroutines ..
EXTERNAL XERBLA, ZUNGQL, ZUNGQR
* ..
* .. Intrinsic Functions ..
INTRINSIC MAX
* ..
* .. Executable Statements ..
*
* Test the input arguments
*
INFO = 0
LQUERY = ( LWORK.EQ.-1 )
UPPER = LSAME( UPLO, 'U' )
IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
INFO = -1
ELSE IF( N.LT.0 ) THEN
INFO = -2
ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
INFO = -4
ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
INFO = -7
END IF
*
IF( INFO.EQ.0 ) THEN
IF( UPPER ) THEN
NB = ILAENV( 1, 'ZUNGQL', ' ', N-1, N-1, N-1, -1 )
ELSE
NB = ILAENV( 1, 'ZUNGQR', ' ', N-1, N-1, N-1, -1 )
END IF
LWKOPT = MAX( 1, N-1 )*NB
WORK( 1 ) = LWKOPT
END IF
*
IF( INFO.NE.0 ) THEN
CALL XERBLA( 'ZUNGTR', -INFO )
RETURN
ELSE IF( LQUERY ) THEN
RETURN
END IF
*
* Quick return if possible
*
IF( N.EQ.0 ) THEN
WORK( 1 ) = 1
RETURN
END IF
*
IF( UPPER ) THEN
*
* Q was determined by a call to ZHETRD with UPLO = 'U'
*
* Shift the vectors which define the elementary reflectors one
* column to the left, and set the last row and column of Q to
* those of the unit matrix
*
DO 20 J = 1, N - 1
DO 10 I = 1, J - 1
A( I, J ) = A( I, J+1 )
10 CONTINUE
A( N, J ) = ZERO
20 CONTINUE
DO 30 I = 1, N - 1
A( I, N ) = ZERO
30 CONTINUE
A( N, N ) = ONE
*
* Generate Q(1:n-1,1:n-1)
*
CALL ZUNGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
*
ELSE
*
* Q was determined by a call to ZHETRD with UPLO = 'L'.
*
* Shift the vectors which define the elementary reflectors one
* column to the right, and set the first row and column of Q to
* those of the unit matrix
*
DO 50 J = N, 2, -1
A( 1, J ) = ZERO
DO 40 I = J + 1, N
A( I, J ) = A( I, J-1 )
40 CONTINUE
50 CONTINUE
A( 1, 1 ) = ONE
DO 60 I = 2, N
A( I, 1 ) = ZERO
60 CONTINUE
IF( N.GT.1 ) THEN
*
* Generate Q(2:n,2:n)
*
CALL ZUNGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
$ LWORK, IINFO )
END IF
END IF
WORK( 1 ) = LWKOPT
RETURN
*
* End of ZUNGTR
*
END

109
potentials/BN.extep Normal file
View File

@ -0,0 +1,109 @@
# DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017)
# B and N mixture, parameterized for ExTeP potential
# ExTeP parameters for various elements and mixtures
# multiple entries can be added to this file, LAMMPS reads the ones it needs
# these entries are in LAMMPS "metal" units:
# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
# other quantities are unitless
# format of a single entry (one or more lines):
#I J K m, gamma*, lambda3, c, d, h, n, gamma, lambda2, B, R, D, lambda1, A
B B B 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
N N N 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
B B N 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
N N B 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
B N B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
B N N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
N B B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
N B N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
#
# 1.9925 Bicubic Splines Parameters
#
# F_corr [ B, B]
#
#t1 t2 i j val dx dy dxy
B B 0 0 0.0000 0.0000 0.0000 0.0000
B B 0 1 0.0054 0.0000 0.0000 0.0000
B B 0 2 0.0182 0.0000 0.0000 0.0000
B B 0 3 -0.0034 0.0000 0.0000 0.0000
B B 0 4 -0.0034 0.0000 0.0000 0.0000
B B 1 0 0.0054 0.0000 0.0000 0.0000
B B 1 1 0.0100 0.0000 0.0000 0.0000
B B 1 2 0.0062 0.0000 0.0000 0.0000
B B 1 3 0.0154 0.0000 0.0000 0.0000
B B 1 4 0.0154 0.0000 0.0000 0.0000
B B 2 0 0.0182 0.0000 0.0000 0.0000
B B 2 1 0.0062 0.0000 0.0000 0.0000
B B 2 2 0.0154 0.0000 0.0000 0.0000
B B 2 3 -0.0390 0.0000 -0.0727 0.0000
B B 2 4 -0.0390 0.0000 -0.0727 0.0000
B B 3 0 -0.0034 0.0000 0.0000 0.0000
B B 3 1 0.0154 0.0000 0.0000 0.0000
B B 3 2 -0.0390 -0.0727 0.0000 0.0000
B B 3 3 -0.1300 0.0000 0.0000 0.0000
B B 3 4 -0.1300 0.0000 0.0000 0.0000
B B 4 0 -0.0034 0.0000 0.0000 0.0000
B B 4 1 0.0154 0.0000 0.0000 0.0000
B B 4 2 -0.0390 -0.0727 0.0000 0.0000
B B 4 3 -0.1300 0.0000 0.0000 0.0000
B B 4 4 -0.1300 0.0000 0.0000 0.0000
#
# F_corr [ B, N]
#
#t1 t2 i j val dx dy dxy
B N 0 0 0.0170 0.0000 0.0000 0.0000
B N 0 1 0.0078 0.0000 0.0000 0.0000
B N 0 2 0.0000 0.0000 0.0000 0.0000
B N 0 3 -0.0860 0.0000 0.0000 0.0000
B N 0 4 -0.0860 0.0000 0.0000 0.0000
B N 1 0 -0.0090 0.0000 0.0000 0.0000
B N 1 1 0.0090 0.0000 0.0000 0.0000
B N 1 2 -0.0068 0.0000 -0.0214 0.0000
B N 1 3 -0.0338 0.0000 0.0388 0.0000
B N 1 4 -0.0338 0.0000 0.0388 0.0000
B N 2 0 0.0000 0.0000 0.0000 0.0000
B N 2 1 -0.0198 0.0000 0.0000 0.0000
B N 2 2 0.0000 0.0000 0.0000 0.0000
B N 2 3 -0.0084 0.0000 0.0169 0.0000
B N 2 4 -0.0084 0.0000 0.0169 0.0000
B N 3 0 -0.0750 0.0000 0.0000 0.0000
B N 3 1 -0.0168 0.0306 0.0000 0.0000
B N 3 2 -0.0138 0.0084 0.0000 0.0000
B N 3 3 0.0000 0.0000 0.0000 0.0000
B N 3 4 0.0000 0.0000 0.0000 0.0000
B N 4 0 -0.0750 0.0000 0.0000 0.0000
B N 4 1 -0.0168 0.0306 0.0000 0.0000
B N 4 2 -0.0138 0.0084 0.0000 0.0000
B N 4 3 0.0000 0.0000 0.0000 0.0000
B N 4 4 0.0000 0.0000 0.0000 0.0000
#
# F_corr [ N, N]
#
#t1 t2 i j val dx dy dxy
N N 0 0 0.0000 0.0000 0.0000 0.0000
N N 0 1 -0.0282 0.0000 0.0000 0.0000
N N 0 2 -0.0018 0.0000 0.0000 0.0000
N N 0 3 -0.0004 0.0000 0.0000 0.0000
N N 0 4 -0.0004 0.0000 0.0000 0.0000
N N 1 0 -0.0282 0.0000 0.0000 0.0000
N N 1 1 0.0200 0.0000 0.0000 0.0000
N N 1 2 0.0180 0.0162 -0.0027 0.0000
N N 1 3 0.0146 0.0000 0.0000 0.0000
N N 1 4 0.0146 0.0000 0.0000 0.0000
N N 2 0 -0.0018 0.0000 0.0000 0.0000
N N 2 1 0.0180 -0.0027 0.0162 0.0000
N N 2 2 0.0306 0.0000 0.0000 0.0000
N N 2 3 0.0060 0.0000 -0.0073 0.0000
N N 2 4 0.0060 0.0000 -0.0073 0.0000
N N 3 0 -0.0004 0.0000 0.0000 0.0000
N N 3 1 0.0146 0.0000 0.0000 0.0000
N N 3 2 0.0060 -0.0073 0.0000 0.0000
N N 3 3 0.0000 0.0000 0.0000 0.0000
N N 3 4 0.0000 0.0000 0.0000 0.0000
N N 4 0 -0.0004 0.0000 0.0000 0.0000
N N 4 1 0.0146 0.0000 0.0000 0.0000
N N 4 2 0.0060 -0.0073 0.0000 0.0000
N N 4 3 0.0000 0.0000 0.0000 0.0000
N N 4 4 0.0000 0.0000 0.0000 0.0000

26
python/lammps.py
View File

@ -603,6 +603,30 @@ class Atom2D(Atom):
self.lmp.eval("fy[%d]" % self.index)) self.lmp.eval("fy[%d]" % self.index))
class variable_set:
def __init__(self, name, variable_dict):
self._name = name
array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
for key, value in variable_dict.items():
m = array_pattern.match(key)
if m:
g = m.groupdict()
varname = g['arr']
idx = int(g['index'])
if varname not in self.__dict__:
self.__dict__[varname] = {}
self.__dict__[varname][idx] = value
else:
self.__dict__[key] = value
def __str__(self):
return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
def __repr__(self):
return self.__str__()
def get_thermo_data(output): def get_thermo_data(output):
""" traverse output of runs and extract thermo data columns """ """ traverse output of runs and extract thermo data columns """
if isinstance(output, str): if isinstance(output, str):
@ -630,7 +654,7 @@ def get_thermo_data(output):
elif line.startswith("Loop time of "): elif line.startswith("Loop time of "):
in_run = False in_run = False
columns = None columns = None
thermo_data = namedtuple('ThermoData', list(current_run.keys()))(*list(current_run.values())) thermo_data = variable_set('ThermoData', current_run)
r = {'thermo' : thermo_data } r = {'thermo' : thermo_data }
runs.append(namedtuple('Run', list(r.keys()))(*list(r.values()))) runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
elif in_run and len(columns) > 0: elif in_run and len(columns) > 0:

7
src/.gitignore vendored
View File

@ -25,6 +25,7 @@
/kokkos.h /kokkos.h
/kokkos_type.h /kokkos_type.h
/kokkos_few.h /kokkos_few.h
/kokkos_base.h
/manifold*.cpp /manifold*.cpp
/manifold*.h /manifold*.h
@ -1083,10 +1084,16 @@
/pair_born_coul_long_cs.h /pair_born_coul_long_cs.h
/pair_born_coul_dsf_cs.cpp /pair_born_coul_dsf_cs.cpp
/pair_born_coul_dsf_cs.h /pair_born_coul_dsf_cs.h
/pair_born_coul_wolf_cs.cpp
/pair_born_coul_wolf_cs.h
/pair_buck_coul_long_cs.cpp /pair_buck_coul_long_cs.cpp
/pair_buck_coul_long_cs.h /pair_buck_coul_long_cs.h
/pair_coul_long_cs.cpp /pair_coul_long_cs.cpp
/pair_coul_long_cs.h /pair_coul_long_cs.h
/pair_coul_wolf_cs.cpp
/pair_coul_wolf_cs.h
/pair_extep.cpp
/pair_extep.h
/pair_lj_cut_thole_long.cpp /pair_lj_cut_thole_long.cpp
/pair_lj_cut_thole_long.h /pair_lj_cut_thole_long.h
/pair_plum_hb.cpp /pair_plum_hb.cpp

1
src/GPU/pair_eam_alloy_gpu.cpp
View File

@ -28,6 +28,7 @@
#include "error.h" #include "error.h"
#include "neigh_request.h" #include "neigh_request.h"
#include "gpu_extra.h" #include "gpu_extra.h"
#include "domain.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;

1
src/GPU/pair_eam_fs_gpu.cpp
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@ -28,6 +28,7 @@
#include "error.h" #include "error.h"
#include "neigh_request.h" #include "neigh_request.h"
#include "gpu_extra.h" #include "gpu_extra.h"
#include "domain.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;

2
src/GPU/pair_gauss_gpu.cpp
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@ -43,7 +43,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
double **b, double **offset, double *special_lj, const int nlocal, double **b, double **offset, double *special_lj, const int nlocal,
const int nall, const int max_nbors, const int maxspecial, const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen); const double cell_size, int &gpu_mode, FILE *screen);
int gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a, void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
double **b, double **offset); double **b, double **offset);
void gauss_gpu_clear(); void gauss_gpu_clear();
int ** gauss_gpu_compute_n(const int ago, const int inum, int ** gauss_gpu_compute_n(const int ago, const int inum,

2
src/GPU/pair_lj_cut_coul_long_gpu.cpp
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@ -56,7 +56,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_cut_ljsq, double host_cut_coulsq, double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e, double *host_special_coul, const double qqrd2e,
const double g_ewald); const double g_ewald);
int ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4, double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **host_lj_cutsq); double **offset, double **host_lj_cutsq);
void ljcl_gpu_clear(); void ljcl_gpu_clear();

2
src/GPU/pair_lj_cut_gpu.cpp
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@ -45,7 +45,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const int nall, const int max_nbors, const int maxspecial, const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen); const double cell_size, int &gpu_mode, FILE *screen);
int ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4, double **host_lj2, double **host_lj3, double **host_lj4,
double **offset); double **offset);

2
src/GPU/pair_lj_expand_gpu.cpp
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@ -45,7 +45,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode, const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen); FILE *screen);
int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1, void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4, double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **shift); double **offset, double **shift);
void lje_gpu_clear(); void lje_gpu_clear();

1
src/GRANULAR/fix_wall_gran.cpp
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@ -30,6 +30,7 @@
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "neighbor.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;

2
src/GRANULAR/fix_wall_gran_region.cpp
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@ -30,6 +30,8 @@
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "error.h"
#include "comm.h"
#include "neighbor.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace FixConst; using namespace FixConst;

21
src/KOKKOS/Install.sh
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@ -28,8 +28,20 @@ action () {
# force rebuild of files with LMP_KOKKOS switch # force rebuild of files with LMP_KOKKOS switch
touch ../accelerator_kokkos.h KOKKOS_INSTALLED=0
touch ../memory.h if (test -e ../Makefile.package) then
KOKKOS_INSTALLED=`grep DLMP_KOKKOS ../Makefile.package | wc -l`
fi
if (test $mode = 1) then
if (test $KOKKOS_INSTALLED = 0) then
touch ../accelerator_kokkos.h
fi
elif (test $mode = 0) then
if (test $KOKKOS_INSTALLED = 1) then
touch ../accelerator_kokkos.h
fi
fi
# list of files with optional dependcies # list of files with optional dependcies
@ -125,8 +137,9 @@ action improper_harmonic_kokkos.cpp improper_harmonic.cpp
action improper_harmonic_kokkos.h improper_harmonic.h action improper_harmonic_kokkos.h improper_harmonic.h
action kokkos.cpp action kokkos.cpp
action kokkos.h action kokkos.h
action kokkos_type.h action kokkos_base.h
action kokkos_few.h action kokkos_few.h
action kokkos_type.h
action memory_kokkos.h action memory_kokkos.h
action modify_kokkos.cpp action modify_kokkos.cpp
action modify_kokkos.h action modify_kokkos.h
@ -229,6 +242,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
action pair_yukawa_kokkos.cpp
action pair_yukawa_kokkos.h
action pppm_kokkos.cpp pppm.cpp action pppm_kokkos.cpp pppm.cpp
action pppm_kokkos.h pppm.h action pppm_kokkos.h pppm.h
action rand_pool_wrap_kokkos.cpp action rand_pool_wrap_kokkos.cpp

14
src/KOKKOS/angle_charmm_kokkos.cpp
View File

@ -24,7 +24,7 @@
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "atom_masks.h" #include "atom_masks.h"
@ -51,8 +51,8 @@ template<class DeviceType>
AngleCharmmKokkos<DeviceType>::~AngleCharmmKokkos() AngleCharmmKokkos<DeviceType>::~AngleCharmmKokkos()
{ {
if (!copymode) { if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
} }
} }
@ -71,15 +71,15 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) { if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor //if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom"); memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>(); d_eatom = k_eatom.template view<DeviceType>();
//} //}
} }
if (vflag_atom) { if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor //if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom"); memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>(); d_vatom = k_vatom.template view<DeviceType>();
//} //}
} }

14
src/KOKKOS/angle_class2_kokkos.cpp
View File

@ -24,7 +24,7 @@
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "atom_masks.h" #include "atom_masks.h"
@ -51,8 +51,8 @@ template<class DeviceType>
AngleClass2Kokkos<DeviceType>::~AngleClass2Kokkos() AngleClass2Kokkos<DeviceType>::~AngleClass2Kokkos()
{ {
if (!copymode) { if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
} }
} }
@ -70,13 +70,13 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary // reallocate per-atom arrays if necessary
if (eflag_atom) { if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom"); memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
d_eatom = k_eatom.template view<DeviceType>(); d_eatom = k_eatom.template view<DeviceType>();
} }
if (vflag_atom) { if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom"); memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
d_vatom = k_vatom.template view<DeviceType>(); d_vatom = k_vatom.template view<DeviceType>();
} }

14
src/KOKKOS/angle_harmonic_kokkos.cpp
View File

@ -24,7 +24,7 @@
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "atom_masks.h" #include "atom_masks.h"
@ -51,8 +51,8 @@ template<class DeviceType>
AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos() AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
{ {
if (!copymode) { if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
} }
} }
@ -70,13 +70,13 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary // reallocate per-atom arrays if necessary
if (eflag_atom) { if (eflag_atom) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom"); memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
d_eatom = k_eatom.template view<DeviceType>(); d_eatom = k_eatom.template view<DeviceType>();
} }
if (vflag_atom) { if (vflag_atom) {
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom"); memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
d_vatom = k_vatom.template view<DeviceType>(); d_vatom = k_vatom.template view<DeviceType>();
} }

134
src/KOKKOS/atom_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "update.h" #include "update.h"
#include "domain.h" #include "domain.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "kokkos.h" #include "kokkos.h"
@ -33,59 +33,59 @@ AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp) {}
AtomKokkos::~AtomKokkos() AtomKokkos::~AtomKokkos()
{ {
memory->destroy_kokkos(k_tag, tag); memoryKK->destroy_kokkos(k_tag, tag);
memory->destroy_kokkos(k_mask, mask); memoryKK->destroy_kokkos(k_mask, mask);
memory->destroy_kokkos(k_type, type); memoryKK->destroy_kokkos(k_type, type);
memory->destroy_kokkos(k_image, image); memoryKK->destroy_kokkos(k_image, image);
memory->destroy_kokkos(k_molecule, molecule); memoryKK->destroy_kokkos(k_molecule, molecule);
memory->destroy_kokkos(k_x, x); memoryKK->destroy_kokkos(k_x, x);
memory->destroy_kokkos(k_v, v); memoryKK->destroy_kokkos(k_v, v);
memory->destroy_kokkos(k_f, f); memoryKK->destroy_kokkos(k_f, f);
memory->destroy_kokkos(k_mass, mass); memoryKK->destroy_kokkos(k_mass, mass);
memory->destroy_kokkos(k_q, q); memoryKK->destroy_kokkos(k_q, q);
memory->destroy_kokkos(k_radius, radius); memoryKK->destroy_kokkos(k_radius, radius);
memory->destroy_kokkos(k_rmass, rmass); memoryKK->destroy_kokkos(k_rmass, rmass);
memory->destroy_kokkos(k_omega, omega); memoryKK->destroy_kokkos(k_omega, omega);
memory->destroy_kokkos(k_angmom, angmom); memoryKK->destroy_kokkos(k_angmom, angmom);
memory->destroy_kokkos(k_torque, torque); memoryKK->destroy_kokkos(k_torque, torque);
memory->destroy_kokkos(k_nspecial, nspecial); memoryKK->destroy_kokkos(k_nspecial, nspecial);
memory->destroy_kokkos(k_special, special); memoryKK->destroy_kokkos(k_special, special);
memory->destroy_kokkos(k_num_bond, num_bond); memoryKK->destroy_kokkos(k_num_bond, num_bond);
memory->destroy_kokkos(k_bond_type, bond_type); memoryKK->destroy_kokkos(k_bond_type, bond_type);
memory->destroy_kokkos(k_bond_atom, bond_atom); memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
memory->destroy_kokkos(k_num_angle, num_angle); memoryKK->destroy_kokkos(k_num_angle, num_angle);
memory->destroy_kokkos(k_angle_type, angle_type); memoryKK->destroy_kokkos(k_angle_type, angle_type);
memory->destroy_kokkos(k_angle_atom1, angle_atom1); memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
memory->destroy_kokkos(k_angle_atom2, angle_atom2); memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
memory->destroy_kokkos(k_angle_atom3, angle_atom3); memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
memory->destroy_kokkos(k_num_dihedral, num_dihedral); memoryKK->destroy_kokkos(k_num_dihedral, num_dihedral);
memory->destroy_kokkos(k_dihedral_type, dihedral_type); memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1); memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2); memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3); memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4); memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
memory->destroy_kokkos(k_num_improper, num_improper); memoryKK->destroy_kokkos(k_num_improper, num_improper);
memory->destroy_kokkos(k_improper_type, improper_type); memoryKK->destroy_kokkos(k_improper_type, improper_type);
memory->destroy_kokkos(k_improper_atom1, improper_atom1); memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
memory->destroy_kokkos(k_improper_atom2, improper_atom2); memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
memory->destroy_kokkos(k_improper_atom3, improper_atom3); memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
memory->destroy_kokkos(k_improper_atom4, improper_atom4); memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
// USER-DPD package // USER-DPD package
memory->destroy_kokkos(k_uCond,uCond); memoryKK->destroy_kokkos(k_uCond,uCond);
memory->destroy_kokkos(k_uMech,uMech); memoryKK->destroy_kokkos(k_uMech,uMech);
memory->destroy_kokkos(k_uChem,uChem); memoryKK->destroy_kokkos(k_uChem,uChem);
memory->destroy_kokkos(k_uCG,uCG); memoryKK->destroy_kokkos(k_uCG,uCG);
memory->destroy_kokkos(k_uCGnew,uCGnew); memoryKK->destroy_kokkos(k_uCGnew,uCGnew);
memory->destroy_kokkos(k_rho,rho); memoryKK->destroy_kokkos(k_rho,rho);
memory->destroy_kokkos(k_dpdTheta,dpdTheta); memoryKK->destroy_kokkos(k_dpdTheta,dpdTheta);
memory->destroy_kokkos(k_duChem,duChem); memoryKK->destroy_kokkos(k_duChem,duChem);
memory->destroy_kokkos(k_dvector,dvector); memoryKK->destroy_kokkos(k_dvector,dvector);
dvector = NULL; dvector = NULL;
} }
@ -232,10 +232,10 @@ void AtomKokkos::sort()
void AtomKokkos::grow(unsigned int mask){ void AtomKokkos::grow(unsigned int mask){
if (mask & SPECIAL_MASK){ if (mask & SPECIAL_MASK){
memory->destroy_kokkos(k_special, special); memoryKK->destroy_kokkos(k_special, special);
sync(Device, mask); sync(Device, mask);
modified(Device, mask); modified(Device, mask);
memory->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special"); memoryKK->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");
avec->grow_reset(); avec->grow_reset();
sync(Host, mask); sync(Host, mask);
} }
@ -270,7 +270,7 @@ int AtomKokkos::add_custom(const char *name, int flag)
int n = strlen(name) + 1; int n = strlen(name) + 1;
dname[index] = new char[n]; dname[index] = new char[n];
strcpy(dname[index],name); strcpy(dname[index],name);
memory->grow_kokkos(k_dvector,dvector,ndvector,nmax, memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
"atom:dvector"); "atom:dvector");
} }
@ -291,7 +291,7 @@ void AtomKokkos::remove_custom(int flag, int index)
delete [] iname[index]; delete [] iname[index];
iname[index] = NULL; iname[index] = NULL;
} else { } else {
//memory->destroy_kokkos(dvector); //memoryKK->destroy_kokkos(dvector);
dvector[index] = NULL; dvector[index] = NULL;
delete [] dname[index]; delete [] dname[index];
dname[index] = NULL; dname[index] = NULL;
@ -302,25 +302,25 @@ void AtomKokkos::remove_custom(int flag, int index)
void AtomKokkos::deallocate_topology() void AtomKokkos::deallocate_topology()
{ {
memory->destroy_kokkos(k_bond_type, bond_type); memoryKK->destroy_kokkos(k_bond_type, bond_type);
memory->destroy_kokkos(k_bond_atom, bond_atom); memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
memory->destroy_kokkos(k_angle_type, angle_type); memoryKK->destroy_kokkos(k_angle_type, angle_type);
memory->destroy_kokkos(k_angle_atom1, angle_atom1); memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
memory->destroy_kokkos(k_angle_atom2, angle_atom2); memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
memory->destroy_kokkos(k_angle_atom3, angle_atom3); memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
memory->destroy_kokkos(k_dihedral_type, dihedral_type); memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1); memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2); memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3); memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4); memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
memory->destroy_kokkos(k_improper_type, improper_type); memoryKK->destroy_kokkos(k_improper_type, improper_type);
memory->destroy_kokkos(k_improper_atom1, improper_atom1); memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
memory->destroy_kokkos(k_improper_atom2, improper_atom2); memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
memory->destroy_kokkos(k_improper_atom3, improper_atom3); memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
memory->destroy_kokkos(k_improper_atom4, improper_atom4); memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

38
src/KOKKOS/atom_vec_angle_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -68,33 +68,33 @@ void AtomVecAngleKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule"); memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial"); memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial, memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special"); "atom:special");
memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond"); memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type"); "atom:bond_type");
memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom"); "atom:bond_atom");
memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle"); memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type"); "atom:angle_type");
memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1"); "atom:angle_atom1");
memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2"); "atom:angle_atom2");
memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3"); "atom:angle_atom3");
grow_reset(); grow_reset();

16
src/KOKKOS/atom_vec_atomic_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -64,14 +64,14 @@ void AtomVecAtomicKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
grow_reset(); grow_reset();
sync(Host,ALL_MASK); sync(Host,ALL_MASK);

28
src/KOKKOS/atom_vec_bond_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -65,21 +65,21 @@ void AtomVecBondKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule"); memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial"); memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special"); memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond"); memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type"); memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom"); memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
grow_reset(); grow_reset();
sync(Host,ALL_MASK); sync(Host,ALL_MASK);

18
src/KOKKOS/atom_vec_charge_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -67,16 +67,16 @@ void AtomVecChargeKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q"); memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
grow_reset(); grow_reset();
sync(Host,ALL_MASK); sync(Host,ALL_MASK);

32
src/KOKKOS/atom_vec_dpd_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -67,24 +67,24 @@ void AtomVecDPDKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho"); memoryKK->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho");
memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta"); memoryKK->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta");
memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond"); memoryKK->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond");
memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech"); memoryKK->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech");
memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem"); memoryKK->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem");
memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG"); memoryKK->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG");
memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew"); memoryKK->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew");
memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem"); memoryKK->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem");
if (atom->nextra_grow) if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++) for (int iextra = 0; iextra < atom->nextra_grow; iextra++)

64
src/KOKKOS/atom_vec_full_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -67,59 +67,59 @@ void AtomVecFullKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q"); memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule"); memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial"); memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial, memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special"); "atom:special");
memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond"); memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type"); "atom:bond_type");
memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom"); "atom:bond_atom");
memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle"); memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type"); "atom:angle_type");
memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1"); "atom:angle_atom1");
memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2"); "atom:angle_atom2");
memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3"); "atom:angle_atom3");
memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral"); memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_type"); atomKK->dihedral_per_atom,"atom:dihedral_type");
memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom1"); atomKK->dihedral_per_atom,"atom:dihedral_atom1");
memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom2"); atomKK->dihedral_per_atom,"atom:dihedral_atom2");
memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom3"); atomKK->dihedral_per_atom,"atom:dihedral_atom3");
memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom4"); atomKK->dihedral_per_atom,"atom:dihedral_atom4");
memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper"); memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax, memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
atomKK->improper_per_atom,"atom:improper_type"); atomKK->improper_per_atom,"atom:improper_type");
memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
atomKK->improper_per_atom,"atom:improper_atom1"); atomKK->improper_per_atom,"atom:improper_atom1");
memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
atomKK->improper_per_atom,"atom:improper_atom2"); atomKK->improper_per_atom,"atom:improper_atom2");
memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
atomKK->improper_per_atom,"atom:improper_atom3"); atomKK->improper_per_atom,"atom:improper_atom3");
memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
atomKK->improper_per_atom,"atom:improper_atom4"); atomKK->improper_per_atom,"atom:improper_atom4");
grow_reset(); grow_reset();

2
src/KOKKOS/atom_vec_hybrid_kokkos.cpp
View File

@ -18,7 +18,7 @@
#include "domain.h" #include "domain.h"
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "atom_masks.h" #include "atom_masks.h"

62
src/KOKKOS/atom_vec_molecular_kokkos.cpp
View File

@ -19,7 +19,7 @@
#include "modify.h" #include "modify.h"
#include "fix.h" #include "fix.h"
#include "atom_masks.h" #include "atom_masks.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -67,57 +67,57 @@ void AtomVecMolecularKokkos::grow(int n)
sync(Device,ALL_MASK); sync(Device,ALL_MASK);
modified(Device,ALL_MASK); modified(Device,ALL_MASK);
memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag"); memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type"); memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask"); memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image"); memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x"); memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v"); memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f"); memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule"); memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial"); memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial, memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special"); "atom:special");
memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond"); memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type"); "atom:bond_type");
memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom, memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom"); "atom:bond_atom");
memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle"); memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type"); "atom:angle_type");
memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1"); "atom:angle_atom1");
memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2"); "atom:angle_atom2");
memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom, memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3"); "atom:angle_atom3");
memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral"); memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_type"); atomKK->dihedral_per_atom,"atom:dihedral_type");
memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom1"); atomKK->dihedral_per_atom,"atom:dihedral_atom1");
memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom2"); atomKK->dihedral_per_atom,"atom:dihedral_atom2");
memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom3"); atomKK->dihedral_per_atom,"atom:dihedral_atom3");
memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax, memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom4"); atomKK->dihedral_per_atom,"atom:dihedral_atom4");
memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper"); memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax, memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
atomKK->improper_per_atom,"atom:improper_type"); atomKK->improper_per_atom,"atom:improper_type");
memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
atomKK->improper_per_atom,"atom:improper_atom1"); atomKK->improper_per_atom,"atom:improper_atom1");
memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
atomKK->improper_per_atom,"atom:improper_atom2"); atomKK->improper_per_atom,"atom:improper_atom2");
memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
atomKK->improper_per_atom,"atom:improper_atom3"); atomKK->improper_per_atom,"atom:improper_atom3");
memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax, memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
atomKK->improper_per_atom,"atom:improper_atom4"); atomKK->improper_per_atom,"atom:improper_atom4");
grow_reset(); grow_reset();

14
src/KOKKOS/bond_class2_kokkos.cpp
View File

@ -23,7 +23,7 @@
#include "domain.h" #include "domain.h"
#include "comm.h" #include "comm.h"
#include "force.h" #include "force.h"
#include "memory.h" #include "memory_kokkos.h"
#include "error.h" #include "error.h"
#include "atom_masks.h" #include "atom_masks.h"
@ -47,8 +47,8 @@ template<class DeviceType>
BondClass2Kokkos<DeviceType>::~BondClass2Kokkos() BondClass2Kokkos<DeviceType>::~BondClass2Kokkos()
{ {
if (!copymode) { if (!copymode) {
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
} }
} }
@ -67,15 +67,15 @@ void BondClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) { if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor //if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_eatom,eatom); memoryKK->destroy_kokkos(k_eatom,eatom);
memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom"); memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>(); d_eatom = k_eatom.template view<DeviceType>();
//} //}
} }
if (vflag_atom) { if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor //if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
memory->destroy_kokkos(k_vatom,vatom); memoryKK->destroy_kokkos(k_vatom,vatom);
memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom"); memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>(); d_vatom = k_vatom.template view<DeviceType>();
//} //}
} }

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