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Further control over the output of orbital magnetic moments 

For spin-orbit calculations, the orbital magnetic moments are only
printed if the flag WriteOrbMom is set to .true..
Routine 'moments' has been slimmed down to remove the spin part,
already done in 'mulliken', and the actual magnetic moments and not the
angular momenta are printed.

If MullikenInScf is .true., the information is printed at each scf step.
This commit is contained in:
Alberto Garcia 2018-04-17 15:28:13 +02:00
parent 706497917c b0d4c763ec
commit 43de3ffe86
7 changed files with 42 additions and 88 deletions
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9
Docs/siesta.tex
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@ -3851,7 +3851,7 @@ regardless of whether on--site or off--site approximation is employed:
%
\item By means of Mulliken analysis, after the selfconsistent
procedure, local spin and orbital moments can be calculated by means
of the flag \fdf{WriteOrbMom} (on--site SO).
of the flags \fdf{WriteMullikenPop} and \fdf{WriteOrbMom}.
%
\end{itemize}
@ -3890,12 +3890,15 @@ could be coumbersome, however
\begin{fdflogicalF}{WriteOrbMom}
(Only for the on--site SO) If \fdftrue, a table is provided in the
main output file, which includes an estimation of the vector spin
and orbital magnetic moments, in units of the Bohr magneton, projected
includes an estimation of the vector orbital magnetic
moments, in units of the Bohr magneton, projected
onto each orbital and also onto each atom. The estimation for the
orbital moments is based on a two-center approximation, and makes use
of the Mulliken population analysis.
If \fdf{MullikenInScf} is \fdftrue, this information is printed at
every scf step.
\end{fdflogicalF}
For the off--site SO approximation some mandatory flags have to set

14
Src/mixer.F
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@ -15,7 +15,7 @@
use precision, only: dp
use siesta_options, only: mixH, mix_scf_first
use siesta_options, only: mullipop, muldeb
use siesta_options, only: mullipop, muldeb, orbmoms
! Spin mixing options
use m_mixing_scf, only: MIX_SPIN_ALL, MIX_SPIN_SPINOR
use m_mixing_scf, only: MIX_SPIN_SUM, MIX_SPIN_SUM_DIFF
@ -186,14 +186,10 @@
! entirely correct. It should be moved to the top,
! or done somewhere else.
if (muldeb .and. (.not. MixH)) then
if (IONode)
& write (6,"(/a)")
& 'siesta: Mulliken populations after mixing'
if ( spin%SO .and. .not.spin%SO_offsite ) then
! BUG: Dscf is truncated (1..4) instead of being correctly hermitified
! Kept just for the "orbital moment" output
call moments( mullipop, na_u, no_u, maxnh, numh, listhptr,
if (muldeb .and. (.not. MixH) ) then
if (IONode) write (6,"(/a)") 'Using DM after mixing:'
if ( spin%SO .and. orbmoms) then
call moments( 1, na_u, no_u, maxnh, numh, listhptr,
. listh, S, Dscf, isa, lasto, iaorb, iphorb,
. indxuo )
endif

92
Src/moments.F
View File

@ -9,7 +9,7 @@
. listhptr,listh,s,dm,isa,lasto,iaorb,
. iphorb, indxuo)
C ********************************************************************
C Subroutine to calculate spin and orbital moments on atoms.
C Subroutine to calculate orbital moments on atoms.
C The density matrix (d.m.) and overlap matrix are passed in sparse form
C (both with the same sparse structure)
C There is no output. The populations are printed to the output.
@ -36,6 +36,7 @@ C integer indxuo(*) : Index of equivalent unit-cell orbital
C ************************* OUTPUT *************************************
C No output. The results are printed to standard output
! Written by Jaime Ferrer (February 2009).
! Retain only the orbital angular moments (Alberto Garcia, April 2018)
C **********************************************************************
C
!
@ -121,18 +122,15 @@ C
#ifdef MPI
integer MPIerror, mpistatus(MPI_STATUS_SIZE)
real(dp), dimension(7) :: qb, pb
real(dp), dimension(3) :: qb, pb
character(len=200) :: mpibuff
#endif
integer i, ioa, ia, in, io, is, ind, ns, ispec, config,
. jo, jo_u, joa, ja, lj, mj, zj, iNode
real(dp) :: L(3)
real(dp) s_atm(4), l_atm(3), s_sqr, l_sqr, svec(3), lvec(3),
. s_tot(4), l_tot(3), qtot
real(dp), dimension(:,:), allocatable :: l_orb, s_orb
real(dp) l_atm(3), l_sqr, lvec(3), l_tot(3)
real(dp), dimension(:,:), allocatable :: l_orb
character sym_label*7, atm_label*20
@ -159,8 +157,6 @@ C iopt = 0 implies no analysis
C Allocate local memory
allocate(l_orb(3,no_l))
call memory('A','D',no_l*3,'moments')
allocate(s_orb(4,no_l))
call memory('A','D',no_l*4,'moments')
ns=0
do i = 1,natoms
@ -171,21 +167,12 @@ C Compute Orbital and Spin moments by orbitals.........
if (ionode) then
write(6,*)
write(6,"(a)")
. 'moments: Atomic and Orbital Populations and Magnetic Moments:'
. 'moments: Magnetic moments from orbital angular momenta:'
endif
l_orb(:,:) = 0.d0
s_orb(:,:) = 0.d0
C --- accummulate orbital and spin moments in each orbital:
do io = 1,no_l
do in = 1,numh(io)
ind = listhptr(io)+in
jo = listh(ind)
s_orb(1:4,io) = s_orb(1:4,io) + s(ind)*dm(ind,1:4)
enddo
enddo
do io = 1,no_l
call LocalToGlobalOrb(io,Node,Nodes,io_u)
ia = iaorb(io_u)
@ -218,7 +205,6 @@ C --- accummulate orbital and spin moments in each orbital:
C .... printout in a loop over species, and atoms in species
s_tot(:) = 0.0_dp
l_tot(:) = 0.0_dp
do ispec=1,ns
@ -227,44 +213,35 @@ C .... printout in a loop over species, and atoms in species
if (ionode) then
write(6,'(/2a)')'Species: ', atm_label
write(6,'(/,a4,a7,8x,a9,2x,a13,3x,a17,4x,a12,a18,/,100("-"))')
. 'Atom', 'Orb', 'Charge', 'sqrt(<S>^2)',
. '<(Sx,Sy,Sz)>', 'sqrt(<L>^2)', '<(Lx,Ly,Lz)>'
write(6,'(/,a4,a7,8x,a12,a18,/,100("-"))')
. 'Atom', 'Orb', 'sqrt(<L>^2)', '<(Lx,Ly,Lz)>'
endif
do ia = 1,natoms
if (isa(ia) /= ispec) CYCLE
do iNode = 0, Nodes-1
if (iNode .ne. Node) CYCLE
s_atm(:) = 0.0_dp
l_atm(:) = 0.0_dp
do io = lasto(ia-1)+1,lasto(ia)
call GlobalToLocalOrb(io,Node,Nodes,io_l)
if (io_l .gt. 0) then
s_atm(1:4) = s_atm(1:4) + s_orb(1:4,io_l)
s_tot(1:4) = s_tot(1:4) + s_orb(1:4,io_l)
l_atm(1:3) = l_atm(1:3) + l_orb(1:3,io_l)
l_tot(1:3) = l_tot(1:3) + l_orb(1:3,io_l)
sym_label=symfio(ispec,iphorb(io))
config=cnfigfio(ispec,iphorb(io))
svec(1) = s_orb(3,io_l)*2
svec(2) = s_orb(4,io_l)*2
svec(3) = s_orb(1,io_l) - s_orb(2,io_l)
lvec(1) = l_orb(1,io_l)
lvec(2) = l_orb(2,io_l)
lvec(3) = l_orb(3,io_l)
qtot = s_orb(1,io_l) + s_orb(2,io_l)
l_sqr = sqrt(lvec(1)**2+lvec(2)**2+lvec(3)**2)
if (ionode) then
write(6,
. '(i4,i5,2x,i1,a6,1x,f9.4,17x,3f7.3,13x,3f7.3)')
. ia, io, config, sym_label,
. qtot, svec(1:3)/2.0_dp, lvec(1:3)/2.0_dp
. '(i4,i5,2x,i1,a6,1x,f8.3,2x,3f7.3)')
. ia, io, config, sym_label, l_sqr, lvec(1:3)
#ifdef MPI
else
write(mpibuff,
. '(i4,i5,2x,i1,a6,1x,f9.4,17x,3f7.3,13x,3f7.3)')
. ia, io, config, sym_label,
. qtot, svec(1:3)/2.0_dp, lvec(1:3)/2.0_dp
. '(i4,i5,2x,i1,a6,1x,f8.3,2x,3f7.3)')
. ia, io, config, sym_label, l_sqr, lvec(1:3)
call mpi_send(mpibuff, 200, MPI_Character,
. 0, io, MPI_Comm_world, mpierror)
endif
@ -278,66 +255,43 @@ C .... printout in a loop over species, and atoms in species
endif
endif
enddo ! io
svec(1) = s_atm(3)
svec(2) = s_atm(4)
svec(3) = (s_atm(1) - s_atm(2))/2.0_dp
lvec(1:3) = l_atm(1:3)
qtot = s_atm(1) + s_atm(2)
enddo ! iNodes
#ifdef MPI
C Global reduction of terms
qb(1)=qtot
qb(2:4)=svec(1:3)
qb(5:7)=lvec(1:3)
call MPI_Reduce(qb,pb,7,MPI_double_precision,MPI_sum,0,
qb(1:3)=lvec(1:3)
call MPI_Reduce(qb,pb,3,MPI_double_precision,MPI_sum,0,
. MPI_Comm_World,MPIerror)
qtot=pb(1)
svec(1:3)=pb(2:4)
lvec(1:3)=pb(5:7)
lvec(1:3)=pb(1:3)
#endif
if (ionode) then
s_sqr = sqrt(svec(1)**2+svec(2)**2+svec(3)**2)
l_sqr = sqrt(lvec(1)**2+lvec(2)**2+lvec(3)**2)
write(6,'(100("-"))')
write(6,'(i4,5x,a6,5x,f8.4,6x,f8.3,3x,
. 3f7.3,4x,f8.3,1x,3f7.3/)')
. ia, 'Total', qtot, s_sqr, svec, l_sqr, lvec
write(6,'(i4,5x,a6,4x,f8.3,2x,3f7.3/)')
. ia, 'Total', l_sqr, lvec
endif
enddo ! do ia = 1,natoms
enddo ! do ispec=1,ns
svec(1) = s_tot(3)
svec(2) = s_tot(4)
svec(3) = (s_tot(1) - s_tot(2))/2.0_dp
lvec(1:3) = l_tot(1:3)
qtot = s_tot(1) + s_tot(2)
#ifdef MPI
C Global reduction of terms
qb(1)=qtot
qb(2:4)=svec(1:3)
qb(5:7)=lvec(1:3)
call MPI_Reduce(qb,pb,7,MPI_double_precision,MPI_sum,0,
qb(1:3)=lvec(1:3)
call MPI_Reduce(qb,pb,3,MPI_double_precision,MPI_sum,0,
. MPI_Comm_World,MPIerror)
qtot=pb(1)
svec(1:3)=pb(2:4)
lvec(1:3)=pb(5:7)
lvec(1:3)=pb(1:3)
#endif
if (ionode) then
s_sqr = sqrt(svec(1)**2+svec(2)**2+svec(3)**2)
l_sqr = sqrt(lvec(1)**2+lvec(2)**2+lvec(3)**2)
write(6,'(100("-"))')
write(6,'(a4,14x,f10.4,4x,f10.3,3x,3f7.3,
. 4x,f8.3,1x,3f7.3/)')
. 'Sum', qtot, s_sqr, svec, l_sqr,lvec
write(6,'(a4,15x,f8.3,2x,3f7.3/)')
. 'Sum', l_sqr,lvec
endif
C Deallocate local memory
call memory('D','D',size(s_orb),'moments')
deallocate(s_orb)
call memory('D','D',size(l_orb),'moments')
deallocate(l_orb)

3
Src/read_options.F90
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@ -247,6 +247,8 @@ subroutine read_options( na, ns, nspin )
if (mullipop == 0 .and. outlng) then
mullipop = 1
endif
! <L> output
orbmoms = fdf_get( 'WriteOrbMom' , .false. )
if (ionode) then
select case (mullipop)
@ -1699,6 +1701,7 @@ subroutine read_options( na, ns, nspin )
normalize_dm_during_scf= fdf_get( 'DM.NormalizeDuringSCF',.true.)
muldeb = fdf_get( 'MullikenInSCF' , .false.)
spndeb = fdf_get( 'SpinInSCF' , (nspin>1) )
! If no mulliken is requested, set it to false
if ( mullipop == 0 ) muldeb = .false.
rijmin = fdf_get( 'WarningMinimumAtomicDistance', &

9
Src/scfconvergence_test.F
View File

@ -81,12 +81,9 @@
endif
! Print populations at each SCF step if requested before mixing ......
if (muldeb) then
if (ionode) write (6,"(/a)")
& 'siesta: Mulliken populations (DM_out)'
if ( SpOrb ) then
! BUG: Dscf is truncated (1..4) instead of being correctly hermitified
! Kept just for the "orbital moment" output
call moments( mullipop, na_u, no_u, maxnh, numh, listhptr,
if (ionode) write (6,"(/a)") 'Using DM_out for analysis:'
if ( SpOrb .and. orbmoms) then
call moments( 1, na_u, no_u, maxnh, numh, listhptr,
. listh, S, Dscf, isa, lasto, iaorb, iphorb,
. indxuo )
endif

1
Src/siesta_options.F90
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@ -127,6 +127,7 @@ MODULE siesta_options
logical :: harrisfun ! Use Harris functional?
logical :: muldeb ! Write Mulliken populations at every SCF step?
logical :: spndeb ! Write spin-polarization information at every SCF step?
logical :: orbmoms ! Write orbital moments?
! Convergence options
logical :: converge_FreeE ! free Energy conv. to finish SCF iteration?

2
version.info
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@ -1 +1 @@
trunk-684--merge-OSSO-684
trunk-685--merge-OSSO-685