Commit Graph

216 Commits

Author SHA1 Message Date
julient31 ed467d8867 Merge branch 'master' of github.com:alxvov/lammps into OSO
- solved conflict in doc/src/fix_nve_spin.txt
2019-10-04 08:56:49 -06:00
alxvov d117ed2b14 remove unnecessary operations. calloc only if rho is positive 2019-10-03 22:14:15 +00:00
julient31 a0974bc09d Commit JT 092419
- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
2019-09-24 15:58:22 -06:00
julient31 2fad4e0f97 Commit JT 092419
- corrected read_restart in exchange (same correct as in Neel)
2019-09-24 14:50:55 -06:00
julient31 d9306a5865 Commit JT 092419
- added inf norm option
2019-09-24 13:58:56 -06:00
julient31 af1e119a7c Commit JT 092319
- initial commit
- started correction restart pair_spin_neel.cpp
2019-09-23 17:30:16 -06:00
julient31 bc0ff0db61 Commit2 JT 092319
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
2019-09-23 13:48:33 -06:00
julient31 8ec4e3fc91 Commit JT 082219
- modified min spin names (removed oso from spin/cg and spin/lbfgs)
- modified associated option name (from spin_oso_cg to spin/cg, same for
lbfgs)
- modified .gitignore, doc pages, and examples accordingly
2019-08-22 10:48:58 -06:00
alxvov c71e869a33 define params in creator as init is called after modify 2019-08-21 14:02:34 +00:00
julient31 b5621b2c90 Merge branch 'master' of github.com:alxvov/lammps into OSO
Conflicts:
	src/SPIN/neb_spin.cpp
2019-07-30 09:14:49 -06:00
alxvov 9609c75073 Use descent condition, and no line search as a default option for
all oso
2019-07-30 11:16:40 +00:00
julient31 7df2ae38b5 Merge branch 'OSO' of github.com:alxvov/lammps into OSO
Conflicts:
	src/min.cpp
2019-07-26 17:56:49 -06:00
julient31 c5b7a36eeb Commit JT 072619
- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
2019-07-26 17:33:49 -06:00
alxvov 7e5c293a23 delete comment. Add line option 2019-07-26 16:30:38 +00:00
julient31 883f6d1e8d Commit1 JT 072619
- corrected warnings in cg and lbfgs
- removed unused variables in spin/dipole pair styles
2019-07-26 09:06:43 -06:00
alxvov f9ed12be4f modify line for spin_cubic, spin_none. edit docs a bit. 2019-07-24 23:21:07 +00:00
julient31 f1c3b9d0bf Commit2 JT 072319
- corrected some mistakes in doc files
- modified oso examples to match new line options
2019-07-23 11:24:52 -06:00
julient31 f0679cff6d Commit JT 072319
- added 2 oso examples in examples/SPIN/spinmin
- added doc for oso_cg and oso_lbfgs
2019-07-23 09:27:15 -06:00
alxvov a9a2c7a496 no line search as default option for CG 2019-07-22 18:31:14 +00:00
alxvov 89bfe4acf2 change convergence criteria in min_spin 2019-07-22 18:29:24 +00:00
alxvov 07f2f5e526 no line search for multireplica 2019-07-22 18:15:32 +00:00
alxvov 31d2b23f9c rename cg2 -> cg 2019-07-22 17:53:02 +00:00
alxvov fabe611c11 use line search or adaptive time step 2019-07-22 17:26:47 +00:00
alxvov 65ac9f1340 Merge branch 'OSO' into OSO_CG2_with_linesearch 2019-07-22 14:44:54 +00:00
alxvov e4001b0179 change convergence criterion 2019-07-22 14:38:02 +00:00
alxvov 473e64c6b6 actual gradient of energy, not scaled by hbar.
convergence criterion is in eV
2019-07-22 13:49:41 +00:00
Axel Kohlmeyer ceb2ce5814
Merge branch 'master' into improve-include-consistency
# Conflicts:
#	src/USER-CGDNA/pair_oxdna2_stk.cpp
2019-07-19 13:26:00 -04:00
alxvov 3b7bb668ae conjugate gradients with line search 2019-07-19 16:41:51 +00:00
alxvov b31548df2e convergence criterion based on maximum toque at atom. Minor changes 2019-07-19 16:00:08 +00:00
alxvov aa5263f729 restructure a bit 2019-07-19 13:46:26 +00:00
alxvov ad713d39a4 rename min_spin_oso_lbfgs_ls -> min_spin_oso_lbfgs 2019-07-19 11:58:39 +00:00
alxvov 7514eea9a7 no line search option too 2019-07-19 11:47:24 +00:00
alxvov 45516e329e delete unused variables and function 2019-07-19 09:30:02 +00:00
julient31 60ebc08d0f Commit JT 071719
- added doc for read_data spin
- corrected an error in pack/unpack data hybrid
- added mask flags in fix_nve_spin::initial_integrate
- removed spin renormalization in min_spin (was causing a bug)
2019-07-17 21:49:26 -06:00
alxvov 6238ad3212 local iterator, broadcast more 2019-07-11 14:18:42 +00:00
alxvov 2b2a9e775e fix memory, add sp_copy 2019-07-11 08:24:28 +00:00
Axel Kohlmeyer 2ca2d053fd
Merge branch 'master' into improve-include-consistency 2019-07-10 14:18:42 -04:00
julient31 bb325a335e Commit1 JT 070919
- test energy/torque modif with etotal
2019-07-10 09:52:39 -06:00
Axel Kohlmeyer 0f691de031
include file cleanup in some more packages 2019-07-10 01:18:34 -04:00
Axel Kohlmeyer 054ff97a51
replace ATOTAGINT() calls with utils::tnumeric() in AtomVec classes 2019-07-10 00:27:31 -04:00
Axel Kohlmeyer 93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master 2019-07-10 00:22:03 -04:00
Axel Kohlmeyer 06dcc9e283
Merge branch 'master' into improve-include-consistency
# Conflicts:
#	src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
Axel Kohlmeyer 53b8e329a1
Merge pull request #1552 from akohlmey/validate-data-file-numbers
Validate more numbers read from data files
2019-07-09 14:46:21 -04:00
Axel Kohlmeyer cfaa537296
use alternate implementation of numeric conversion functions
these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
2019-07-08 17:51:37 -04:00
Axel Kohlmeyer b469ff6791
need to include 'force.h' header for conversion functions 2019-07-07 16:06:30 -04:00
Axel Kohlmeyer 15e1b39531
validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi() 2019-07-07 15:52:21 -04:00
alxvov 79f8e422f9 indentation 2019-07-04 18:21:07 +00:00
alxvov f3985c853e local iter instead of iter 2019-07-04 18:19:57 +00:00
alxvov e85bdd17d3 introduce cutoff step. make lbfgs stable 2019-07-04 15:31:18 +00:00
Axel Kohlmeyer 416911aa7e
more rearranging of include file order to put implementation headers first 2019-07-03 21:57:39 -04:00