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adding option to print space groups

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Johann Pototschnig 2025-07-01 21:37:35 +02:00 • committed by Matthias Krack
parent 1196b4e7cb
commit 344a2ab223
10 changed files with 265 additions and 0 deletions
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7
src/motion/bfgs_optimizer.F
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@ -434,6 +434,13 @@ CONTAINS
CALL print_geo_opt_nc(gopt_env, output_unit)
END IF
! show space_group
CALL section_vals_val_get(geo_section, "SHOW_SPACE_GROUP", l_val=spgr%show_space_group)
IF (spgr%show_space_group) THEN
CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)
CALL print_spgr(spgr)
END IF
! Write final information, if converged
CALL cp_iterate(logger%iter_info, last=.TRUE., increment=0)
CALL write_bfgs_hessian(geo_section, hess_mat, logger)

10
src/motion/cg_optimizer.F
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@ -137,6 +137,16 @@ CONTAINS
CALL cp_cg_main(force_env, x0, gopt_param, output_unit, globenv, &
gopt_env, do_update=my_do_update)
! show space_group
CALL section_vals_val_get(geo_section, "SHOW_SPACE_GROUP", l_val=spgr%show_space_group)
IF (spgr%show_space_group) THEN
IF (spgr%keep_space_group) THEN
CALL force_env_get(force_env, subsys=subsys)
END IF
CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)
CALL print_spgr(spgr)
END IF
CALL cp_print_key_finished_output(output_unit, logger, geo_section, &
"PRINT%PROGRAM_RUN_INFO")
IF (PRESENT(do_update)) do_update = my_do_update

8
src/motion/cp_lbfgs_geo.F
View file

@ -150,6 +150,14 @@ CONTAINS
CALL print_geo_opt_nc(gopt_env, output_unit)
END IF
! show space_group
CALL section_vals_val_get(geo_section, "SHOW_SPACE_GROUP", l_val=spgr%show_space_group)
IF (spgr%show_space_group) THEN
CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)
CALL print_spgr(spgr)
END IF
! Write final output information, if converged
CALL cp_iterate(logger%iter_info, last=.TRUE., increment=0)
CALL gopt_f_io_finalize(gopt_env, force_env, optimizer%x, converged, its, root_section, &

1
src/motion/space_groups_types.F
View file

@ -26,6 +26,7 @@ MODULE space_groups_types
TYPE spgr_type
LOGICAL :: keep_space_group = .FALSE.
LOGICAL :: show_space_group = .FALSE.
LOGICAL :: symlib = .FALSE.
LOGICAL :: print_atoms = .FALSE.
INTEGER :: iunit = -1

11
src/start/input_cp2k_motion.F
View file

@ -878,6 +878,17 @@ CONTAINS
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! collects keywords related to Space Group Symmetry analysis
CALL keyword_create( &
keyword, __LOCATION__, name="SHOW_SPACE_GROUP", &
description="Detect and show space group of the system after optimization. "// &
"It works for supercell. It does not affect/reduce computational cost. "// &
"Use EPS_SYMMETRY to adjust the detection threshold.", &
usage="SHOW_SPACE_GROUP .TRUE.", &
default_l_val=.FALSE., lone_keyword_l_val=.TRUE., repeats=.FALSE.)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)
! collects keywords related to precision for finding the space group
CALL keyword_create( &
keyword, __LOCATION__, name="EPS_SYMMETRY", &

9
tests/QS/regtest-spgr-id/TEST_FILES.toml Normal file
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@ -0,0 +1,9 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
# 93 compares with the space group number provied in the SPGR section of the output file
# for details see cp2k/tools/do_regtest
"copper.inp" = [{matcher="M093", tol=0, ref=225}]
"quartz.inp" = [{matcher="M093", tol=0, ref=154}]
"argon.inp" = [{matcher="M093", tol=0, ref=99}]
#EOF

65
tests/QS/regtest-spgr-id/argon.inp Normal file
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@ -0,0 +1,65 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT argon
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EPS_SYMMETRY 1e-4
KEEP_ANGLES T
SHOW_SPACE_GROUP T
MAX_ITER 10
OPTIMIZER BFGS
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&GEO_OPT
MINIMIZER BFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&QS
METHOD GPW
&END QS
&SCF
EPS_SCF 1.0e-5
MAX_SCF 100
SCF_GUESS ATOMIC
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.3 5.3 5.3
ALPHA_BETA_GAMMA 90 90 90
&END CELL
&COORD
SCALED
Ar 0.1 0.0 0.0
Ar 0.5 0.5 0.0
Ar 0.5 0.0 0.5
Ar 0.0 0.5 0.5
&END COORD
&KIND Ar
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&END SUBSYS
&END FORCE_EVAL

76
tests/QS/regtest-spgr-id/copper.inp Normal file
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@ -0,0 +1,76 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME copper
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EPS_SYMMETRY 1.e-4
KEEP_ANGLES T
SHOW_SPACE_GROUP T
MAX_ITER 100
OPTIMIZER LBFGS
&END CELL_OPT
&GEO_OPT
OPTIMIZER LBFGS
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
CHARGE 0
MULTIPLICITY 1
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&QS
METHOD XTB
&XTB
DO_EWALD T
&END XTB
&END QS
&SCF
ADDED_MOS 20
EPS_SCF 1.E-5
MAX_SCF 100
SCF_GUESS ATOMIC
&MIXING
METHOD BROYDEN_MIXING
&END MIXING
&SMEAR ON
ELECTRONIC_TEMPERATURE 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&END DFT
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
A 3.6150000000 0.0000000000 0.0000000000
B 0.0000000000 3.6150000000 0.0000000000
C 0.0000000000 0.0000000000 3.6150000000
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
SYMMETRY CUBIC
&END CELL
&COORD
Cu 0.0000000000 0.0000000000 0.0000000000
Cu 0.5000000000 0.0000000000 0.5000000000
Cu 0.5000000000 0.5000000000 0.0000000000
Cu 0.0000000000 0.5000000000 0.5000000000
UNIT angstrom
SCALED T
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 4
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

77
tests/QS/regtest-spgr-id/quartz.inp Normal file
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@ -0,0 +1,77 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME quartz
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EPS_SYMMETRY 1e-4
KEEP_ANGLES T
SHOW_SPACE_GROUP T
MAX_ITER 4
OPTIMIZER CG
TYPE DIRECT_CELL_OPT
&END CELL_OPT
&GEO_OPT
OPTIMIZER CG
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
CHARGE 0
MULTIPLICITY 1
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&QS
METHOD XTB
&XTB
CHECK_ATOMIC_CHARGES F
DO_EWALD T
&END XTB
&END QS
&SCF
EPS_SCF 1.E-6
MAX_SCF 30
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 1.E-6
MAX_SCF 10
&END OUTER_SCF
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 4.9159998894 4.9159998894 5.4053997993
ALPHA_BETA_GAMMA 90.00 90.00 120.00
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
&END CELL
&COORD
Si 0.469699985 0.000000000 0.000000000
Si 0.000000018 0.469700021 0.666666696
Si 0.530300031 0.530300048 0.333333348
O 0.413500032 0.266900007 0.119099996
O 0.266900018 0.413500038 0.547566700
O 0.733100016 0.146600017 0.785766692
O 0.586499976 0.853400010 0.214233330
O 0.853400027 0.586500031 0.452433344
O 0.146600008 0.733100006 0.880900004
UNIT angstrom
SCALED T
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 9
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/TEST_DIRS
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@ -3,6 +3,7 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-spgr-id spglib
HP-DFT
xTB/regtest-tblite-gfn1-periodic tblite
xTB/regtest-tblite-ipea1 tblite