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Switch to Fist tests per mkrack's suggestion

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This commit is contained in:
he-zilong 2026-04-25 12:46:25 +08:00 • committed by Matthias Krack
parent 7a5c285540
commit 439b37ba4c
10 changed files with 403 additions and 284 deletions
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3
tests/Fist/regtest-opt/TEST_FILES.toml
View file

@ -58,4 +58,7 @@
"cell_opt_constraint_none.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.562919201514887}]
"cell_opt_constraint_xy.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.460826328278017}]
"cell_opt_constraint_z.inp" = [{matcher="M011", tol=1.0E-10, ref=-1210.524637046745283}]
# Cell optimisation with fixed volume
"cell_opt_keep_volume.inp" = [{matcher="M011", tol=1.0E-10, ref=-16.136338299528141}]
"cell_opt_keep_volume_symmetry.inp" = [{matcher="M011", tol=1.0E-10, ref=-16.136338299344466}]
#EOF

133
tests/Fist/regtest-opt/cell_opt_keep_volume.inp Normal file
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@ -0,0 +1,133 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME cell_opt_keep_volume
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
# EPS_SYMMETRY 1e-4
# KEEP_ANGLES T
# KEEP_SPACE_GROUP T
# KEEP_SYMMETRY T
KEEP_VOLUME T
MAX_ITER 32
OPTIMIZER CG
&END CELL_OPT
&PRINT
&CELL on
&EACH
MD 1
&END EACH
&END CELL
&RESTART
BACKUP_COPIES 0
&EACH
MD 0
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&TRAJECTORY
FORMAT EXTXYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&NONBONDED
&WILLIAMS
A [eV] 22764.30
ATOMS O O
B [angstrom^-1] 1/0.1490
C [eV*angstrom^6] 27.890
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 985.869
ATOMS O Zr
B [angstrom^-1] 1/0.3760
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 0.0
ATOMS Zr Zr
B [angstrom^-1] 0.0
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&END NONBONDED
&SHELL O
CORE_CHARGE +0.077
MASS_FRACTION 0.1
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE -2.077
SPRING [eV*angstrom^-2] 27.29
&END SHELL
&SHELL Zr
CORE_CHARGE +2.65
MASS_FRACTION 0.01
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE +1.35
SPRING [eV*angstrom^-2] 169.617
&END SHELL
&SPLINE
EMAX_ACCURACY [hartree] 0.02
EMAX_SPLINE [hartree] 1.0E4
EPS_SPLINE [hartree] 1.0E-7
R0_NB [angstrom] 0.1
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35
EWALD_TYPE spme
GMAX 8 8 8
&RS_GRID
DISTRIBUTION_TYPE automatic
&END RS_GRID
&END EWALD
&END POISSON
&END MM
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
A 5.1690000000 0.0000000000 0.0000000000
B 0.0000000000 5.2320000000 0.0000000000
C -0.8585260429 0.0000000000 5.2715475938
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
# SYMMETRY MONOCLINIC
&END CELL
&COORD
SCALED T
Zr 0.275800 0.040400 0.208900 ZrO2 1
Zr 0.275800 0.459600 0.708900 ZrO2 1
Zr 0.724200 0.540400 0.291100 ZrO2 1
Zr 0.724200 0.959600 0.791100 ZrO2 1
O 0.069000 0.342000 0.345000 ZrO2 1
O 0.069000 0.158000 0.845000 ZrO2 1
O 0.931000 0.842000 0.155000 ZrO2 1
O 0.931000 0.658000 0.655000 ZrO2 1
O 0.451000 0.758000 0.479000 ZrO2 1
O 0.451000 0.742000 0.979000 ZrO2 1
O 0.549000 0.258000 0.021000 ZrO2 1
O 0.549000 0.242000 0.521000 ZrO2 1
&END COORD
&TOPOLOGY
CONN_FILE_FORMAT OFF
DISABLE_EXCLUSION_LISTS T
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 12
PARA_RES OFF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

133
tests/Fist/regtest-opt/cell_opt_keep_volume_symmetry.inp Normal file
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@ -0,0 +1,133 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME cell_opt_keep_volume_symmetry
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
# EPS_SYMMETRY 1e-4
# KEEP_ANGLES T
# KEEP_SPACE_GROUP T
KEEP_SYMMETRY T
KEEP_VOLUME T
MAX_ITER 32
OPTIMIZER CG
&END CELL_OPT
&PRINT
&CELL on
&EACH
MD 1
&END EACH
&END CELL
&RESTART
BACKUP_COPIES 0
&EACH
MD 0
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&TRAJECTORY
FORMAT EXTXYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&NONBONDED
&WILLIAMS
A [eV] 22764.30
ATOMS O O
B [angstrom^-1] 1/0.1490
C [eV*angstrom^6] 27.890
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 985.869
ATOMS O Zr
B [angstrom^-1] 1/0.3760
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 0.0
ATOMS Zr Zr
B [angstrom^-1] 0.0
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&END NONBONDED
&SHELL O
CORE_CHARGE +0.077
MASS_FRACTION 0.1
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE -2.077
SPRING [eV*angstrom^-2] 27.29
&END SHELL
&SHELL Zr
CORE_CHARGE +2.65
MASS_FRACTION 0.01
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE +1.35
SPRING [eV*angstrom^-2] 169.617
&END SHELL
&SPLINE
EMAX_ACCURACY [hartree] 0.02
EMAX_SPLINE [hartree] 1.0E4
EPS_SPLINE [hartree] 1.0E-7
R0_NB [angstrom] 0.1
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35
EWALD_TYPE spme
GMAX 8 8 8
&RS_GRID
DISTRIBUTION_TYPE automatic
&END RS_GRID
&END EWALD
&END POISSON
&END MM
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
A 5.1690000000 0.0000000000 0.0000000000
B 0.0000000000 5.2320000000 0.0000000000
C -0.8585260429 0.0000000000 5.2715475938
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
SYMMETRY MONOCLINIC
&END CELL
&COORD
SCALED T
Zr 0.275800 0.040400 0.208900 ZrO2 1
Zr 0.275800 0.459600 0.708900 ZrO2 1
Zr 0.724200 0.540400 0.291100 ZrO2 1
Zr 0.724200 0.959600 0.791100 ZrO2 1
O 0.069000 0.342000 0.345000 ZrO2 1
O 0.069000 0.158000 0.845000 ZrO2 1
O 0.931000 0.842000 0.155000 ZrO2 1
O 0.931000 0.658000 0.655000 ZrO2 1
O 0.451000 0.758000 0.479000 ZrO2 1
O 0.451000 0.742000 0.979000 ZrO2 1
O 0.549000 0.258000 0.021000 ZrO2 1
O 0.549000 0.242000 0.521000 ZrO2 1
&END COORD
&TOPOLOGY
CONN_FILE_FORMAT OFF
DISABLE_EXCLUSION_LISTS T
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 12
PARA_RES OFF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/Fist/regtest-spgr/TEST_FILES.toml
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@ -5,4 +5,5 @@
# for details see cp2k/tools/do_regtest
"zro.inp" = [{matcher="M093", tol=0, ref=14}]
"zro_print_atoms.inp" = []
"cell_opt_keep_volume_spacegroup.inp" = [{matcher="M011", tol=1.0E-10, ref=-16.131077700058047}]
#EOF

133
tests/Fist/regtest-spgr/cell_opt_keep_volume_spacegroup.inp Normal file
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@ -0,0 +1,133 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME cell_opt_keep_volume_spacegroup
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EPS_SYMMETRY 1e-4
KEEP_ANGLES T
KEEP_SPACE_GROUP T
KEEP_SYMMETRY T
KEEP_VOLUME T
MAX_ITER 32
OPTIMIZER CG
&END CELL_OPT
&PRINT
&CELL on
&EACH
MD 1
&END EACH
&END CELL
&RESTART
BACKUP_COPIES 0
&EACH
MD 0
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&TRAJECTORY
FORMAT EXTXYZ
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD FIST
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&NONBONDED
&WILLIAMS
A [eV] 22764.30
ATOMS O O
B [angstrom^-1] 1/0.1490
C [eV*angstrom^6] 27.890
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 985.869
ATOMS O Zr
B [angstrom^-1] 1/0.3760
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&WILLIAMS
A [eV] 0.0
ATOMS Zr Zr
B [angstrom^-1] 0.0
C [eV*angstrom^6] 0.0
RCUT [angstrom] 10.4
&END WILLIAMS
&END NONBONDED
&SHELL O
CORE_CHARGE +0.077
MASS_FRACTION 0.1
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE -2.077
SPRING [eV*angstrom^-2] 27.29
&END SHELL
&SHELL Zr
CORE_CHARGE +2.65
MASS_FRACTION 0.01
MAX_DISTANCE [angstrom] 0.5
SHELL_CHARGE +1.35
SPRING [eV*angstrom^-2] 169.617
&END SHELL
&SPLINE
EMAX_ACCURACY [hartree] 0.02
EMAX_SPLINE [hartree] 1.0E4
EPS_SPLINE [hartree] 1.0E-7
R0_NB [angstrom] 0.1
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35
EWALD_TYPE spme
GMAX 8 8 8
&RS_GRID
DISTRIBUTION_TYPE automatic
&END RS_GRID
&END EWALD
&END POISSON
&END MM
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&SUBSYS
&CELL
A 5.1690000000 0.0000000000 0.0000000000
B 0.0000000000 5.2320000000 0.0000000000
C -0.8585260429 0.0000000000 5.2715475938
MULTIPLE_UNIT_CELL 1 1 1
PERIODIC XYZ
SYMMETRY MONOCLINIC
&END CELL
&COORD
SCALED T
Zr 0.275800 0.040400 0.208900 ZrO2 1
Zr 0.275800 0.459600 0.708900 ZrO2 1
Zr 0.724200 0.540400 0.291100 ZrO2 1
Zr 0.724200 0.959600 0.791100 ZrO2 1
O 0.069000 0.342000 0.345000 ZrO2 1
O 0.069000 0.158000 0.845000 ZrO2 1
O 0.931000 0.842000 0.155000 ZrO2 1
O 0.931000 0.658000 0.655000 ZrO2 1
O 0.451000 0.758000 0.479000 ZrO2 1
O 0.451000 0.742000 0.979000 ZrO2 1
O 0.549000 0.258000 0.021000 ZrO2 1
O 0.549000 0.242000 0.521000 ZrO2 1
&END COORD
&TOPOLOGY
CONN_FILE_FORMAT OFF
DISABLE_EXCLUSION_LISTS T
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 12
PARA_RES OFF
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

3
tests/QS/regtest-gpw-4/TEST_FILES.toml
View file

@ -74,7 +74,4 @@
"ND3_meta_welltemp.inp" = [{matcher="E_total", tol=2e-14, ref=-11.80921591725154}]
# gapw + npt
"H2O-gapw.inp" = [{matcher="E_total", tol=3e-14, ref=-17.138804316237351}]
# keep_volume for cell_opt
"quartz-kv.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.70387055880444}]
"quartz-kv-ks.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.70392333887267}]
#EOF

93
tests/QS/regtest-gpw-4/quartz-kv-ks.inp
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@ -1,93 +0,0 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME quartz-kv-ks
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
KEEP_SYMMETRY T
KEEP_VOLUME T
MAX_ITER 1
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
&CELL ON
&END CELL
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 0
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 1.E-5
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&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
SYMMETRY HEXAGONAL_GAMMA_120
&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
&KIND O
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Si
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 9
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

91
tests/QS/regtest-gpw-4/quartz-kv.inp
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@ -1,91 +0,0 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT_NAME quartz-kv
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
KEEP_VOLUME T
MAX_ITER 1
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
&CELL ON
&END CELL
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 0
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 1.E-5
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&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
&KIND O
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Si
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 9
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL

1
tests/QS/regtest-spgr/TEST_FILES.toml
View file

@ -5,5 +5,4 @@
# for details see cp2k/tools/do_regtest
"copper.inp" = [{matcher="M093", tol=0, ref=225}]
"quartz.inp" = [{matcher="M093", tol=0, ref=154}]
"quartz-kv-ksg.inp" = [{matcher="E_total", tol=1.0E-14, ref=-107.70393571049345}]
#EOF

96
tests/QS/regtest-spgr/quartz-kv-ksg.inp
View file

@ -1,96 +0,0 @@
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME quartz-kv-ksg
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
EPS_SYMMETRY 1e-4
KEEP_ANGLES T
KEEP_SPACE_GROUP T
KEEP_SYMMETRY T
KEEP_VOLUME T
MAX_ITER 1
OPTIMIZER BFGS
&BFGS
TRUST_RADIUS 1.0E-1
&END BFGS
&END CELL_OPT
&PRINT
&CELL ON
&END CELL
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
CHARGE 0
MULTIPLICITY 1
POTENTIAL_FILE_NAME GTH_POTENTIALS
&POISSON
PERIODIC XYZ
POISSON_SOLVER PERIODIC
&END POISSON
&SCF
EPS_SCF 1.E-5
MAX_SCF 6
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 1.E-5
MAX_SCF 10
&END OUTER_SCF
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&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
SYMMETRY HEXAGONAL_GAMMA_120
&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
&KIND O
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Si
BASIS_SET ORB SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 9
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL