From 439b37ba4c8c3d4694f2fe926f4599bc42b16e93 Mon Sep 17 00:00:00 2001 From: he-zilong Date: Sat, 25 Apr 2026 12:46:25 +0800 Subject: [PATCH] Switch to Fist tests per mkrack's suggestion --- tests/Fist/regtest-opt/TEST_FILES.toml | 3 + .../Fist/regtest-opt/cell_opt_keep_volume.inp | 133 ++++++++++++++++++ .../cell_opt_keep_volume_symmetry.inp | 133 ++++++++++++++++++ tests/Fist/regtest-spgr/TEST_FILES.toml | 1 + .../cell_opt_keep_volume_spacegroup.inp | 133 ++++++++++++++++++ tests/QS/regtest-gpw-4/TEST_FILES.toml | 3 - tests/QS/regtest-gpw-4/quartz-kv-ks.inp | 93 ------------ tests/QS/regtest-gpw-4/quartz-kv.inp | 91 ------------ tests/QS/regtest-spgr/TEST_FILES.toml | 1 - tests/QS/regtest-spgr/quartz-kv-ksg.inp | 96 ------------- 10 files changed, 403 insertions(+), 284 deletions(-) create mode 100644 tests/Fist/regtest-opt/cell_opt_keep_volume.inp create mode 100644 tests/Fist/regtest-opt/cell_opt_keep_volume_symmetry.inp create mode 100644 tests/Fist/regtest-spgr/cell_opt_keep_volume_spacegroup.inp delete mode 100644 tests/QS/regtest-gpw-4/quartz-kv-ks.inp delete mode 100644 tests/QS/regtest-gpw-4/quartz-kv.inp delete mode 100644 tests/QS/regtest-spgr/quartz-kv-ksg.inp diff --git a/tests/Fist/regtest-opt/TEST_FILES.toml b/tests/Fist/regtest-opt/TEST_FILES.toml index b806b2f5a7..e48e5f292e 100644 --- a/tests/Fist/regtest-opt/TEST_FILES.toml +++ b/tests/Fist/regtest-opt/TEST_FILES.toml @@ -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 diff --git a/tests/Fist/regtest-opt/cell_opt_keep_volume.inp b/tests/Fist/regtest-opt/cell_opt_keep_volume.inp new file mode 100644 index 0000000000..40decfbcaf --- /dev/null +++ b/tests/Fist/regtest-opt/cell_opt_keep_volume.inp @@ -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 diff --git a/tests/Fist/regtest-opt/cell_opt_keep_volume_symmetry.inp b/tests/Fist/regtest-opt/cell_opt_keep_volume_symmetry.inp new file mode 100644 index 0000000000..d9c092cb2b --- /dev/null +++ b/tests/Fist/regtest-opt/cell_opt_keep_volume_symmetry.inp @@ -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 diff --git a/tests/Fist/regtest-spgr/TEST_FILES.toml b/tests/Fist/regtest-spgr/TEST_FILES.toml index e824da4d40..de531102e3 100644 --- a/tests/Fist/regtest-spgr/TEST_FILES.toml +++ b/tests/Fist/regtest-spgr/TEST_FILES.toml @@ -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 diff --git a/tests/Fist/regtest-spgr/cell_opt_keep_volume_spacegroup.inp b/tests/Fist/regtest-spgr/cell_opt_keep_volume_spacegroup.inp new file mode 100644 index 0000000000..6343253bb6 --- /dev/null +++ b/tests/Fist/regtest-spgr/cell_opt_keep_volume_spacegroup.inp @@ -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 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml index a8a80e8edd..5cde10b040 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-gpw-4/quartz-kv-ks.inp b/tests/QS/regtest-gpw-4/quartz-kv-ks.inp deleted file mode 100644 index db02d3232b..0000000000 --- a/tests/QS/regtest-gpw-4/quartz-kv-ks.inp +++ /dev/null @@ -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 diff --git a/tests/QS/regtest-gpw-4/quartz-kv.inp b/tests/QS/regtest-gpw-4/quartz-kv.inp deleted file mode 100644 index 3936960fe2..0000000000 --- a/tests/QS/regtest-gpw-4/quartz-kv.inp +++ /dev/null @@ -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 diff --git a/tests/QS/regtest-spgr/TEST_FILES.toml b/tests/QS/regtest-spgr/TEST_FILES.toml index eda1fe8006..4217f5d036 100644 --- a/tests/QS/regtest-spgr/TEST_FILES.toml +++ b/tests/QS/regtest-spgr/TEST_FILES.toml @@ -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 diff --git a/tests/QS/regtest-spgr/quartz-kv-ksg.inp b/tests/QS/regtest-spgr/quartz-kv-ksg.inp deleted file mode 100644 index e4a11e44bd..0000000000 --- a/tests/QS/regtest-spgr/quartz-kv-ksg.inp +++ /dev/null @@ -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