/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_env_methods.F | 726 POINTER :: sub_force_env local 741 force_env%meta_env, force_env%sub_force_env, & 821 IF (PRESENT(sub_force_env)) THEN 822 force_env%sub_force_env => sub_force_env 901 nforce_eval = SIZE(force_env%sub_force_env) 993 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 1012 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 1225 nforce_eval = SIZE(force_env%sub_force_env) 1327 nforce_eval = SIZE(force_env%sub_force_env) 1399 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | force_env_types.F | 146 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env component 211 IF (ASSOCIATED(force_env%sub_force_env)) THEN 212 DO i = 1, SIZE(force_env%sub_force_env) 213 IF (.NOT. ASSOCIATED(force_env%sub_force_env(i)%force_env)) CYCLE 226 CALL force_env_release(force_env%sub_force_env(i)%force_env) 232 DEALLOCATE (force_env%sub_force_env) 304 … kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, & argument 320 POINTER :: sub_force_env local 464 IF (PRESENT(sub_force_env)) sub_force_env => force_env%sub_force_env
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H A D | mixed_cdft_utils.F | 172 nforce_eval = SIZE(force_env%sub_force_env) 211 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 400 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 438 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 492 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 688 nforce_eval = SIZE(force_env%sub_force_env) 1090 nforce_eval = SIZE(force_env%sub_force_env) 1099 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1187 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1403 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | negf_env_types.F | 180 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env local 190 NULLIFY (sub_force_env) 191 CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, sub_force_env=sub_force_env) 193 IF (ASSOCIATED(sub_force_env)) THEN 194 n_force_env = SIZE(sub_force_env) 201 CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use) 244 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en… 271 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en…
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H A D | mixed_cdft_methods.F | 180 nforce_eval = SIZE(force_env%sub_force_env) 492 nforce_eval = SIZE(force_env%sub_force_env) 505 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 507 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 919 nforce_eval = SIZE(force_env%sub_force_env) 920 SELECT CASE (force_env%sub_force_env(jforce_eval)%force_env%in_use) 1083 nforce_eval = SIZE(force_env%sub_force_env) 1088 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1217 nforce_eval = SIZE(force_env%sub_force_env) 2351 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | f77_interface.F | 875 ALLOCATE (my_force_env%sub_force_env(nsubforce_size)) 878 NULLIFY (my_force_env%sub_force_env(k)%force_env) 885 force_env%sub_force_env(iforce_eval - 1)%force_env => my_force_env
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H A D | negf_methods.F | 164 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env local 181 NULLIFY (blacs_env, cp_subsys, global_env, qs_env, root_section, sub_force_env) 183 sub_force_env=sub_force_env, subsys=cp_subsys) 203 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en…
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H A D | colvar_methods.F | 2211 nforce_eval = SIZE(force_env%sub_force_env) 2221 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE 2223 CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, & 2233 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN 2246 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 2247 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_env_methods.F | 764 POINTER :: sub_force_env local 779 force_env%meta_env, force_env%sub_force_env, & 859 IF (PRESENT(sub_force_env)) THEN 860 force_env%sub_force_env => sub_force_env 939 nforce_eval = SIZE(force_env%sub_force_env) 1031 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 1050 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 1263 nforce_eval = SIZE(force_env%sub_force_env) 1365 nforce_eval = SIZE(force_env%sub_force_env) 1437 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | force_env_types.F | 146 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env component 211 IF (ASSOCIATED(force_env%sub_force_env)) THEN 212 DO i = 1, SIZE(force_env%sub_force_env) 213 IF (.NOT. ASSOCIATED(force_env%sub_force_env(i)%force_env)) CYCLE 226 CALL force_env_release(force_env%sub_force_env(i)%force_env) 232 DEALLOCATE (force_env%sub_force_env) 304 … kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, & argument 320 POINTER :: sub_force_env local 464 IF (PRESENT(sub_force_env)) sub_force_env => force_env%sub_force_env
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H A D | mixed_cdft_utils.F | 172 nforce_eval = SIZE(force_env%sub_force_env) 211 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 400 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 438 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 492 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 688 nforce_eval = SIZE(force_env%sub_force_env) 1090 nforce_eval = SIZE(force_env%sub_force_env) 1099 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1187 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1403 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | negf_env_types.F | 180 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env local 190 NULLIFY (sub_force_env) 191 CALL force_env_get(force_env, in_use=in_use, qs_env=qs_env, sub_force_env=sub_force_env) 193 IF (ASSOCIATED(sub_force_env)) THEN 194 n_force_env = SIZE(sub_force_env) 201 CALL force_env_get(sub_force_env(icontact)%force_env, in_use=in_use) 244 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en… 271 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en…
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H A D | mixed_cdft_methods.F | 181 nforce_eval = SIZE(force_env%sub_force_env) 493 nforce_eval = SIZE(force_env%sub_force_env) 506 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 508 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 920 nforce_eval = SIZE(force_env%sub_force_env) 921 SELECT CASE (force_env%sub_force_env(jforce_eval)%force_env%in_use) 1084 nforce_eval = SIZE(force_env%sub_force_env) 1089 force_env_qs => force_env%sub_force_env(iforce_eval)%force_env 1218 nforce_eval = SIZE(force_env%sub_force_env) 2352 nforce_eval = SIZE(force_env%sub_force_env) [all …]
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H A D | f77_interface.F | 873 ALLOCATE (my_force_env%sub_force_env(nsubforce_size)) 876 NULLIFY (my_force_env%sub_force_env(k)%force_env) 883 force_env%sub_force_env(iforce_eval - 1)%force_env => my_force_env
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H A D | negf_methods.F | 164 TYPE(force_env_p_type), DIMENSION(:), POINTER :: sub_force_env local 181 NULLIFY (blacs_env, cp_subsys, global_env, qs_env, root_section, sub_force_env) 183 sub_force_env=sub_force_env, subsys=cp_subsys) 203 …CALL force_env_get(sub_force_env(negf_control%contacts(icontact)%force_env_index)%force_env, qs_en…
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H A D | colvar_methods.F | 2211 nforce_eval = SIZE(force_env%sub_force_env) 2221 IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE 2223 CALL force_env_get(force_env=force_env%sub_force_env(iforce_eval)%force_env, & 2233 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN 2246 IF (ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) THEN 2247 IF (force_env%sub_force_env(iforce_eval)%force_env%para_env%ionode) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | md_run.F | 333 IF (ASSOCIATED(force_env%sub_force_env)) THEN 334 DO i = 1, SIZE(force_env%sub_force_env) 335 IF (ASSOCIATED(force_env%sub_force_env(i)%force_env)) THEN 336 CALL force_env_get(force_env%sub_force_env(i)%force_env, subsys=subsys_i) 412 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, &
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H A D | md_vel_utils.F | 2190 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, & 2192 CALL force_env_shake(force_env%sub_force_env(1)%force_env, & 2195 CALL force_env_rattle(force_env%sub_force_env(1)%force_env, &
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H A D | free_energy_methods.F | 149 nforce_eval = SIZE(force_env%sub_force_env)
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H A D | integrator.F | 2482 CALL force_env_get(force_env%sub_force_env(1)%force_env, subsys=subsys_respa) 2559 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | md_run.F | 333 IF (ASSOCIATED(force_env%sub_force_env)) THEN 334 DO i = 1, SIZE(force_env%sub_force_env) 335 IF (ASSOCIATED(force_env%sub_force_env(i)%force_env)) THEN 336 CALL force_env_get(force_env%sub_force_env(i)%force_env, subsys=subsys_i) 412 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, &
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H A D | md_vel_utils.F | 2194 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, & 2196 CALL force_env_shake(force_env%sub_force_env(1)%force_env, & 2199 CALL force_env_rattle(force_env%sub_force_env(1)%force_env, &
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H A D | free_energy_methods.F | 149 nforce_eval = SIZE(force_env%sub_force_env)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 384 IF (ASSOCIATED(force_env%sub_force_env)) THEN 385 DO i = 1, SIZE(force_env%sub_force_env) 386 IF (ASSOCIATED(force_env%sub_force_env(i)%force_env)) THEN 387 CALL force_env_get(force_env%sub_force_env(i)%force_env, subsys=subsys_i) 464 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | tamc_run.F | 388 IF (ASSOCIATED(force_env%sub_force_env)) THEN 389 DO i = 1, SIZE(force_env%sub_force_env) 390 IF (ASSOCIATED(force_env%sub_force_env(i)%force_env)) THEN 391 CALL force_env_get(force_env%sub_force_env(i)%force_env, subsys=subsys_i) 470 CALL force_env_calc_energy_force(force_env%sub_force_env(1)%force_env, &
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