Home
last modified time | relevance | path

Searched refs:sub_force_env (Results 1 – 25 of 30) sorted by relevance

12

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_env_methods.F726 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 …]
H A Dforce_env_types.F146 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
H A Dmixed_cdft_utils.F172 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 …]
H A Dnegf_env_types.F180 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…
H A Dmixed_cdft_methods.F180 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 …]
H A Df77_interface.F875 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
H A Dnegf_methods.F164 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…
H A Dcolvar_methods.F2211 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_env_methods.F764 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 …]
H A Dforce_env_types.F146 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
H A Dmixed_cdft_utils.F172 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 …]
H A Dnegf_env_types.F180 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…
H A Dmixed_cdft_methods.F181 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 …]
H A Df77_interface.F873 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
H A Dnegf_methods.F164 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…
H A Dcolvar_methods.F2211 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dmd_run.F333 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, &
H A Dmd_vel_utils.F2190 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, &
H A Dfree_energy_methods.F149 nforce_eval = SIZE(force_env%sub_force_env)
H A Dintegrator.F2482 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dmd_run.F333 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, &
H A Dmd_vel_utils.F2194 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, &
H A Dfree_energy_methods.F149 nforce_eval = SIZE(force_env%sub_force_env)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F384 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F388 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, &

12