Home
last modified time | relevance | path

Searched refs:pwdft_env (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpwdft_environment_types.F107 CPASSERT(ASSOCIATED(pwdft_env))
109 pwdft_env%ref_count = pwdft_env%ref_count + 1
130 pwdft_env%ref_count = pwdft_env%ref_count - 1
143 DEALLOCATE (pwdft_env)
146 NULLIFY (pwdft_env)
293 NULLIFY (pwdft_env%para_env)
304 NULLIFY (pwdft_env%forces)
306 pwdft_env%stress = 0.0_dp
307 pwdft_env%sctx = C_NULL_PTR
327 ALLOCATE (pwdft_env)
[all …]
H A Dpwdft_environment.F104 CPASSERT(ASSOCIATED(pwdft_env))
115 CALL pwdft_env_set(pwdft_env=pwdft_env, pwdft_input=pwdft_section, &
119 CALL pwdft_env_set(pwdft_env=pwdft_env, para_env=para_env)
149 CALL pwdft_env_set(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
152 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
172 ALLOCATE (pwdft_env%energy)
175 pwdft_env%stress(1:3, 1:3) = 0.0_dp
232 CPASSERT(ASSOCIATED(pwdft_env))
256 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
257 CALL pwdft_env_get(pwdft_env=pwdft_env, forces=force)
[all …]
H A Dsirius_interface.F150 CPASSERT(ASSOCIATED(pwdft_env))
158 CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_section, xc_input=xc_section)
222 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
450 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
584 CALL pwdft_env_get(pwdft_env=pwdft_env, gs_handler=gs_handler)
586 CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
593 CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)
613 CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
656 MARK_USED(pwdft_env)
670 MARK_USED(pwdft_env)
[all …]
H A Dforce_env_types.F143 TYPE(pwdft_environment_type), POINTER :: pwdft_env component
243 CALL pwdft_env_release(force_env%pwdft_env)
255 CPASSERT(.NOT. ASSOCIATED(force_env%pwdft_env))
305 … qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, & argument
324 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env local
351 CPASSERT(.NOT. PRESENT(pwdft_env))
382 CPASSERT(ASSOCIATED(force_env%pwdft_env))
385 CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
386 CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
430 IF (PRESENT(pwdft_env)) THEN
[all …]
H A Df77_interface.F587 TYPE(pwdft_environment_type), POINTER :: pwdft_env local
599 fp_env, eip_env, pwdft_env, mixed_env, qs_env, qmmm_env, embed_env)
817 CALL pwdft_env_create(pwdft_env)
818 … CALL pwdft_init(pwdft_env, root_section, my_para_env, force_env_section=force_env_section, &
820 … CALL force_env_create(my_force_env, root_section, pwdft_env=pwdft_env, para_env=my_para_env, &
822 CALL pwdft_env_release(pwdft_env)
H A Dforce_env_methods.F264 … CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces,.NOT. virial%pv_numer)
266 CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces, .FALSE.)
715 … qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, & argument
730 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env local
744 force_env%embed_env, force_env%pwdft_env, force_env%root_section)
777 IF (PRESENT(pwdft_env)) THEN
778 CPASSERT(ASSOCIATED(pwdft_env))
781 force_env%pwdft_env => pwdft_env
782 CALL pwdft_env_retain(pwdft_env)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpwdft_environment_types.F112 CPASSERT(ASSOCIATED(pwdft_env))
114 pwdft_env%ref_count = pwdft_env%ref_count + 1
135 pwdft_env%ref_count = pwdft_env%ref_count - 1
154 DEALLOCATE (pwdft_env)
157 NULLIFY (pwdft_env)
304 NULLIFY (pwdft_env%para_env)
315 NULLIFY (pwdft_env%forces)
317 pwdft_env%stress = 0.0_dp
318 pwdft_env%sctx = C_NULL_PTR
338 ALLOCATE (pwdft_env)
[all …]
H A Dpwdft_environment.F104 CPASSERT(ASSOCIATED(pwdft_env))
115 CALL pwdft_env_set(pwdft_env=pwdft_env, pwdft_input=pwdft_section, &
119 CALL pwdft_env_set(pwdft_env=pwdft_env, para_env=para_env)
149 CALL pwdft_env_set(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
152 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
172 ALLOCATE (pwdft_env%energy)
175 pwdft_env%stress(1:3, 1:3) = 0.0_dp
232 CPASSERT(ASSOCIATED(pwdft_env))
256 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
257 CALL pwdft_env_get(pwdft_env=pwdft_env, forces=force)
[all …]
H A Dsirius_interface.F167 CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_section, xc_input=xc_section)
229 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
457 CALL pwdft_env_get(pwdft_env=pwdft_env, qs_subsys=qs_subsys)
593 CALL pwdft_env_get(pwdft_env=pwdft_env, gs_handler=gs_handler)
595 CALL pwdft_env_get(pwdft_env=pwdft_env, energy=energy)
602 CALL pwdft_env_get(pwdft_env=pwdft_env, forces=forces)
622 CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
625 CALL pwdft_env_get(pwdft_env=pwdft_env, pwdft_input=pwdft_input)
808 MARK_USED(pwdft_env)
822 MARK_USED(pwdft_env)
[all …]
H A Dforce_env_types.F143 TYPE(pwdft_environment_type), POINTER :: pwdft_env component
243 CALL pwdft_env_release(force_env%pwdft_env)
255 CPASSERT(.NOT. ASSOCIATED(force_env%pwdft_env))
305 … qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, & argument
324 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env local
351 CPASSERT(.NOT. PRESENT(pwdft_env))
382 CPASSERT(ASSOCIATED(force_env%pwdft_env))
385 CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
386 CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
430 IF (PRESENT(pwdft_env)) THEN
[all …]
H A Df77_interface.F585 TYPE(pwdft_environment_type), POINTER :: pwdft_env local
597 fp_env, eip_env, pwdft_env, mixed_env, qs_env, qmmm_env, embed_env)
815 CALL pwdft_env_create(pwdft_env)
816 … CALL pwdft_init(pwdft_env, root_section, my_para_env, force_env_section=force_env_section, &
818 … CALL force_env_create(my_force_env, root_section, pwdft_env=pwdft_env, para_env=my_para_env, &
820 CALL pwdft_env_release(pwdft_env)
H A Dforce_env_methods.F273 … CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces,.NOT. virial%pv_numer)
275 CALL pwdft_calc_energy_force(force_env%pwdft_env, calculate_forces, .FALSE.)
753 … qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, & argument
768 TYPE(pwdft_environment_type), OPTIONAL, POINTER :: pwdft_env local
782 force_env%embed_env, force_env%pwdft_env, force_env%root_section)
815 IF (PRESENT(pwdft_env)) THEN
816 CPASSERT(ASSOCIATED(pwdft_env))
819 force_env%pwdft_env => pwdft_env
820 CALL pwdft_env_retain(pwdft_env)