/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pwdft_environment_types.F | 107 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 …]
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H A D | pwdft_environment.F | 104 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 …]
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H A D | sirius_interface.F | 150 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 …]
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H A D | force_env_types.F | 143 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 …]
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H A D | f77_interface.F | 587 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)
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H A D | force_env_methods.F | 264 … 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pwdft_environment_types.F | 112 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 …]
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H A D | pwdft_environment.F | 104 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 …]
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H A D | sirius_interface.F | 167 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 …]
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H A D | force_env_types.F | 143 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 …]
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H A D | f77_interface.F | 585 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)
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H A D | force_env_methods.F | 273 … 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)
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