/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qmmm_create.F | 214 qmmm_env_qm%periodic = explicit 216 IF (qmmm_env_qm%periodic) qmmm_env_qm%multipole = .TRUE. 221 IF (qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole) CALL cite_reference(Laino2006) 223 IF (qmmm_env_qm%periodic) & 260 qmmm_env_qm%num_image_mm_atoms = SIZE(qmmm_env_qm%image_charge_pot%image_mm_list) 354 cell=qm_cell_small, qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, & 359 IF (qmmm_env_qm%periodic) THEN 377 CALL qmmm_init_gaussian_type(qmmm_env_qm=qmmm_env_qm, & 388 CALL qmmm_init_potential(qmmm_env_qm=qmmm_env_qm, & 402 CALL qmmm_init_periodic_potential(qmmm_env_qm=qmmm_env_qm, & [all …]
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H A D | qmmm_init.F | 409 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 460 qmmm_env_qm%maxradius => maxradius 494 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 551 IF (qmmm_env_qm%periodic) THEN 559 CALL qmmm_ewald_potential_init(qmmm_env_qm%ewald_env, qmmm_env_qm%ewald_pw, & 563 CALL qmmm_ewald_potential_init(qmmm_env_qm%ewald_env, qmmm_env_qm%ewald_pw, & 584 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, & 585 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local) 587 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 601 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, & [all …]
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H A D | qmmm_tb_coulomb.F | 104 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm local 140 qmmm_env_qm => qs_env%qmmm_env_qm 141 ewald_env => qmmm_env_qm%ewald_env 142 ewald_pw => qmmm_env_qm%ewald_pw
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H A D | qmmm_image_charge.F | 761 CALL integrate_potential_ga_rspace(vb_rspace, qs_env%qmmm_env_qm, & 934 en_external = qs_env%qmmm_env_qm%image_charge_pot%V0*total_rho_metal 1150 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1166 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1204 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1205 normalize_factor = SQRT((qs_env%qmmm_env_qm%image_charge_pot%eta/pi)**3) 1223 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom)
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H A D | qs_environment.F | 234 qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section) argument 244 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm local 285 IF (PRESENT(qmmm_env_qm)) THEN 286 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. & 287 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN 289 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole 291 qs_env%qmmm_env_qm => qmmm_env_qm
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H A D | qs_ks_methods.F | 501 IF (qs_env%qmmm_env_qm%image_charge) THEN 505 qmmm_env=qs_env%qmmm_env_qm, & 514 forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, & 515 qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
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H A D | qs_scf_output.F | 462 IF (qs_env%qmmm_env_qm%image_charge) THEN 483 IF (qs_env%qmmm_env_qm%image_charge) THEN
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H A D | qs_collocate_density.F | 1073 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1074 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell) 1077 CALL collocate_pgf_product_rspace(0, qs_env%qmmm_env_qm%image_charge_pot%eta, & 1152 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1173 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1174 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell) 1178 0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
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H A D | qs_scf_initialization.F | 1064 IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN 1066 qmmm_env=qs_env%qmmm_env_qm)
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H A D | qs_environment_types.F | 255 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm component
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H A D | qs_ks_utils.F | 1084 IF (qs_env%qmmm_env_qm%image_charge) THEN
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qmmm_create.F | 214 qmmm_env_qm%periodic = explicit 216 IF (qmmm_env_qm%periodic) qmmm_env_qm%multipole = .TRUE. 221 IF (qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole) CALL cite_reference(Laino2006) 223 IF (qmmm_env_qm%periodic) & 260 qmmm_env_qm%num_image_mm_atoms = SIZE(qmmm_env_qm%image_charge_pot%image_mm_list) 354 cell=qm_cell_small, qmmm=.TRUE., qmmm_env_qm=qmmm_env_qm, & 359 IF (qmmm_env_qm%periodic) THEN 377 CALL qmmm_init_gaussian_type(qmmm_env_qm=qmmm_env_qm, & 388 CALL qmmm_init_potential(qmmm_env_qm=qmmm_env_qm, & 402 CALL qmmm_init_periodic_potential(qmmm_env_qm=qmmm_env_qm, & [all …]
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H A D | qmmm_init.F | 409 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 460 qmmm_env_qm%maxradius => maxradius 494 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 551 IF (qmmm_env_qm%periodic) THEN 559 CALL qmmm_ewald_potential_init(qmmm_env_qm%ewald_env, qmmm_env_qm%ewald_pw, & 563 CALL qmmm_ewald_potential_init(qmmm_env_qm%ewald_env, qmmm_env_qm%ewald_pw, & 584 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, & 585 … ncpl=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts_local) 587 IF (qmmm_env_qm%move_mm_charges .OR. qmmm_env_qm%add_mm_charges) THEN 601 … ncp=qmmm_env_qm%aug_pools(SIZE(qmmm_env_qm%aug_pools))%pool%pw_grid%npts, & [all …]
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H A D | qmmm_tb_coulomb.F | 104 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm local 140 qmmm_env_qm => qs_env%qmmm_env_qm 141 ewald_env => qmmm_env_qm%ewald_env 142 ewald_pw => qmmm_env_qm%ewald_pw
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H A D | qmmm_image_charge.F | 772 CALL integrate_potential_ga_rspace(vb_rspace, qs_env%qmmm_env_qm, & 945 en_external = qs_env%qmmm_env_qm%image_charge_pot%V0*total_rho_metal 1161 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1177 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1215 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1216 normalize_factor = SQRT((qs_env%qmmm_env_qm%image_charge_pot%eta/pi)**3) 1234 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom)
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H A D | qs_environment.F | 241 qmmm, qmmm_env_qm, force_env_section, subsys_section, use_motion_section) argument 251 TYPE(qmmm_env_qm_type), OPTIONAL, POINTER :: qmmm_env_qm local 294 IF (PRESENT(qmmm_env_qm)) THEN 295 IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss .OR. & 296 qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave) THEN 298 qmmm_decoupl = my_qmmm .AND. qmmm_env_qm%periodic .AND. qmmm_env_qm%multipole 300 qs_env%qmmm_env_qm => qmmm_env_qm
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H A D | qs_collocate_density.F | 1037 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1038 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell) 1043 zetp=qs_env%qmmm_env_qm%image_charge_pot%eta, & 1048 CALL collocate_pgf_product(0, qs_env%qmmm_env_qm%image_charge_pot%eta, & 1122 natom = SIZE(qs_env%qmmm_env_qm%image_charge_pot%image_mm_list) 1143 atom_a = qs_env%qmmm_env_qm%image_charge_pot%image_mm_list(iatom) 1144 ra(:) = pbc(qs_env%qmmm_env_qm%image_charge_pot%particles_all(atom_a)%r, cell) 1149 zetp=qs_env%qmmm_env_qm%image_charge_pot%eta, & 1155 0, qs_env%qmmm_env_qm%image_charge_pot%eta, &
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H A D | qs_ks_methods.F | 510 IF (qs_env%qmmm_env_qm%image_charge) THEN 514 qmmm_env=qs_env%qmmm_env_qm, & 523 forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, & 524 qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
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H A D | qs_scf_output.F | 473 IF (qs_env%qmmm_env_qm%image_charge) THEN 494 IF (qs_env%qmmm_env_qm%image_charge) THEN
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H A D | qs_scf_initialization.F | 1088 IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN 1090 qmmm_env=qs_env%qmmm_env_qm)
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H A D | qs_environment_types.F | 258 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm component
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H A D | qs_ks_utils.F | 1090 IF (qs_env%qmmm_env_qm%image_charge) THEN
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