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Searched refs:qmmm_env_qm (Results 1 – 22 of 22) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqmmm_create.F214 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 …]
H A Dqmmm_init.F409 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 …]
H A Dqmmm_tb_coulomb.F104 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
H A Dqmmm_image_charge.F761 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)
H A Dqs_environment.F234 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
H A Dqs_ks_methods.F501 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)
H A Dqs_scf_output.F462 IF (qs_env%qmmm_env_qm%image_charge) THEN
483 IF (qs_env%qmmm_env_qm%image_charge) THEN
H A Dqs_collocate_density.F1073 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, &
H A Dqs_scf_initialization.F1064 IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN
1066 qmmm_env=qs_env%qmmm_env_qm)
H A Dqs_environment_types.F255 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm component
H A Dqs_ks_utils.F1084 IF (qs_env%qmmm_env_qm%image_charge) THEN
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqmmm_create.F214 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 …]
H A Dqmmm_init.F409 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 …]
H A Dqmmm_tb_coulomb.F104 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
H A Dqmmm_image_charge.F772 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)
H A Dqs_environment.F241 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
H A Dqs_collocate_density.F1037 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, &
H A Dqs_ks_methods.F510 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)
H A Dqs_scf_output.F473 IF (qs_env%qmmm_env_qm%image_charge) THEN
494 IF (qs_env%qmmm_env_qm%image_charge) THEN
H A Dqs_scf_initialization.F1088 IF (qs_env%qmmm .AND. qs_env%qmmm_env_qm%image_charge) THEN
1090 qmmm_env=qs_env%qmmm_env_qm)
H A Dqs_environment_types.F258 TYPE(qmmm_env_qm_type), POINTER :: qmmm_env_qm component
H A Dqs_ks_utils.F1090 IF (qs_env%qmmm_env_qm%image_charge) THEN