| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_util.F | 106 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
222 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
316 SUBROUTINE apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos) argument
320 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
355 SUBROUTINE apply_qmmm_unwrap(subsys_mm, subsys_qm, qm_atom_index, saved_pos) argument
358 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
395 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
542 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
594 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_links_methods.F | 44 SUBROUTINE qmmm_link_Imomm_coord(qmmm_links, particles, qm_atom_index) argument
47 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
94 SUBROUTINE qmmm_link_Imomm_forces(qmmm_links, particles_qm, qm_atom_index) argument
97 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_init.F | 647 … qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, & argument
654 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_atom_index local
871 SUBROUTINE setup_qmmm_vars_mm(qmmm_section, qmmm_env, qm_atom_index, & argument
877 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_link_atoms local
1009 SUBROUTINE setup_qm_atom_list(qmmm_section, qm_atom_index, qm_atom_type, & argument
1012 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
1494 qm_atom_index, subsys_mm) argument
1498 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_topology_util.F | 122 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, qm_molecule_index local
|
| H A D | qmmm_force.F | 82 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmmx_force.F | 184 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_types_low.F | 217 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
245 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
|
| H A D | qmmm_create.F | 116 qm_atom_index local
|
| H A D | topology_util.F | 103 INTEGER, DIMENSION(:), POINTER :: mm_link_atoms, qm_atom_index local
|
| H A D | topology_generate_util.F | 198 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, wrk1, wrk2 local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_util.F | 106 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
222 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
316 SUBROUTINE apply_qmmm_wrap(subsys_mm, mm_cell, subsys_qm, qm_atom_index, saved_pos) argument
320 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
355 SUBROUTINE apply_qmmm_unwrap(subsys_mm, subsys_qm, qm_atom_index, saved_pos) argument
358 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
395 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
542 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
594 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_links_methods.F | 44 SUBROUTINE qmmm_link_Imomm_coord(qmmm_links, particles, qm_atom_index) argument
47 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
94 SUBROUTINE qmmm_link_Imomm_forces(qmmm_links, particles_qm, qm_atom_index) argument
97 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_init.F | 647 … qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, & argument
654 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_atom_index local
871 SUBROUTINE setup_qmmm_vars_mm(qmmm_section, qmmm_env, qm_atom_index, & argument
877 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, mm_link_atoms local
1009 SUBROUTINE setup_qm_atom_list(qmmm_section, qm_atom_index, qm_atom_type, & argument
1012 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: qm_atom_index local
1494 qm_atom_index, subsys_mm) argument
1498 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_topology_util.F | 122 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, qm_molecule_index local
|
| H A D | qmmm_force.F | 82 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmmx_force.F | 184 INTEGER, DIMENSION(:), POINTER :: qm_atom_index local
|
| H A D | qmmm_types_low.F | 217 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
245 INTEGER, DIMENSION(:), POINTER :: qm_atom_index component
|
| H A D | qmmm_create.F | 116 qm_atom_index local
|
| H A D | topology_util.F | 103 INTEGER, DIMENSION(:), POINTER :: mm_link_atoms, qm_atom_index local
|
| H A D | topology_generate_util.F | 198 INTEGER, DIMENSION(:), POINTER :: qm_atom_index, wrk1, wrk2 local
|