| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_topology_util.F | 46 SUBROUTINE qmmm_coordinate_control(topology, qmmm_env, subsys_section) argument
50 TYPE(section_vals_type), POINTER :: subsys_section local
110 qmmm_env, subsys_section) argument
114 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | topology.F | 122 … force_env_section, subsys_section, use_motion_section, exclusions, elkind) argument
134 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
282 SUBROUTINE connectivity_control(topology, para_env, qmmm, qmmm_env, subsys_section, & argument
289 TYPE(section_vals_type), POINTER :: subsys_section, force_env_section local
448 subsys_section) argument
454 TYPE(section_vals_type), POINTER :: subsys_section local
518 SUBROUTINE coordinate_control(topology, root_section, para_env, subsys_section) argument
523 TYPE(section_vals_type), POINTER :: subsys_section local
637 SUBROUTINE setup_cell_muc(cell_muc, cell, subsys_section) argument
640 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | eip_environment.F | 70 subsys_section) argument
74 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
134 SUBROUTINE eip_init_subsys(eip_env, subsys, cell, cell_ref, use_ref_cell, subsys_section) argument
139 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | qs_interactions.F | 451 subsys_section) argument
456 TYPE(section_vals_type), POINTER :: subsys_section local
500 SUBROUTINE write_kind_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
504 TYPE(section_vals_type), POINTER :: subsys_section local
560 TYPE(section_vals_type), POINTER :: subsys_section local
617 TYPE(section_vals_type), POINTER :: subsys_section local
805 SUBROUTINE write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
809 TYPE(section_vals_type), POINTER :: subsys_section local
858 TYPE(section_vals_type), POINTER :: subsys_section local
899 SUBROUTINE write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
[all …]
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| H A D | qmmmx_create.F | 50 force_env_section, subsys_section, use_motion_section) argument
55 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | embed_environment.F | 72 TYPE(section_vals_type), POINTER :: cell_section, subsys_section local
118 force_env_section, subsys_section) argument
123 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | mixed_environment.F | 74 TYPE(section_vals_type), POINTER :: cell_section, subsys_section local
121 force_env_section, subsys_section) argument
126 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | fist_main.F | 64 … qmmm, qmmm_env, force_env_section, subsys_section, use_motion_section, prev_subsys) argument
71 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | topology_xyz.F | 49 SUBROUTINE read_coordinate_xyz(topology, para_env, subsys_section) argument
52 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | topology_psf.F | 77 SUBROUTINE read_topology_psf(filename, topology, para_env, subsys_section, psf_type) argument
81 TYPE(section_vals_type), POINTER :: subsys_section local
415 SUBROUTINE psf_post_process(topology, subsys_section) argument
417 TYPE(section_vals_type), POINTER :: subsys_section local
562 SUBROUTINE idm_psf(topology, section, subsys_section) argument
564 TYPE(section_vals_type), POINTER :: section, subsys_section local
721 SUBROUTINE write_topology_psf(file_unit, topology, subsys_section, force_env_section) argument
724 TYPE(section_vals_type), POINTER :: subsys_section, force_env_section local
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| H A D | topology_pdb.F | 99 SUBROUTINE read_coordinate_pdb(topology, para_env, subsys_section) argument
102 TYPE(section_vals_type), POINTER :: subsys_section local
279 SUBROUTINE write_coordinate_pdb(file_unit, topology, subsys_section) argument
283 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | topology_multiple_unit_cell.F | 41 SUBROUTINE topology_muc(topology, subsys_section) argument
43 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | input_cp2k_binary_restarts.F | 68 subsys_section, binary_file_read) argument
73 TYPE(section_vals_type), POINTER :: subsys_section local
296 subsys_section, binary_file_read) argument
300 TYPE(section_vals_type), POINTER :: root_section, subsys_section local
493 subsys_section, binary_file_read) argument
499 TYPE(section_vals_type), POINTER :: subsys_section local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_topology_util.F | 46 SUBROUTINE qmmm_coordinate_control(topology, qmmm_env, subsys_section) argument
50 TYPE(section_vals_type), POINTER :: subsys_section local
110 qmmm_env, subsys_section) argument
114 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | topology.F | 122 … force_env_section, subsys_section, use_motion_section, exclusions, elkind) argument
134 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
282 SUBROUTINE connectivity_control(topology, para_env, qmmm, qmmm_env, subsys_section, & argument
289 TYPE(section_vals_type), POINTER :: subsys_section, force_env_section local
448 subsys_section) argument
454 TYPE(section_vals_type), POINTER :: subsys_section local
518 SUBROUTINE coordinate_control(topology, root_section, para_env, subsys_section) argument
523 TYPE(section_vals_type), POINTER :: subsys_section local
637 SUBROUTINE setup_cell_muc(cell_muc, cell, subsys_section) argument
640 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | eip_environment.F | 70 subsys_section) argument
74 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
134 SUBROUTINE eip_init_subsys(eip_env, subsys, cell, cell_ref, use_ref_cell, subsys_section) argument
139 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | qs_interactions.F | 448 subsys_section) argument
453 TYPE(section_vals_type), POINTER :: subsys_section local
497 SUBROUTINE write_kind_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
501 TYPE(section_vals_type), POINTER :: subsys_section local
557 TYPE(section_vals_type), POINTER :: subsys_section local
614 TYPE(section_vals_type), POINTER :: subsys_section local
802 SUBROUTINE write_ppl_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
806 TYPE(section_vals_type), POINTER :: subsys_section local
855 TYPE(section_vals_type), POINTER :: subsys_section local
896 SUBROUTINE write_paw_radii(atomic_kind_set, qs_kind_set, subsys_section) argument
[all …]
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| H A D | qmmmx_create.F | 50 force_env_section, subsys_section, use_motion_section) argument
55 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | embed_environment.F | 72 TYPE(section_vals_type), POINTER :: cell_section, subsys_section local
118 force_env_section, subsys_section) argument
123 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | mixed_environment.F | 74 TYPE(section_vals_type), POINTER :: cell_section, subsys_section local
121 force_env_section, subsys_section) argument
126 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | topology_xyz.F | 49 SUBROUTINE read_coordinate_xyz(topology, para_env, subsys_section) argument
52 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | fist_main.F | 64 … qmmm, qmmm_env, force_env_section, subsys_section, use_motion_section, prev_subsys) argument
71 TYPE(section_vals_type), POINTER :: force_env_section, subsys_section local
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| H A D | topology_psf.F | 77 SUBROUTINE read_topology_psf(filename, topology, para_env, subsys_section, psf_type) argument
81 TYPE(section_vals_type), POINTER :: subsys_section local
415 SUBROUTINE psf_post_process(topology, subsys_section) argument
417 TYPE(section_vals_type), POINTER :: subsys_section local
562 SUBROUTINE idm_psf(topology, section, subsys_section) argument
564 TYPE(section_vals_type), POINTER :: section, subsys_section local
721 SUBROUTINE write_topology_psf(file_unit, topology, subsys_section, force_env_section) argument
724 TYPE(section_vals_type), POINTER :: subsys_section, force_env_section local
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| H A D | topology_pdb.F | 99 SUBROUTINE read_coordinate_pdb(topology, para_env, subsys_section) argument
102 TYPE(section_vals_type), POINTER :: subsys_section local
279 SUBROUTINE write_coordinate_pdb(file_unit, topology, subsys_section) argument
283 TYPE(section_vals_type), POINTER :: subsys_section local
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| H A D | topology_multiple_unit_cell.F | 41 SUBROUTINE topology_muc(topology, subsys_section) argument
43 TYPE(section_vals_type), POINTER :: subsys_section local
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