/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | force_fields_ext.F | 66 SUBROUTINE read_force_field_gromos(ff_type, para_env, mm_section) argument 70 TYPE(section_vals_type), POINTER :: mm_section local 314 SUBROUTINE read_force_field_charmm(ff_type, para_env, mm_section) argument 318 TYPE(section_vals_type), POINTER :: mm_section local 682 SUBROUTINE read_force_field_amber(ff_type, para_env, mm_section, particle_set) argument 686 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields.F | 86 … root_section, para_env, qmmm, qmmm_env, subsys_section, mm_section, & argument 99 TYPE(section_vals_type), POINTER :: subsys_section, mm_section local 210 SUBROUTINE print_pot_parameter_file(ff_type, mm_section) argument 213 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_pol_scf.F | 75 pv_g, pv_nonbond, mm_section, do_ipol) argument 90 TYPE(section_vals_type), POINTER :: mm_section local 141 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument 156 TYPE(section_vals_type), POINTER :: mm_section local 354 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument 369 TYPE(section_vals_type), POINTER :: mm_section local 673 … do_debug, atomic_kind_set, mm_section, efield0, efield1, efield2, forces_local, & argument 691 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields_util.F | 107 … qmmm_env, mm_section, subsys_section, shell_particle_set, core_particle_set, & argument 120 TYPE(section_vals_type), POINTER :: mm_section, subsys_section local 401 molecule_set, mm_section, charges) argument 406 TYPE(section_vals_type), POINTER :: mm_section local 497 SUBROUTINE clean_intra_force_kind(molecule_kind_set, mm_section) argument 500 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_neighbor_list_control.F | 76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument 85 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields_input.F | 88 SUBROUTINE read_force_field_section1(ff_section, mm_section, ff_type, para_env) argument 89 TYPE(section_vals_type), POINTER :: ff_section, mm_section local 570 SUBROUTINE read_eam_section(nonbonded, section, start, para_env, mm_section) argument 575 TYPE(section_vals_type), POINTER :: mm_section local 1939 SUBROUTINE read_force_field_section(ff_type, para_env, mm_section) argument 1942 TYPE(section_vals_type), POINTER :: mm_section local 1957 SUBROUTINE read_eam_data(eam, para_env, mm_section) argument 1960 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | manybody_potential.F | 74 particle_set, cell, pot_manybody, para_env, mm_section) argument 83 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_environment.F | 121 … TYPE(section_vals_type), POINTER :: cell_section, ewald_section, mm_section, & local
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H A D | fist_neighbor_lists.F | 100 … nonbonded, para_env, build_from_scratch, geo_check, mm_section, & argument 112 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_force.F | 154 TYPE(section_vals_type), POINTER :: force_env_section, mm_section, & local
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H A D | manybody_siepmann.F | 858 SUBROUTINE print_nr_ions_siepmann(nr_ions, mm_section, para_env, print_oh, & argument 861 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | ewalds_multipole.F | 124 efield2, iw, do_debug, atomic_kind_set, mm_section) argument 150 TYPE(section_vals_type), OPTIONAL, POINTER :: mm_section local 1910 atomic_kind_set, mm_section) argument 1924 TYPE(section_vals_type), POINTER :: mm_section local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | force_fields_ext.F | 66 SUBROUTINE read_force_field_gromos(ff_type, para_env, mm_section) argument 70 TYPE(section_vals_type), POINTER :: mm_section local 314 SUBROUTINE read_force_field_charmm(ff_type, para_env, mm_section) argument 318 TYPE(section_vals_type), POINTER :: mm_section local 682 SUBROUTINE read_force_field_amber(ff_type, para_env, mm_section, particle_set) argument 686 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields.F | 86 … root_section, para_env, qmmm, qmmm_env, subsys_section, mm_section, & argument 99 TYPE(section_vals_type), POINTER :: subsys_section, mm_section local 210 SUBROUTINE print_pot_parameter_file(ff_type, mm_section) argument 213 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_pol_scf.F | 75 pv_g, pv_nonbond, mm_section, do_ipol) argument 90 TYPE(section_vals_type), POINTER :: mm_section local 141 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument 156 TYPE(section_vals_type), POINTER :: mm_section local 354 … pot_nonbond, f_nonbond, fg_coulomb, use_virial, pv_g, pv_nonbond, mm_section) argument 369 TYPE(section_vals_type), POINTER :: mm_section local 673 … do_debug, atomic_kind_set, mm_section, efield0, efield1, efield2, forces_local, & argument 691 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields_util.F | 107 … qmmm_env, mm_section, subsys_section, shell_particle_set, core_particle_set, & argument 120 TYPE(section_vals_type), POINTER :: mm_section, subsys_section local 401 molecule_set, mm_section, charges) argument 406 TYPE(section_vals_type), POINTER :: mm_section local 497 SUBROUTINE clean_intra_force_kind(molecule_kind_set, mm_section) argument 500 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_neighbor_list_control.F | 76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument 85 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | force_fields_input.F | 88 SUBROUTINE read_force_field_section1(ff_section, mm_section, ff_type, para_env) argument 89 TYPE(section_vals_type), POINTER :: ff_section, mm_section local 570 SUBROUTINE read_eam_section(nonbonded, section, start, para_env, mm_section) argument 575 TYPE(section_vals_type), POINTER :: mm_section local 1939 SUBROUTINE read_force_field_section(ff_type, para_env, mm_section) argument 1942 TYPE(section_vals_type), POINTER :: mm_section local 1957 SUBROUTINE read_eam_data(eam, para_env, mm_section) argument 1960 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | manybody_potential.F | 74 particle_set, cell, pot_manybody, para_env, mm_section) argument 83 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_environment.F | 121 … TYPE(section_vals_type), POINTER :: cell_section, ewald_section, mm_section, & local
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H A D | fist_neighbor_lists.F | 100 … nonbonded, para_env, build_from_scratch, geo_check, mm_section, & argument 112 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | fist_force.F | 154 TYPE(section_vals_type), POINTER :: force_env_section, mm_section, & local
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H A D | manybody_siepmann.F | 858 SUBROUTINE print_nr_ions_siepmann(nr_ions, mm_section, para_env, print_oh, & argument 861 TYPE(section_vals_type), POINTER :: mm_section local
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H A D | ewalds_multipole.F | 121 efield2, iw, do_debug, atomic_kind_set, mm_section) argument 147 TYPE(section_vals_type), OPTIONAL, POINTER :: mm_section local 1906 atomic_kind_set, mm_section) argument 1920 TYPE(section_vals_type), POINTER :: mm_section local
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