Home
last modified time | relevance | path

Searched defs:mm_section (Results 1 – 24 of 24) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_ext.F66 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
H A Dforce_fields.F86 … 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
H A Dfist_pol_scf.F75 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
H A Dforce_fields_util.F107 … 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
H A Dfist_neighbor_list_control.F76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
85 TYPE(section_vals_type), POINTER :: mm_section local
H A Dforce_fields_input.F88 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
H A Dmanybody_potential.F74 particle_set, cell, pot_manybody, para_env, mm_section) argument
83 TYPE(section_vals_type), POINTER :: mm_section local
H A Dfist_environment.F121 … TYPE(section_vals_type), POINTER :: cell_section, ewald_section, mm_section, & local
H A Dfist_neighbor_lists.F100 … nonbonded, para_env, build_from_scratch, geo_check, mm_section, & argument
112 TYPE(section_vals_type), POINTER :: mm_section local
H A Dfist_force.F154 TYPE(section_vals_type), POINTER :: force_env_section, mm_section, & local
H A Dmanybody_siepmann.F858 SUBROUTINE print_nr_ions_siepmann(nr_ions, mm_section, para_env, print_oh, & argument
861 TYPE(section_vals_type), POINTER :: mm_section local
H A Dewalds_multipole.F124 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
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_ext.F66 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
H A Dforce_fields.F86 … 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
H A Dfist_pol_scf.F75 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
H A Dforce_fields_util.F107 … 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
H A Dfist_neighbor_list_control.F76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
85 TYPE(section_vals_type), POINTER :: mm_section local
H A Dforce_fields_input.F88 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
H A Dmanybody_potential.F74 particle_set, cell, pot_manybody, para_env, mm_section) argument
83 TYPE(section_vals_type), POINTER :: mm_section local
H A Dfist_environment.F121 … TYPE(section_vals_type), POINTER :: cell_section, ewald_section, mm_section, & local
H A Dfist_neighbor_lists.F100 … nonbonded, para_env, build_from_scratch, geo_check, mm_section, & argument
112 TYPE(section_vals_type), POINTER :: mm_section local
H A Dfist_force.F154 TYPE(section_vals_type), POINTER :: force_env_section, mm_section, & local
H A Dmanybody_siepmann.F858 SUBROUTINE print_nr_ions_siepmann(nr_ions, mm_section, para_env, print_oh, & argument
861 TYPE(section_vals_type), POINTER :: mm_section local
H A Dewalds_multipole.F121 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