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Searched defs:shell_particle_set (Results 1 – 25 of 48) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dshell_opt.F63 …SUBROUTINE optimize_shell_core(force_env, particle_set, shell_particle_set, core_particle_set, glo… argument
65 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
184 shell_particle_set, core_particle_set, para_env, optimize) argument
188 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
H A Dintegrator_utils.F263 SUBROUTINE update_dealloc_tmp(tmp, particle_set, shell_particle_set, & argument
268 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
1133 core_particle_set, shell_particle_set, nparticle_kind, & argument
1140 shell_particle_set local
1339 core_particle_set, shell_particle_set, nparticle_kind, & argument
1346 shell_particle_set local
1563 … particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt) argument
1573 shell_particle_set local
1677 … particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt) argument
1685 shell_particle_set local
H A Dintegrator.F415 shell_particle_set local
617 shell_particle_set local
744 shell_particle_set local
954 shell_particle_set local
1204 shell_particle_set local
1670 shell_particle_set local
1916 shell_particle_set local
2172 shell_particle_set local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dshell_opt.F63 …SUBROUTINE optimize_shell_core(force_env, particle_set, shell_particle_set, core_particle_set, glo… argument
65 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
184 shell_particle_set, core_particle_set, para_env, optimize) argument
188 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
H A Dintegrator_utils.F263 SUBROUTINE update_dealloc_tmp(tmp, particle_set, shell_particle_set, & argument
268 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, & local
1133 core_particle_set, shell_particle_set, nparticle_kind, & argument
1140 shell_particle_set local
1339 core_particle_set, shell_particle_set, nparticle_kind, & argument
1346 shell_particle_set local
1563 … particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt) argument
1573 shell_particle_set local
1677 … particle_set, core_particle_set, shell_particle_set, nparticle_kind, shell_adiabatic, npt) argument
1685 shell_particle_set local
H A Dintegrator.F417 shell_particle_set local
619 shell_particle_set local
746 shell_particle_set local
958 shell_particle_set local
1210 shell_particle_set local
1678 shell_particle_set local
1924 shell_particle_set local
2180 shell_particle_set local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dcsvr_system_dynamics.F100 shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
109 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
162 group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
169 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dextended_system_dynamics.F104 shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
113 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
161 group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
168 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dthermostat_methods.F563 group, shell_adiabatic, shell_particle_set, & argument
574 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
627 … local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, & argument
635 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dgle_system_dynamics.F73 … group, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
82 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dcsvr_system_dynamics.F100 shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
109 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
162 group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
169 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dextended_system_dynamics.F104 shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
113 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
161 group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel) argument
168 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dthermostat_methods.F563 group, shell_adiabatic, shell_particle_set, & argument
574 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
627 … local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, & argument
635 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields.F87 shell_particle_set, core_particle_set, cell) argument
100 TYPE(particle_type), DIMENSION(:), POINTER :: shell_particle_set, core_particle_set local
H A Dfist_neighbor_list_control.F76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
86 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Datoms_input.F264 SUBROUTINE read_shell_coord_input(particle_set, shell_particle_set, cell, & argument
267 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set local
H A Dfist_environment_types.F156 qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, & argument
176 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dfist_intra_force.F80 … local_molecules, particle_set, shell_particle_set, core_particle_set, & argument
89 … TYPE(particle_type), POINTER :: particle_set(:), shell_particle_set(:), & local
H A Dfist_nonbond_force.F645 … shell_particle_set, core_particle_set, atprop_env, cell, use_virial) argument
654 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
1010 … core_particle_set, shell_particle_set, i, shell_adiabatic, alpha, q1, q2, & argument
1016 shell_particle_set(:) local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields.F87 shell_particle_set, core_particle_set, cell) argument
100 TYPE(particle_type), DIMENSION(:), POINTER :: shell_particle_set, core_particle_set local
H A Dfist_neighbor_list_control.F76 cell, fist_nonbond_env, para_env, mm_section, shell_particle_set, & argument
86 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Datoms_input.F264 SUBROUTINE read_shell_coord_input(particle_set, shell_particle_set, cell, & argument
267 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set local
H A Dfist_environment_types.F156 qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, & argument
176 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
H A Dfist_intra_force.F80 … local_molecules, particle_set, shell_particle_set, core_particle_set, & argument
89 … TYPE(particle_type), POINTER :: particle_set(:), shell_particle_set(:), & local
H A Dfist_nonbond_force.F645 … shell_particle_set, core_particle_set, atprop_env, cell, use_virial) argument
654 TYPE(particle_type), OPTIONAL, POINTER :: shell_particle_set(:), & local
1010 … core_particle_set, shell_particle_set, i, shell_adiabatic, alpha, q1, q2, & argument
1016 shell_particle_set(:) local

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