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Searched defs:simpar (Results 1 – 25 of 69) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/
H A Dcsvr_system_init.F48 SUBROUTINE initialize_csvr_baro(simpar, csvr, csvr_section) argument
50 TYPE(simpar_type), POINTER :: simpar local
75 SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, & argument
80 TYPE(simpar_type), POINTER :: simpar local
111 SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, & argument
116 TYPE(simpar_type), POINTER :: simpar local
H A Dcsvr_system_mapping.F52 SUBROUTINE csvr_to_barostat_mapping(simpar, csvr) argument
53 TYPE(simpar_type), POINTER :: simpar local
107 SUBROUTINE csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
111 TYPE(simpar_type), POINTER :: simpar local
197 para_env, natoms_local, simpar, sum_of_thermostats, gci, shell) argument
207 TYPE(simpar_type), POINTER :: simpar local
253 SUBROUTINE csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument
257 TYPE(simpar_type), POINTER :: simpar local
H A Dextended_system_mapping.F58 SUBROUTINE nhc_to_barostat_mapping(simpar, nhc) argument
60 TYPE(simpar_type), POINTER :: simpar local
132 SUBROUTINE nhc_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
136 TYPE(simpar_type), POINTER :: simpar local
247 TYPE(simpar_type), POINTER :: simpar local
300 SUBROUTINE nhc_to_particle_mapping_slow(thermostat_info, simpar, local_molecules, & argument
304 TYPE(simpar_type), POINTER :: simpar local
400 TYPE(simpar_type), POINTER :: simpar local
508 TYPE(simpar_type), POINTER :: simpar local
560 SUBROUTINE nhc_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument
[all …]
H A Dbarostat_utils.F53 SUBROUTINE get_baro_energies(cell, simpar, npt, baro_kin, baro_pot) argument
56 TYPE(simpar_type), INTENT(IN) :: simpar local
101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument
103 TYPE(simpar_type), INTENT(IN) :: simpar local
H A Dal_system_mapping.F54 SUBROUTINE al_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
58 TYPE(simpar_type), POINTER :: simpar local
144 para_env, natoms_local, simpar, sum_of_thermostats, gci, shell) argument
154 TYPE(simpar_type), POINTER :: simpar local
H A Dextended_system_init.F70 SUBROUTINE initialize_npt(simpar, globenv, npt_info, cell, work_section) argument
72 TYPE(simpar_type), POINTER :: simpar local
173 TYPE(simpar_type), POINTER :: simpar local
234 SUBROUTINE initialize_nhc_slow(thermostat_info, simpar, local_molecules, & argument
239 TYPE(simpar_type), POINTER :: simpar local
301 SUBROUTINE initialize_nhc_fast(thermostat_info, simpar, local_molecules, & argument
306 TYPE(simpar_type), POINTER :: simpar local
369 SUBROUTINE initialize_nhc_part(thermostat_info, simpar, local_molecules, & argument
374 TYPE(simpar_type), POINTER :: simpar local
439 SUBROUTINE initialize_nhc_shell(thermostat_info, simpar, local_molecules, & argument
[all …]
H A Dbarostat_types.F76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument
81 TYPE(simpar_type), POINTER :: simpar local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/
H A Dcsvr_system_init.F48 SUBROUTINE initialize_csvr_baro(simpar, csvr, csvr_section) argument
50 TYPE(simpar_type), POINTER :: simpar local
75 SUBROUTINE initialize_csvr_part(thermostat_info, simpar, local_molecules, & argument
80 TYPE(simpar_type), POINTER :: simpar local
111 SUBROUTINE initialize_csvr_shell(thermostat_info, simpar, local_molecules, & argument
116 TYPE(simpar_type), POINTER :: simpar local
H A Dcsvr_system_mapping.F52 SUBROUTINE csvr_to_barostat_mapping(simpar, csvr) argument
53 TYPE(simpar_type), POINTER :: simpar local
107 SUBROUTINE csvr_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
111 TYPE(simpar_type), POINTER :: simpar local
197 para_env, natoms_local, simpar, sum_of_thermostats, gci, shell) argument
207 TYPE(simpar_type), POINTER :: simpar local
253 SUBROUTINE csvr_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument
257 TYPE(simpar_type), POINTER :: simpar local
H A Dextended_system_mapping.F58 SUBROUTINE nhc_to_barostat_mapping(simpar, nhc) argument
60 TYPE(simpar_type), POINTER :: simpar local
132 SUBROUTINE nhc_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
136 TYPE(simpar_type), POINTER :: simpar local
247 TYPE(simpar_type), POINTER :: simpar local
300 SUBROUTINE nhc_to_particle_mapping_slow(thermostat_info, simpar, local_molecules, & argument
304 TYPE(simpar_type), POINTER :: simpar local
400 TYPE(simpar_type), POINTER :: simpar local
508 TYPE(simpar_type), POINTER :: simpar local
560 SUBROUTINE nhc_to_shell_mapping(thermostat_info, simpar, local_molecules, & argument
[all …]
H A Dbarostat_utils.F53 SUBROUTINE get_baro_energies(cell, simpar, npt, baro_kin, baro_pot) argument
56 TYPE(simpar_type), INTENT(IN) :: simpar local
101 SUBROUTINE print_barostat_status(barostat, simpar, my_pos, my_act, cell, itimes, time) argument
103 TYPE(simpar_type), INTENT(IN) :: simpar local
H A Dal_system_mapping.F54 SUBROUTINE al_to_particle_mapping(thermostat_info, simpar, local_molecules, & argument
58 TYPE(simpar_type), POINTER :: simpar local
144 para_env, natoms_local, simpar, sum_of_thermostats, gci, shell) argument
154 TYPE(simpar_type), POINTER :: simpar local
H A Dextended_system_init.F71 SUBROUTINE initialize_npt(simpar, globenv, npt_info, cell, work_section) argument
73 TYPE(simpar_type), POINTER :: simpar local
174 TYPE(simpar_type), POINTER :: simpar local
235 SUBROUTINE initialize_nhc_slow(thermostat_info, simpar, local_molecules, & argument
240 TYPE(simpar_type), POINTER :: simpar local
302 SUBROUTINE initialize_nhc_fast(thermostat_info, simpar, local_molecules, & argument
307 TYPE(simpar_type), POINTER :: simpar local
370 SUBROUTINE initialize_nhc_part(thermostat_info, simpar, local_molecules, & argument
375 TYPE(simpar_type), POINTER :: simpar local
440 SUBROUTINE initialize_nhc_shell(thermostat_info, simpar, local_molecules, & argument
[all …]
H A Dbarostat_types.F76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument
81 TYPE(simpar_type), POINTER :: simpar local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dsimpar_methods.F60 SUBROUTINE read_md_section(simpar, motion_section, md_section) argument
61 TYPE(simpar_type), POINTER :: simpar local
264 SUBROUTINE read_md_low(simpar, motion_section, md_section) argument
265 TYPE(simpar_type), POINTER :: simpar local
H A Dthermal_region_utils.F74 SUBROUTINE create_thermal_regions(thermal_regions, md_section, simpar, force_env) argument
77 TYPE(simpar_type), POINTER :: simpar local
273 SUBROUTINE print_thermal_regions_langevin(thermal_regions, simpar, pos, act) argument
275 TYPE(simpar_type), POINTER :: simpar local
H A Dmd_environment_types.F75 TYPE(simpar_type), POINTER :: simpar component
214 SUBROUTINE get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, & argument
224 TYPE(simpar_type), OPTIONAL, POINTER :: simpar local
318 SUBROUTINE set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, & argument
326 TYPE(simpar_type), OPTIONAL, POINTER :: simpar local
H A Dvelocity_verlet_control.F53 TYPE(simpar_type), POINTER :: simpar local
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dsimpar_methods.F60 SUBROUTINE read_md_section(simpar, motion_section, md_section) argument
61 TYPE(simpar_type), POINTER :: simpar local
264 SUBROUTINE read_md_low(simpar, motion_section, md_section) argument
265 TYPE(simpar_type), POINTER :: simpar local
H A Dthermal_region_utils.F74 SUBROUTINE create_thermal_regions(thermal_regions, md_section, simpar, force_env) argument
77 TYPE(simpar_type), POINTER :: simpar local
273 SUBROUTINE print_thermal_regions_langevin(thermal_regions, simpar, pos, act) argument
275 TYPE(simpar_type), POINTER :: simpar local
H A Dmd_environment_types.F75 TYPE(simpar_type), POINTER :: simpar component
214 SUBROUTINE get_md_env(md_env, itimes, constant, used_time, cell, simpar, npt, & argument
224 TYPE(simpar_type), OPTIONAL, POINTER :: simpar local
318 SUBROUTINE set_md_env(md_env, itimes, constant, cell, simpar, fe_env, force_env, & argument
326 TYPE(simpar_type), OPTIONAL, POINTER :: simpar local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dsimpar_types.F103 SUBROUTINE create_simpar_type(simpar) argument
104 TYPE(simpar_type), POINTER :: simpar local
118 SUBROUTINE release_simpar_type(simpar) argument
119 TYPE(simpar_type), POINTER :: simpar local
H A Dal_system_types.F60 SUBROUTINE al_init(al, simpar, section) argument
62 TYPE(simpar_type), POINTER :: simpar local
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dsimpar_types.F103 SUBROUTINE create_simpar_type(simpar) argument
104 TYPE(simpar_type), POINTER :: simpar local
118 SUBROUTINE release_simpar_type(simpar) argument
119 TYPE(simpar_type), POINTER :: simpar local
H A Dal_system_types.F60 SUBROUTINE al_init(al, simpar, section) argument
62 TYPE(simpar_type), POINTER :: simpar local

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