/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
H A D | csvr_system_init.F | 48 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
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H A D | csvr_system_mapping.F | 52 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
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H A D | extended_system_mapping.F | 58 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 …]
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H A D | barostat_utils.F | 53 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
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H A D | al_system_mapping.F | 54 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
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H A D | extended_system_init.F | 70 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 …]
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H A D | barostat_types.F | 76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument 81 TYPE(simpar_type), POINTER :: simpar local
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
H A D | csvr_system_init.F | 48 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
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H A D | csvr_system_mapping.F | 52 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
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H A D | extended_system_mapping.F | 58 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 …]
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H A D | barostat_utils.F | 53 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
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H A D | al_system_mapping.F | 54 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
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H A D | extended_system_init.F | 71 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 …]
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H A D | barostat_types.F | 76 SUBROUTINE create_barostat_type(barostat, md_section, force_env, simpar, & argument 81 TYPE(simpar_type), POINTER :: simpar local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | simpar_methods.F | 60 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
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H A D | thermal_region_utils.F | 74 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
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H A D | md_environment_types.F | 75 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
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H A D | velocity_verlet_control.F | 53 TYPE(simpar_type), POINTER :: simpar local
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | simpar_methods.F | 60 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
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H A D | thermal_region_utils.F | 74 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
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H A D | md_environment_types.F | 75 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | simpar_types.F | 103 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
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H A D | al_system_types.F | 60 SUBROUTINE al_init(al, simpar, section) argument 62 TYPE(simpar_type), POINTER :: simpar local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | simpar_types.F | 103 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
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H A D | al_system_types.F | 60 SUBROUTINE al_init(al, simpar, section) argument 62 TYPE(simpar_type), POINTER :: simpar local
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