/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | metadynamics_utils.F | 116 metadyn_section => section_vals_get_subs_vals(fe_section, "METADYN") 125 dt=dt, para_env=para_env, metadyn_section=metadyn_section) 176 CALL section_vals_val_get(metadyn_section, "NHILLS_START_VAL", & 266 CALL print_metadyn_info(meta_env, n_colvar, metadyn_section) 280 SUBROUTINE print_metadyn_info(meta_env, n_colvar, metadyn_section) argument 283 TYPE(section_vals_type), POINTER :: metadyn_section local 298 iw = cp_print_key_unit_nr(logger, metadyn_section, & 507 n_colvar, metadyn_section) argument 512 TYPE(section_vals_type), POINTER :: metadyn_section local 627 CALL cp_print_key_finished_output(iw, logger, metadyn_section, & [all …]
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H A D | metadynamics_types.F | 119 TYPE(section_vals_type), POINTER :: metadyn_section component 145 SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section) argument 150 TYPE(section_vals_type), POINTER :: metadyn_section local 160 meta_env%metadyn_section, & 166 meta_env%metadyn_section => metadyn_section 214 CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", & 225 CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin) 312 NULLIFY (meta_env%metadyn_section)
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H A D | metadynamics.F | 772 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 796 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 804 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 812 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 897 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 952 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 963 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 969 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 982 n_colvar, meta_env%metadyn_section) 987 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & [all …]
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H A D | input_cp2k_free_energy.F | 522 SUBROUTINE create_metadyn_history(section, metadyn_section) argument 523 TYPE(section_type), POINTER :: section, metadyn_section local 541 CALL section_add_subsection(metadyn_section, section) 558 CALL section_add_subsection(metadyn_section, section) 571 CALL section_add_subsection(metadyn_section, section) 584 CALL section_add_subsection(metadyn_section, section) 599 CALL section_add_subsection(metadyn_section, section) 612 CALL section_add_subsection(metadyn_section, section) 625 CALL section_add_subsection(metadyn_section, section) 638 CALL section_add_subsection(metadyn_section, section)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | metadynamics_utils.F | 116 metadyn_section => section_vals_get_subs_vals(fe_section, "METADYN") 125 dt=dt, para_env=para_env, metadyn_section=metadyn_section) 176 CALL section_vals_val_get(metadyn_section, "NHILLS_START_VAL", & 266 CALL print_metadyn_info(meta_env, n_colvar, metadyn_section) 280 SUBROUTINE print_metadyn_info(meta_env, n_colvar, metadyn_section) argument 283 TYPE(section_vals_type), POINTER :: metadyn_section local 298 iw = cp_print_key_unit_nr(logger, metadyn_section, & 507 n_colvar, metadyn_section) argument 512 TYPE(section_vals_type), POINTER :: metadyn_section local 627 CALL cp_print_key_finished_output(iw, logger, metadyn_section, & [all …]
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H A D | metadynamics_types.F | 120 TYPE(section_vals_type), POINTER :: metadyn_section component 146 SUBROUTINE metadyn_create(meta_env, n_colvar, dt, para_env, metadyn_section) argument 151 TYPE(section_vals_type), POINTER :: metadyn_section local 161 meta_env%metadyn_section, & 168 meta_env%metadyn_section => metadyn_section 216 CALL section_vals_val_get(metadyn_section, "MULTIPLE_WALKERS%_SECTION_PARAMETERS_", & 227 CALL section_vals_val_get(metadyn_section, "LANGEVIN", l_val=do_langevin) 322 NULLIFY (meta_env%metadyn_section)
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H A D | metadynamics.F | 773 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 797 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 805 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 813 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 898 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 953 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 964 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 970 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 983 n_colvar, meta_env%metadyn_section) 988 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & [all …]
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H A D | input_cp2k_free_energy.F | 522 SUBROUTINE create_metadyn_history(section, metadyn_section) argument 523 TYPE(section_type), POINTER :: section, metadyn_section local 541 CALL section_add_subsection(metadyn_section, section) 558 CALL section_add_subsection(metadyn_section, section) 571 CALL section_add_subsection(metadyn_section, section) 584 CALL section_add_subsection(metadyn_section, section) 599 CALL section_add_subsection(metadyn_section, section) 612 CALL section_add_subsection(metadyn_section, section) 625 CALL section_add_subsection(metadyn_section, section) 638 CALL section_add_subsection(metadyn_section, section)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | tamc_run.F | 518 … fs_section => section_vals_get_subs_vals(force_env%meta_env%metadyn_section, "EXT_LAGRANGE_FS") 795 ss0_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS0") 804 vvp_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_VVP") 814 ss_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS") 1285 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1334 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 1374 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1398 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 1405 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1413 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | tamc_run.F | 524 … fs_section => section_vals_get_subs_vals(force_env%meta_env%metadyn_section, "EXT_LAGRANGE_FS") 802 ss0_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS0") 811 vvp_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_VVP") 821 ss_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS") 1295 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1344 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 1384 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1408 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, & 1415 iw = cp_print_key_unit_nr(logger, meta_env%metadyn_section, & 1423 CALL cp_print_key_finished_output(iw, logger, meta_env%metadyn_section, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/ |
H A D | input_cp2k_restarts.F | 771 CALL section_vals_val_set(meta_env%metadyn_section, "STEP_START_VAL", & 773 CALL section_vals_val_set(meta_env%metadyn_section, "NHILLS_START_VAL", & 776 CALL section_vals_val_set(meta_env%metadyn_section, "MIN_DISP", & 778 CALL section_vals_val_set(meta_env%metadyn_section, "OLD_HILL_NUMBER", & 780 CALL section_vals_val_set(meta_env%metadyn_section, "OLD_HILL_STEP", & 796 CALL section_vals_val_set(meta_env%metadyn_section, "COLVAR_AVG_TEMPERATURE_RESTART", & 798 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS0") 803 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_VVP") 809 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS") 814 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_FS") [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/ |
H A D | input_cp2k_restarts.F | 769 CALL section_vals_val_set(meta_env%metadyn_section, "STEP_START_VAL", & 771 CALL section_vals_val_set(meta_env%metadyn_section, "NHILLS_START_VAL", & 774 CALL section_vals_val_set(meta_env%metadyn_section, "MIN_DISP", & 776 CALL section_vals_val_set(meta_env%metadyn_section, "OLD_HILL_NUMBER", & 778 CALL section_vals_val_set(meta_env%metadyn_section, "OLD_HILL_STEP", & 794 CALL section_vals_val_set(meta_env%metadyn_section, "COLVAR_AVG_TEMPERATURE_RESTART", & 796 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS0") 801 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_VVP") 807 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_SS") 812 work_section => section_vals_get_subs_vals(meta_env%metadyn_section, "EXT_LAGRANGE_FS") [all …]
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