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Searched refs:metadyn_section (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics_utils.F116 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, &
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H A Dmetadynamics_types.F119 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)
H A Dmetadynamics.F772 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, &
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H A Dinput_cp2k_free_energy.F522 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics_utils.F116 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, &
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H A Dmetadynamics_types.F120 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)
H A Dmetadynamics.F773 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, &
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H A Dinput_cp2k_free_energy.F522 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F518 … 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F524 … 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, &
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/
H A Dinput_cp2k_restarts.F771 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")
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/
H A Dinput_cp2k_restarts.F769 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")
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