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Searched refs:xtb_section (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcp_control_utils.F626 se_section, xtb_parameter, xtb_section local
632 … se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
640 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
642 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
1067 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1069 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1071 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1107 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1117 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1119 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
[all …]
H A Dxtb_parameters.F277 SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section) argument
281 TYPE(section_vals_type), POINTER :: xtb_section local
298 ap_section => section_vals_get_subs_vals(xtb_section, "ATOM_PARAMETER")
H A Dqs_environment.F554 print_section, qs_section, se_section, tddfpt_section, xc_section, xtb_section local
687 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
688 CALL xtb_parameters_read(qs_kind%xtb_parameter, element_symbol, xtb_section)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_control_utils.F609 se_section, xtb_parameter, xtb_section local
615 … se_section, dftb_section, xtb_section, dftb_parameter, xtb_parameter, lri_optbas_section, &
623 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
625 xtb_parameter => section_vals_get_subs_vals(xtb_section, "PARAMETER")
1057 CALL section_vals_val_get(xtb_section, "DO_EWALD", &
1059 CALL section_vals_val_get(xtb_section, "STO_NG", i_val=ngauss)
1061 CALL section_vals_val_get(xtb_section, "HYDROGEN_STO_NG", i_val=ngauss)
1097 CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
1107 CALL section_vals_val_get(xtb_section, "COULOMB_INTERACTION", &
1109 CALL section_vals_val_get(xtb_section, "TB3_INTERACTION", &
[all …]
H A Dxtb_parameters.F276 SUBROUTINE xtb_parameters_read(param, element_symbol, xtb_section) argument
280 TYPE(section_vals_type), POINTER :: xtb_section local
297 ap_section => section_vals_get_subs_vals(xtb_section, "ATOM_PARAMETER")
H A Dqs_environment.F534 qs_section, se_section, tddfpt_section, xc_section, xtb_section local
667 xtb_section => section_vals_get_subs_vals(qs_section, "xTB")
668 CALL xtb_parameters_read(qs_kind%xtb_parameter, element_symbol, xtb_section)