Searched refs:xtb_section (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | cp_control_utils.F | 626 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 …]
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H A D | xtb_parameters.F | 277 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")
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H A D | qs_environment.F | 554 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_control_utils.F | 609 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 …]
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H A D | xtb_parameters.F | 276 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")
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H A D | qs_environment.F | 534 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)
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