Searched refs:xas_method (Results 1 – 8 of 8) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_control.F | 44 INTEGER :: xas_method component 100 i_val=xas_control%xas_method) 226 SELECT CASE (xas_control%xas_method) 256 CPABORT("unknown xas method "//TRIM(ADJUSTL(cp_to_string(xas_control%xas_method)))) 286 xas_control%xas_method = xas_tp_hh
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H A D | xas_restart.F | 99 SUBROUTINE xas_read_restart(xas_env, xas_section, qs_env, xas_method, iatom, estate, istate) argument 104 INTEGER, INTENT(IN) :: xas_method, iatom local 185 IF (xas_method_read /= xas_method) & 276 SUBROUTINE xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, istate) argument 281 INTEGER, INTENT(IN) :: xas_method, iatom, istate local 334 WRITE (rst_unit) xas_method
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H A D | xas_methods.F | 335 IF (xas_control%xas_method == xes_tp_val .AND. & 452 IF (xas_control%xas_method == xas_dscf) THEN 709 IF (xas_control%xas_method == xas_tp_hh) THEN 714 ELSEIF (xas_control%xas_method == xas_tp_xhh) THEN 719 ELSEIF (xas_control%xas_method == xas_tp_fh) THEN 724 ELSEIF (xas_control%xas_method == xas_tp_xfh) THEN 729 ELSEIF (xas_control%xas_method == xes_tp_val) THEN 733 ELSEIF (xas_control%xas_method == xas_dscf) THEN 738 ELSEIF (xas_control%xas_method == xas_tp_flex) THEN 1076 IF (.NOT. xas_control%xas_method == xas_dscf) THEN [all …]
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H A D | xas_tp_scf.F | 329 CALL xas_write_restart(xas_env, xas_section, qs_env, xas_control%xas_method, & 599 IF (.NOT. xas_control%xas_method == xas_dscf) THEN
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_control.F | 44 INTEGER :: xas_method component 100 i_val=xas_control%xas_method) 226 SELECT CASE (xas_control%xas_method) 256 CPABORT("unknown xas method "//TRIM(ADJUSTL(cp_to_string(xas_control%xas_method)))) 286 xas_control%xas_method = xas_tp_hh
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H A D | xas_restart.F | 99 SUBROUTINE xas_read_restart(xas_env, xas_section, qs_env, xas_method, iatom, estate, istate) argument 104 INTEGER, INTENT(IN) :: xas_method, iatom local 185 IF (xas_method_read /= xas_method) & 276 SUBROUTINE xas_write_restart(xas_env, xas_section, qs_env, xas_method, iatom, istate) argument 281 INTEGER, INTENT(IN) :: xas_method, iatom, istate local 334 WRITE (rst_unit) xas_method
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H A D | xas_methods.F | 335 IF (xas_control%xas_method == xes_tp_val .AND. & 452 IF (xas_control%xas_method == xas_dscf) THEN 709 IF (xas_control%xas_method == xas_tp_hh) THEN 714 ELSEIF (xas_control%xas_method == xas_tp_xhh) THEN 719 ELSEIF (xas_control%xas_method == xas_tp_fh) THEN 724 ELSEIF (xas_control%xas_method == xas_tp_xfh) THEN 729 ELSEIF (xas_control%xas_method == xes_tp_val) THEN 733 ELSEIF (xas_control%xas_method == xas_dscf) THEN 738 ELSEIF (xas_control%xas_method == xas_tp_flex) THEN 1076 IF (.NOT. xas_control%xas_method == xas_dscf) THEN [all …]
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H A D | xas_tp_scf.F | 329 CALL xas_write_restart(xas_env, xas_section, qs_env, xas_control%xas_method, & 599 IF (.NOT. xas_control%xas_method == xas_dscf) THEN
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