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Searched refs:xas_method (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_control.F44 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
H A Dxas_restart.F99 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
H A Dxas_methods.F335 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 …]
H A Dxas_tp_scf.F329 CALL xas_write_restart(xas_env, xas_section, qs_env, xas_control%xas_method, &
599 IF (.NOT. xas_control%xas_method == xas_dscf) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_control.F44 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
H A Dxas_restart.F99 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
H A Dxas_methods.F335 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 …]
H A Dxas_tp_scf.F329 CALL xas_write_restart(xas_env, xas_section, qs_env, xas_control%xas_method, &
599 IF (.NOT. xas_control%xas_method == xas_dscf) THEN