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

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F249 REAL(dp), DIMENSION(:), POINTER :: sf_evals component
809 NULLIFY (donor_state%sf_evals)
898 IF (ASSOCIATED(donor_state_set(i)%sf_evals)) THEN
899 DEALLOCATE (donor_state_set(i)%sf_evals)
1001 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals)
H A Dxas_tdp_methods.F2376 lr_evals => donor_state%sf_evals
2637 DO i = 1, SIZE(donor_state%sf_evals)
2639 i, donor_state%sf_evals(i)*evolt, 0.0_dp, 0.0_dp !spin-forbidden !
2644 DO i = 1, SIZE(donor_state%sf_evals)
2646 i, donor_state%sf_evals(i)*evolt, 0.0_dp
2655 "First spin-flip XAS excitation energy (eV): ", donor_state%sf_evals(1)*evolt
2830 lr_evals => donor_state%sf_evals
2984 donor_state%sf_evals => lr_evals
H A Dxas_tdp_utils.F694 donor_state%sf_evals => lr_evals
2252 REAL(dp), DIMENSION(:), POINTER :: sc_evals, sf_evals local
2270 NULLIFY (sc_evals, sf_evals, vec_work, prod_work, vec_struct, prod_struct, vec_soc_y)
2281 sf_evals => donor_state%sf_evals
2283 nsf = SIZE(sf_evals)
2327 CALL cp_fm_set_element(real_fm, 1 + nsc + isf, 1 + nsc + isf, sf_evals(isf))
3115 nsf = SIZE(donor_state%sf_evals)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F250 REAL(dp), DIMENSION(:), POINTER :: sf_evals component
822 NULLIFY (donor_state%sf_evals)
911 IF (ASSOCIATED(donor_state_set(i)%sf_evals)) THEN
912 DEALLOCATE (donor_state_set(i)%sf_evals)
1014 IF (ASSOCIATED(donor_state%sf_evals)) DEALLOCATE (donor_state%sf_evals)
H A Dxas_tdp_methods.F2372 lr_evals => donor_state%sf_evals
2633 DO i = 1, SIZE(donor_state%sf_evals)
2635 i, donor_state%sf_evals(i)*evolt, 0.0_dp, 0.0_dp !spin-forbidden !
2640 DO i = 1, SIZE(donor_state%sf_evals)
2642 i, donor_state%sf_evals(i)*evolt, 0.0_dp
2651 "First spin-flip XAS excitation energy (eV): ", donor_state%sf_evals(1)*evolt
2826 lr_evals => donor_state%sf_evals
2980 donor_state%sf_evals => lr_evals
H A Dxas_tdp_utils.F637 donor_state%sf_evals => lr_evals
1235 REAL(dp), DIMENSION(:), POINTER :: sc_evals, sf_evals local
1253 NULLIFY (sc_evals, sf_evals, vec_work, prod_work, vec_struct, prod_struct, vec_soc_y)
1264 sf_evals => donor_state%sf_evals
1266 nsf = SIZE(sf_evals)
1310 CALL cp_fm_set_element(real_fm, 1 + nsc + isf, 1 + nsc + isf, sf_evals(isf))
2098 nsf = SIZE(donor_state%sf_evals)