Searched refs:sf_evals (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_types.F | 249 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)
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H A D | xas_tdp_methods.F | 2376 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
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H A D | xas_tdp_utils.F | 694 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_types.F | 250 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)
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H A D | xas_tdp_methods.F | 2372 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
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H A D | xas_tdp_utils.F | 637 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)
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