Searched refs:tp_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 | 251 REAL(dp), DIMENSION(:), POINTER :: tp_evals component 811 NULLIFY (donor_state%tp_evals) 906 IF (ASSOCIATED(donor_state_set(i)%tp_evals)) THEN 907 DEALLOCATE (donor_state_set(i)%tp_evals) 1003 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals)
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H A D | xas_tdp_methods.F | 2386 lr_evals => donor_state%tp_evals 2716 DO i = 1, SIZE(donor_state%tp_evals) 2718 i, donor_state%tp_evals(i)*evolt, 0.0_dp, 0.0_dp !spin-forbidden ! 2723 DO i = 1, SIZE(donor_state%tp_evals) 2725 i, donor_state%tp_evals(i)*evolt, 0.0_dp 2734 "First triplet XAS excitation energy (eV): ", donor_state%tp_evals(1)*evolt 2840 lr_evals => donor_state%tp_evals 2990 donor_state%tp_evals => lr_evals
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H A D | xas_tdp_utils.F | 700 donor_state%tp_evals => lr_evals 2684 REAL(dp), DIMENSION(:), POINTER :: sg_evals, tp_evals local 2701 NULLIFY (sg_coeffs, tp_coeffs, gs_coeffs, sg_evals, tp_evals, real_fm, img_fm, full_struct) 2716 tp_evals => donor_state%tp_evals 2718 ntp = SIZE(tp_evals) 2744 CALL cp_fm_set_element(real_fm, 1 + itp + nsg, 1 + itp + nsg, tp_evals(itp)) 2745 CALL cp_fm_set_element(real_fm, 1 + itp + ntp + nsg, 1 + itp + ntp + nsg, tp_evals(itp)) 2746 … CALL cp_fm_set_element(real_fm, 1 + itp + 2*ntp + nsg, 1 + itp + 2*ntp + nsg, tp_evals(itp))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_types.F | 252 REAL(dp), DIMENSION(:), POINTER :: tp_evals component 824 NULLIFY (donor_state%tp_evals) 919 IF (ASSOCIATED(donor_state_set(i)%tp_evals)) THEN 920 DEALLOCATE (donor_state_set(i)%tp_evals) 1016 IF (ASSOCIATED(donor_state%tp_evals)) DEALLOCATE (donor_state%tp_evals)
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H A D | xas_tdp_methods.F | 2382 lr_evals => donor_state%tp_evals 2712 DO i = 1, SIZE(donor_state%tp_evals) 2714 i, donor_state%tp_evals(i)*evolt, 0.0_dp, 0.0_dp !spin-forbidden ! 2719 DO i = 1, SIZE(donor_state%tp_evals) 2721 i, donor_state%tp_evals(i)*evolt, 0.0_dp 2730 "First triplet XAS excitation energy (eV): ", donor_state%tp_evals(1)*evolt 2836 lr_evals => donor_state%tp_evals 2986 donor_state%tp_evals => lr_evals
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H A D | xas_tdp_utils.F | 643 donor_state%tp_evals => lr_evals 1667 REAL(dp), DIMENSION(:), POINTER :: sg_evals, tp_evals local 1684 NULLIFY (sg_coeffs, tp_coeffs, gs_coeffs, sg_evals, tp_evals, real_fm, img_fm, full_struct) 1699 tp_evals => donor_state%tp_evals 1701 ntp = SIZE(tp_evals) 1727 CALL cp_fm_set_element(real_fm, 1 + itp + nsg, 1 + itp + nsg, tp_evals(itp)) 1728 CALL cp_fm_set_element(real_fm, 1 + itp + ntp + nsg, 1 + itp + ntp + nsg, tp_evals(itp)) 1729 … CALL cp_fm_set_element(real_fm, 1 + itp + 2*ntp + nsg, 1 + itp + 2*ntp + nsg, tp_evals(itp))
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