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

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F251 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)
H A Dxas_tdp_methods.F2386 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
H A Dxas_tdp_utils.F700 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))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F252 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)
H A Dxas_tdp_methods.F2382 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
H A Dxas_tdp_utils.F643 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))