Home
last modified time | relevance | path

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

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_types.F252 REAL(dp), DIMENSION(:), POINTER :: soc_evals component
812 NULLIFY (donor_state%soc_evals)
910 IF (ASSOCIATED(donor_state_set(i)%soc_evals)) THEN
911 DEALLOCATE (donor_state_set(i)%soc_evals)
1004 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals)
H A Dxas_tdp_utils.F2612 ALLOCATE (donor_state%soc_evals(ntot - 1))
2613 donor_state%soc_evals(:) = tmp_evals(2:ntot) - tmp_evals(1)
3027 ALLOCATE (donor_state%soc_evals(ntot - 1))
3713 NULLIFY (soc_evals, amew_dip, dip_cfm)
3721 soc_evals => donor_state%soc_evals
3722 nosc = SIZE(soc_evals)
3767 osc_str(:) = 2.0_dp/3.0_dp*soc_evals(:)*osc_str(:)
3769 osc_str(:) = 2.0_dp/3.0_dp/soc_evals(:)*osc_str(:)
3823 NULLIFY (soc_evals, amew_quad, quad_cfm)
3831 soc_evals => donor_state%soc_evals
[all …]
H A Dxas_tdp_methods.F2754 DO i = 1, SIZE(donor_state%soc_evals)
2756 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i), &
2762 DO i = 1, SIZE(donor_state%soc_evals)
2764 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i)
2773 "First SOC XAS excitation energy (eV): ", donor_state%soc_evals(1)*evolt
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_types.F253 REAL(dp), DIMENSION(:), POINTER :: soc_evals component
825 NULLIFY (donor_state%soc_evals)
923 IF (ASSOCIATED(donor_state_set(i)%soc_evals)) THEN
924 DEALLOCATE (donor_state_set(i)%soc_evals)
1017 IF (ASSOCIATED(donor_state%soc_evals)) DEALLOCATE (donor_state%soc_evals)
H A Dxas_tdp_utils.F1595 ALLOCATE (donor_state%soc_evals(ntot - 1))
1596 donor_state%soc_evals(:) = tmp_evals(2:ntot) - tmp_evals(1)
2010 ALLOCATE (donor_state%soc_evals(ntot - 1))
2696 NULLIFY (soc_evals, amew_dip, dip_cfm)
2704 soc_evals => donor_state%soc_evals
2705 nosc = SIZE(soc_evals)
2750 osc_str(:) = 2.0_dp/3.0_dp*soc_evals(:)*osc_str(:)
2752 osc_str(:) = 2.0_dp/3.0_dp/soc_evals(:)*osc_str(:)
2806 NULLIFY (soc_evals, amew_quad, quad_cfm)
2814 soc_evals => donor_state%soc_evals
[all …]
H A Dxas_tdp_methods.F2750 DO i = 1, SIZE(donor_state%soc_evals)
2752 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i), &
2758 DO i = 1, SIZE(donor_state%soc_evals)
2760 i, donor_state%soc_evals(i)*evolt, donor_state%soc_osc_str(i)
2769 "First SOC XAS excitation energy (eV): ", donor_state%soc_evals(1)*evolt