Searched refs:soc_evecs_cfm (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xas_tdp_utils.F | 2671 SUBROUTINE compute_soc_dipole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, xas_tdp_env, & argument
2674 TYPE(cp_cfm_type), POINTER :: soc_evecs_cfm local
2715 CALL cp_cfm_get_info(soc_evecs_cfm, matrix_struct=full_struct)
2736 CALL cp_cfm_gemm('C', 'N', ntot, ntot, ntot, (1.0_dp, 0.0_dp), soc_evecs_cfm, work1_cfm, &
2738 CALL cp_cfm_gemm('N', 'N', ntot, 1, ntot, (1.0_dp, 0.0_dp), work2_cfm, soc_evecs_cfm, &
2780 SUBROUTINE compute_soc_quadrupole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, & argument
2783 TYPE(cp_cfm_type), POINTER :: soc_evecs_cfm local
2825 CALL cp_cfm_get_info(soc_evecs_cfm, matrix_struct=full_struct)
2848 CALL cp_cfm_gemm('C', 'N', ntot, ntot, ntot, (1.0_dp, 0.0_dp), soc_evecs_cfm, work1_cfm, &
2850 CALL cp_cfm_gemm('N', 'N', ntot, 1, ntot, (1.0_dp, 0.0_dp), work2_cfm, soc_evecs_cfm, &
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xas_tdp_utils.F | 3688 SUBROUTINE compute_soc_dipole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, xas_tdp_env, & argument
3691 TYPE(cp_cfm_type), POINTER :: soc_evecs_cfm local
3732 CALL cp_cfm_get_info(soc_evecs_cfm, matrix_struct=full_struct)
3753 CALL cp_cfm_gemm('C', 'N', ntot, ntot, ntot, (1.0_dp, 0.0_dp), soc_evecs_cfm, work1_cfm, &
3755 CALL cp_cfm_gemm('N', 'N', ntot, 1, ntot, (1.0_dp, 0.0_dp), work2_cfm, soc_evecs_cfm, &
3797 SUBROUTINE compute_soc_quadrupole_fosc(soc_evecs_cfm, dbcsr_soc_package, donor_state, & argument
3800 TYPE(cp_cfm_type), POINTER :: soc_evecs_cfm local
3842 CALL cp_cfm_get_info(soc_evecs_cfm, matrix_struct=full_struct)
3865 CALL cp_cfm_gemm('C', 'N', ntot, ntot, ntot, (1.0_dp, 0.0_dp), soc_evecs_cfm, work1_cfm, &
3867 CALL cp_cfm_gemm('N', 'N', ntot, 1, ntot, (1.0_dp, 0.0_dp), work2_cfm, soc_evecs_cfm, &
|