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qp2/plugins/local/tc_scf/tc_scf_dm.irp.f

69 lines
1.1 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num)]
BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for BETA electrons
!
END_DOC
implicit none
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
else
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_alpha, (ao_num, ao_num)]
BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for ALPHA electrons
!
END_DOC
implicit none
if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
else
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
endif
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_tot, (ao_num, ao_num)]
BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for ALPHA+BETA electrons
!
END_DOC
implicit none
TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha
END_PROVIDER