mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-21 04:32:21 +02:00
69 lines
1.1 KiB
Fortran
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
|
|
|
|
|