mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
53 lines
959 B
Fortran
53 lines
959 B
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
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
|
|
|
|
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
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
|
|
|
|
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
|
|
|
|
|