PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

minor modif

Browse Source
This commit is contained in:
Abdallah Ammar 2023-08-29 14:26:07 +02:00
parent 676d376c8b
commit 8f6df34283
2 changed files with 26 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/bi_ortho_mos/bi_density.irp.f
View File

@ -15,7 +15,6 @@ BEGIN_PROVIDER [double precision, TCSCF_bi_ort_dm_ao_alpha, (ao_num, ao_num) ]
call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER
@ -36,7 +35,6 @@ BEGIN_PROVIDER [ double precision, TCSCF_bi_ort_dm_ao_beta, (ao_num, ao_num) ]
call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
, mo_l_coef, size(mo_l_coef, 1), mo_r_coef, size(mo_r_coef, 1) &
!, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
, 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER

30
src/tc_scf/tc_scf_dm.irp.f
View File

@ -1,46 +1,68 @@
! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_beta, (ao_num, ao_num) ]
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_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) ]
implicit none
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