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minor modif

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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
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2
src/bi_ortho_mos/bi_density.irp.f
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@ -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 & 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_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) ) , 0.d0, TCSCF_bi_ort_dm_ao_alpha, size(TCSCF_bi_ort_dm_ao_alpha, 1) )
END_PROVIDER 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 & 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_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) ) , 0.d0, TCSCF_bi_ort_dm_ao_beta, size(TCSCF_bi_ort_dm_ao_beta, 1) )
END_PROVIDER END_PROVIDER

30
src/tc_scf/tc_scf_dm.irp.f
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@ -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 BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for BETA electrons ! TC-SCF transition density matrix on the AO basis for BETA electrons
!
END_DOC END_DOC
implicit none implicit none
if(bi_ortho) then if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta TCSCF_density_matrix_ao_beta = TCSCF_bi_ort_dm_ao_beta
else else
TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta TCSCF_density_matrix_ao_beta = SCF_density_matrix_ao_beta
endif endif
END_PROVIDER 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 BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for ALPHA electrons ! TC-SCF transition density matrix on the AO basis for ALPHA electrons
!
END_DOC END_DOC
implicit none implicit none
if(bi_ortho) then if(bi_ortho) then
PROVIDE mo_l_coef mo_r_coef PROVIDE mo_l_coef mo_r_coef
TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha TCSCF_density_matrix_ao_alpha = TCSCF_bi_ort_dm_ao_alpha
else else
TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha TCSCF_density_matrix_ao_alpha = SCF_density_matrix_ao_alpha
endif endif
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, TCSCF_density_matrix_ao_tot, (ao_num, ao_num) ] BEGIN_PROVIDER [double precision, TCSCF_density_matrix_ao_tot, (ao_num, ao_num)]
implicit none
BEGIN_DOC BEGIN_DOC
!
! TC-SCF transition density matrix on the AO basis for ALPHA+BETA electrons ! TC-SCF transition density matrix on the AO basis for ALPHA+BETA electrons
!
END_DOC END_DOC
implicit none
TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha TCSCF_density_matrix_ao_tot = TCSCF_density_matrix_ao_beta + TCSCF_density_matrix_ao_alpha
END_PROVIDER END_PROVIDER