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Optimization in CASSCF

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Anthony Scemama 2025-02-06 11:49:42 +01:00
parent 243ee0ed14
commit 6b597c5cee
1 changed files with 14 additions and 4 deletions
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18
src/casscf_cipsi/chol_bielec.irp.f
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@ -191,10 +191,15 @@ double precision function bielec_PQxx_no(i_mo, j_mo, i_ca, j_ca)
END_DOC END_DOC
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
integer :: ii_ca, jj_ca integer :: ii_ca, jj_ca
double precision :: bielec_no_basis
ii_ca = list_core_inact_act(i_ca) ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca) jj_ca = list_core_inact_act(j_ca)
bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca) ! double precision :: bielec_no_basis
! bielec_PQxx_no = bielec_no_basis(i_mo,j_mo,ii_ca,jj_ca)
integer :: i
bielec_PQxx_no = 0.d0
do i = 1, cholesky_mo_num
bielec_PQxx_no = bielec_PQxx_no + cholesky_no_total_transp(i,i_mo, j_mo) * cholesky_no_total_transp(i,ii_ca,jj_ca)
enddo
end end
double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo) double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
@ -206,10 +211,15 @@ double precision function bielec_PxxQ_no(i_mo, j_ca, i_ca, j_mo)
END_DOC END_DOC
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
integer :: ii_ca, jj_ca integer :: ii_ca, jj_ca
double precision :: bielec_no_basis
ii_ca = list_core_inact_act(i_ca) ii_ca = list_core_inact_act(i_ca)
jj_ca = list_core_inact_act(j_ca) jj_ca = list_core_inact_act(j_ca)
bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo) double precision :: bielec_no_basis
! bielec_PxxQ_no = bielec_no_basis(i_mo, jj_ca, ii_ca, j_mo)
integer :: i
bielec_PxxQ_no = 0.d0
do i = 1, cholesky_mo_num
bielec_PxxQ_no = bielec_PxxQ_no + cholesky_no_total_transp(i,i_mo, jj_ca) * cholesky_no_total_transp(i,ii_ca,j_mo)
enddo
end end