LCPQ/qp2
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This commit is contained in:
Anthony Scemama 2019-07-01 17:20:09 +02:00
parent cfaa8be875
commit e42a4d8fc5
1 changed files with 6 additions and 24 deletions
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30
src/casscf/bielec.irp.f
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@ -5,35 +5,22 @@
END_DOC END_DOC
implicit none implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3 integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral real*8 :: mo_two_e_integral
allocate(integrals_array(mo_num,mo_num))
bielec_PQxx = 0.d0 bielec_PQxx = 0.d0
do i=1,n_core_orb do i=1,n_core_orb
ii=list_core(i) ii=list_core(i)
do j=i,n_core_orb do j=i,n_core_orb
jj=list_core(j) jj=list_core(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
do p=1,mo_num bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
do q=1,mo_num
bielec_PQxx(p,q,i,j)=integrals_array(p,q)
bielec_PQxx(p,q,j,i)=integrals_array(p,q)
end do
end do
end do end do
do j=1,n_act_orb do j=1,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
do p=1,mo_num bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
do q=1,mo_num
bielec_PQxx(p,q,i,j3)=integrals_array(p,q)
bielec_PQxx(p,q,j3,i)=integrals_array(p,q)
end do
end do
end do end do
end do end do
@ -45,13 +32,8 @@
do j=i,n_act_orb do j=i,n_act_orb
jj=list_act(j) jj=list_act(j)
j3=j+n_core_orb j3=j+n_core_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,integrals_array,mo_integrals_map) call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
do p=1,mo_num bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
do q=1,mo_num
bielec_PQxx(p,q,i3,j3)=integrals_array(p,q)
bielec_PQxx(p,q,j3,i3)=integrals_array(p,q)
end do
end do
end do end do
end do end do