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qp_plugins_scemama/devel/casscf/test_pert_2rdm.irp.f

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FortranFixed
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2020-10-26 13:45:08 +01:00
program test_pert_2rdm
implicit none
read_wf = .True.
touch read_wf
!call get_pert_2rdm
integer :: i,j,k,l,ii,jj,kk,ll
double precision :: accu , get_two_e_integral, integral
accu = 0.d0
print*,'n_orb_pert_rdm = ',n_orb_pert_rdm
do ii = 1, n_orb_pert_rdm
i = list_orb_pert_rdm(ii)
do jj = 1, n_orb_pert_rdm
j = list_orb_pert_rdm(jj)
do kk = 1, n_orb_pert_rdm
k= list_orb_pert_rdm(kk)
do ll = 1, n_orb_pert_rdm
l = list_orb_pert_rdm(ll)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
! if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
! print*,i,j,k,l
! print*,pert_2rdm_provider(ii,jj,kk,ll) * integral,pert_2rdm_provider(ii,jj,kk,ll), pert_2rdm_provider(ii,jj,kk,ll), integral
! endif
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu
end