30 lines
887 B
Fortran
30 lines
887 B
Fortran
program test_pert_2rdm
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implicit none
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read_wf = .True.
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touch read_wf
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!call get_pert_2rdm
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integer :: i,j,k,l,ii,jj,kk,ll
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double precision :: accu , get_two_e_integral, integral
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accu = 0.d0
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print*,'n_orb_pert_rdm = ',n_orb_pert_rdm
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do ii = 1, n_orb_pert_rdm
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i = list_orb_pert_rdm(ii)
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do jj = 1, n_orb_pert_rdm
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j = list_orb_pert_rdm(jj)
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do kk = 1, n_orb_pert_rdm
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k= list_orb_pert_rdm(kk)
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do ll = 1, n_orb_pert_rdm
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l = list_orb_pert_rdm(ll)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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! if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
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! print*,i,j,k,l
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! print*,pert_2rdm_provider(ii,jj,kk,ll) * integral,pert_2rdm_provider(ii,jj,kk,ll), pert_2rdm_provider(ii,jj,kk,ll), integral
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! endif
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accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu
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end
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