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https://github.com/LCPQ/quantum_package
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68 lines
1.5 KiB
Fortran
68 lines
1.5 KiB
Fortran
program pouet
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implicit none
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integer :: i,j,k,l
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double precision, external :: get_mo_bielec_integral
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read_wf = .True.
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TOUCH read_wf
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double precision :: e(10)
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e = 0.d0
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print *, '1RDM ALPHA'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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print *, i, j, one_body_dm_mo_alpha(i,j,1)
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e(4) += one_body_dm_mo_alpha(i,j,1) * mo_mono_elec_integral(i,j)
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enddo
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enddo
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print *, '1RDM BETA'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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print *, i, j, one_body_dm_mo_beta(i,j,1)
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e(4) += one_body_dm_mo_beta(i,j,1) * mo_mono_elec_integral(i,j)
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enddo
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enddo
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print *, '2RDM ALPHA ALPHA'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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print *, i, j, k, l, two_body_dm_aa(i,j,k,l)
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e(1) += two_body_dm_aa(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
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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 *, '2RDM BETA BETA'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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print *, i, j, k, l, two_body_dm_bb(i,j,k,l)
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e(2) += two_body_dm_bb(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
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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 *, '2RDM ALPHA BETA'
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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do k=1,mo_tot_num
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do l=1,mo_tot_num
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print *, i, j, k, l, two_body_dm_ab(i,j,k,l)
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e(3) += two_body_dm_ab(i,j,k,l) * get_mo_bielec_integral(i,j,k,l, mo_integrals_map)
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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 *, ''
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print *, 'Energy ', sum(e(1:4)) + nuclear_repulsion
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end
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