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47 lines
1.5 KiB
Fortran
47 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [double precision, MRMP2_density, (mo_tot_num_align, mo_tot_num)]
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implicit none
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integer :: i,j,k,l
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double precision :: accu, mp2_dm(mo_tot_num)
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MRMP2_density = one_body_dm_mo
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call give_2h2p_density(mp2_dm)
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accu = 0.d0
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do i = 1, n_virt_orb
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j = list_virt(i)
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accu += mp2_dm(j)
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MRMP2_density(j,j)+= mp2_dm(j)
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enddo
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END_PROVIDER
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subroutine give_2h2p_density(mp2_density_diag_alpha_beta)
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implicit none
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double precision, intent(out) :: mp2_density_diag_alpha_beta(mo_tot_num)
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integer :: i,j,k,l,m
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integer :: iorb,jorb,korb,lorb
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double precision :: get_mo_bielec_integral
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double precision :: direct_int
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double precision :: coef_double
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mp2_density_diag_alpha_beta = 0.d0
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do k = 1, n_virt_orb
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korb = list_virt(k)
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do i = 1, n_inact_orb
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iorb = list_inact(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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do l = 1, n_virt_orb
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lorb = list_virt(l)
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direct_int = get_mo_bielec_integral(iorb,jorb,korb,lorb ,mo_integrals_map)
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coef_double = direct_int/(fock_core_inactive_total_spin_trace(iorb,1) + fock_core_inactive_total_spin_trace(jorb,1) &
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-fock_virt_total_spin_trace(korb,1) - fock_virt_total_spin_trace(lorb,1))
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mp2_density_diag_alpha_beta(korb) += coef_double * coef_double
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enddo
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enddo
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enddo
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print*, mp2_density_diag_alpha_beta(korb)
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enddo
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end
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