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https://github.com/LCPQ/quantum_package
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38 lines
1001 B
Fortran
38 lines
1001 B
Fortran
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program e_curve
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implicit none
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integer :: i,j,k
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double precision :: norm, E, hij, num, ci, cj
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if (.not.read_wf) then
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stop 'Please set read_wf to true'
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endif
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num = 0.d0
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norm = 0.d0
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do k=1,N_det
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! do i=1,k-1
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! ci = psi_coef_sorted(i,1)
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! do j=1,i-1
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! call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,j), N_int, hij)
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! cj = psi_coef_sorted(j,1)
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! num = num + 2.d0*ci*cj * hij
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! enddo
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! call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,i), N_int, hij)
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! num = num + ci*ci * hij
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! norm = norm + ci*ci
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! enddo
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i=k
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ci = psi_coef_sorted(i,1)
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do j=1,i-1
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call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,j), N_int, hij)
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cj = psi_coef_sorted(j,1)
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num = num + 2.d0*ci*cj * hij
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enddo
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call i_h_j(psi_det_sorted(1,1,i), psi_det_sorted(1,1,i), N_int, hij)
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num = num + ci*ci * hij
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norm = norm + ci*ci
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E = num / norm + nuclear_repulsion
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print *, k, E, real(num), real(norm)
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enddo
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end
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