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https://github.com/LCPQ/quantum_package
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31 lines
753 B
Fortran
31 lines
753 B
Fortran
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program print_h0j
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use bitmasks
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implicit none
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BEGIN_DOC
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! Print 1st line of H matrix
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END_DOC
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integer :: i,j,k
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integer(bit_kind) :: det2(N_int,2)
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double precision :: hij, E
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print *, '< 0 | H | j >'
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print *, '============='
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print *, ''
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E = 0.d0
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do k=1,N_det
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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det2(:,1) = psi_det_alpha_unique(:,i)
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det2(:,2) = psi_det_beta_unique(:,j)
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call i_h_j(psi_det(1,1,1), det2(1,1), N_int,hij)
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print *, k, psi_bilinear_matrix_values(k,1), hij
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E += psi_bilinear_matrix_values(k,1)*hij
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end do
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E = E/psi_bilinear_matrix_values(1,1)
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print *, 'nuclear_repulsion = ', nuclear_repulsion
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print *, 'E = ', E + nuclear_repulsion
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end program
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