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https://github.com/LCPQ/quantum_package
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21 lines
532 B
Fortran
21 lines
532 B
Fortran
program cisd
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implicit none
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integer :: i
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call H_apply_cisd
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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allocate(eigvalues(n_det),eigvectors(n_det,n_det))
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print *, 'N_det = ', N_det
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call lapack_diag(eigvalues,eigvectors,H_matrix_all_dets,n_det,n_det)
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! print *, H_matrix_all_dets
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print *, '---'
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print *, 'HF:', HF_energy
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print *, '---'
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do i = 1,20
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print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion
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enddo
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! print *, eigvectors(:,1)
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deallocate(eigvalues,eigvectors)
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end
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