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https://github.com/LCPQ/quantum_package
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42 lines
1.3 KiB
Fortran
42 lines
1.3 KiB
Fortran
BEGIN_PROVIDER [double precision, psi_ref_coef_dressed, (n_det_ref,N_states) ]
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&BEGIN_PROVIDER [double precision, energies_ref_dressed, (N_states) ]
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implicit none
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integer :: i,j,k,l,istate,igoodstate
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double precision, allocatable :: H_matrix_tmp(:,:)
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double precision, allocatable :: eigvalues(:),eigvectors(:,:),psi_coef_ref_tmp(:)
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double precision :: accu, accu1
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allocate(H_matrix_tmp(n_det_ref,n_det_ref))
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allocate(eigvalues(n_det_ref))
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allocate(eigvectors(n_det_ref,n_det_ref))
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allocate(psi_coef_ref_tmp(n_det_ref))
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do istate = 1, N_states
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accu1 = 0.d0
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do j = 1, n_det_ref
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accu1 += psi_ref_coef(j,istate)**2 ! norm of the "istate" eigenvector in the projected in the reference space
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do k = 1, n_det_ref
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H_matrix_tmp(j,k) = hamiltonian_total_dressed(j,k,istate)
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enddo
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enddo
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accu1 = 1.d0/dsqrt(accu1)
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do j = 1, n_det_ref
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psi_coef_ref_tmp(j) = psi_ref_coef(j,istate) * accu1
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enddo
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call lapack_diagd(eigvalues,eigvectors,H_matrix_tmp,n_det_ref,n_det_ref)
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do j = 1, n_det_ref
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accu = 0.d0
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do k = 1, n_det_ref
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accu += eigvectors(k,j) * psi_coef_ref_tmp(k)
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enddo
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if(dabs(accu).gt.0.9d0)then
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igoodstate = j
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exit
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endif
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enddo
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energies_ref_dressed(istate) = eigvalues(igoodstate)
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do j = 1,n_det_ref
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psi_ref_coef_dressed(j,istate) = eigvectors(j,igoodstate)
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enddo
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enddo
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END_PROVIDER
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