63 lines
2.0 KiB
Fortran
63 lines
2.0 KiB
Fortran
BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states_diag lowest eigenvalues of the CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_determinants)
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do j=1,N_states_diag
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CI_SC2_energy(j) = CI_SC2_electronic_energy(j) + nuclear_repulsion
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write(st,'(I4)') j
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call write_double(output_determinants,CI_SC2_energy(j),'Energy of state '//trim(st))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
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implicit none
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BEGIN_DOC
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! convergence of the correlation energy of SC2 iterations
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END_DOC
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threshold_convergence_SC2 = 1.d-10
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, Diag_H_elements_SC2, (N_det) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors/values of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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CI_SC2_eigenvectors(i,j) = psi_coef(i,j)
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enddo
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CI_SC2_electronic_energy(j) = CI_electronic_energy(j)
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enddo
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call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
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! size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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diag_H_elements_SC2,size(CI_SC2_eigenvectors,1),N_det,N_states_diag,N_int,threshold_convergence_SC2)
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END_PROVIDER
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subroutine diagonalize_CI_SC2
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implicit none
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BEGIN_DOC
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! Replace the coefficients of the CI states_diag by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_SC2_eigenvectors(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors diag_h_elements_sc2
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! SOFT_TOUCH psi_coef CI_SC2_electronic_energy CI_SC2_energy CI_SC2_eigenvectors
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end
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