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https://github.com/LCPQ/quantum_package
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Multi-state
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@ -116,6 +116,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
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write(iunit,'(A)') ''
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write(iunit,'(A)') ''
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,sze,'Number of determinants')
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call write_int(iunit,sze,'Number of determinants')
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call write_int(iunit,istate,'Using dressing for state ')
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write(iunit,'(A)') ''
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write(iunit,'(A)') ''
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write_buffer = '===== '
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write_buffer = '===== '
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do i=1,N_st
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do i=1,N_st
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@ -135,8 +135,9 @@ END_PROVIDER
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double precision, allocatable :: e_array(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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integer, parameter :: mrcc_state = 1
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integer :: mrcc_state
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mrcc_state = N_states
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do j=1,N_states_diag
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do j=1,N_states_diag
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do i=1,N_det
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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@ -145,10 +146,8 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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if (diag_algorithm == "Davidson") then
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do i_state=1,N_states
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call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
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call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
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size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state)
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size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,mrcc_state)
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enddo
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do j=1,N_states_diag
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do j=1,N_states_diag
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call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),CI_eigenvectors_s2_dressed(j))
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call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),CI_eigenvectors_s2_dressed(j))
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enddo
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enddo
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