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https://github.com/LCPQ/quantum_package
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Working on S^2
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@ -17,8 +17,9 @@ cis_dressed
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determinants
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n_states 1
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n_states_diag determinants_n_states
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n_det_max_jacobi 5000
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threshold_generators 0.999
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threshold_generators 0.995
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threshold_selectors 0.999
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read_wf False
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@ -175,7 +175,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
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enddo
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_tmp,size(H_matrix_all_dets,1),sze)
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do j=1,min(N_states,sze)
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do j=1,min(N_states_diag,sze)
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do i=1,sze
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u_in(i,j) = eigenvectors(i,j)
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enddo
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@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max ]
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! Max number of Davidson sizes
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END_DOC
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ASSERT (davidson_sze_max <= davidson_iter_max)
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davidson_sze_max = 8*N_states
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davidson_sze_max = 8*N_states_diag
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END_PROVIDER
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subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
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@ -4,6 +4,7 @@ determinants
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mo_label character*(64)
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n_det integer
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n_states integer
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n_states_diag integer
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psi_coef double precision (determinants_n_det,determinants_n_states)
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psi_det integer*8 (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
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n_det_max_jacobi integer
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@ -150,7 +150,7 @@ subroutine read_dets(det,Nint,Ndet)
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end
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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states_diag) ]
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implicit none
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BEGIN_DOC
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! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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@ -162,6 +162,11 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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double precision, allocatable :: psi_coef_read(:,:)
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character*(64) :: label
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psi_coef = 0.d0
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do i=1,N_states_diag
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psi_coef(i,i) = 1.d0
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enddo
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if (read_wf) then
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call ezfio_has_determinants_psi_coef(exists)
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if (exists) then
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@ -183,22 +188,8 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
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enddo
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deallocate(psi_coef_read)
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else
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psi_coef = 0.d0
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do i=1,N_states
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psi_coef(i,i) = 1.d0
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enddo
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endif
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else
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psi_coef = 0.d0
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do i=1,N_states
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psi_coef(i,i) = 1.d0
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enddo
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endif
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@ -9,13 +9,13 @@ BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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diag_algorithm = "Lapack"
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endif
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if (N_det < N_states) then
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if (N_det < N_states_diag) then
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diag_algorithm = "Lapack"
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]
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BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the CI matrix
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@ -24,23 +24,25 @@ BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]
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integer :: j
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character*(8) :: st
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call write_time(output_Dets)
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do j=1,N_states
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do j=1,N_states_diag
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CI_energy(j) = CI_electronic_energy(j) + nuclear_repulsion
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write(st,'(I4)') j
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call write_double(output_Dets,CI_energy(j),'Energy of state '//trim(st))
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call write_double(output_Dets,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states) ]
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BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2, (N_states_diag) ]
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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
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do j=1,N_states_diag
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do i=1,N_det
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CI_eigenvectors(i,j) = psi_coef(i,j)
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enddo
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@ -49,7 +51,7 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
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size(CI_eigenvectors,1),N_det,N_states,N_int,output_Dets)
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size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_Dets)
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else if (diag_algorithm == "Lapack") then
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@ -63,17 +65,18 @@ END_PROVIDER
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double precision :: s2
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j=0
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i_state = 0
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! do while(i_state.lt.N_states)
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do while(i_state.lt.min(N_states_diag,N_det))
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j+=1
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! call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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! if(dabs(s2-expected_s2).le.0.1d0)then
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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if(dabs(s2-expected_s2).le.0.1d0)then
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i_state += 1
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do i=1,N_det
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CI_eigenvectors(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy(i_state) = eigenvalues(j)
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! endif
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! enddo
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CI_eigenvectors_s2(i_state) = s2
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endif
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enddo
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deallocate(eigenvectors,eigenvalues)
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endif
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@ -86,10 +89,10 @@ subroutine diagonalize_CI
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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
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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_eigenvectors(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors
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SOFT_TOUCH psi_coef CI_electronic_energy CI_energy CI_eigenvectors CI_eigenvectors_s2
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end
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@ -1,13 +1,13 @@
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BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
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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 lowest eigenvalues of the CI matrix
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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_Dets)
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do j=1,N_states
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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_Dets,CI_SC2_energy(j),'Energy of state '//trim(st))
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@ -23,15 +23,15 @@ END_PROVIDER
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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) ]
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&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]
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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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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
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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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! CI_SC2_eigenvectors(i,j) = CI_eigenvectors(i,j)
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@ -41,17 +41,17 @@ END_PROVIDER
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double precision :: convergence
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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,N_int,threshold_convergence_SC2)
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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 by the coefficients of the
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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
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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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@ -9,6 +9,16 @@ T.set_ezfio_name( "N_states" )
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T.set_output ( "output_dets" )
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print T
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T.set_type ( "integer" )
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T.set_name ( "N_states_diag" )
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T.set_doc ( "Number of states to consider for the diagonalization " )
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T.set_ezfio_dir ( "determinants" )
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T.set_ezfio_name( "N_states_diag" )
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T.set_output ( "output_dets" )
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print T
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T.set_name ( "N_det_max_jacobi" )
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T.set_doc ( "Maximum number of determinants diagonalized by Jacobi" )
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T.set_ezfio_name( "N_det_max_jacobi" )
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@ -52,7 +52,7 @@ BEGIN_PROVIDER [ double precision, expected_s2]
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call ezfio_get_determinants_expected_s2(expected_s2)
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else
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expected_s2 = elec_alpha_num - elec_beta_num + 0.5d0 * ((elec_alpha_num - elec_beta_num)**2*0.5d0 - (elec_alpha_num-elec_beta_num))
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call ezfio_set_determinants_expected_s2(expected_s2)
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! call ezfio_set_determinants_expected_s2(expected_s2)
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endif
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END_PROVIDER
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