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https://github.com/LCPQ/quantum_package
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Added S^2 to MRCC
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@ -364,6 +364,38 @@ end
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subroutine u0_H_u_0_mrcc(e_0,u_0,n,keys_tmp,Nint,istate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
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!
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! n : number of determinants
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!
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END_DOC
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integer, intent(in) :: n,Nint
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double precision, intent(out) :: e_0
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double precision, intent(in) :: u_0(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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integer,intent(in) :: istate
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double precision :: H_jj(n)
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double precision :: v_0(n)
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double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
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integer :: i,j
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do i = 1, n
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H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
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enddo
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do i=1,N_det_ref
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H_jj(idx_ref(i)) += delta_ii(istate,i)
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enddo
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call H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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e_0 = u_dot_v(v_0,u_0,n)/u_dot_u(u_0,n)
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end
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subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
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use bitmasks
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implicit none
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@ -119,9 +119,23 @@ END_PROVIDER
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (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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! Eigenvectors/values of the dressed CI matrix
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END_DOC
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integer :: i,j
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double precision :: ovrlp,u_dot_v
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integer :: i_good_state
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integer, allocatable :: index_good_state_array(:)
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logical, allocatable :: good_state_array(:)
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double precision, allocatable :: s2_values_tmp(:)
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integer :: i_other_state
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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integer :: i_state
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double precision :: s2,e_0
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integer :: i,j,k
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double precision, allocatable :: s2_eigvalues(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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integer, parameter :: mrcc_state = 1
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do j=1,N_states_diag
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do i=1,N_det
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@ -131,14 +145,17 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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integer :: istate
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istate = 1
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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,istate)
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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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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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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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else if (diag_algorithm == "Lapack") then
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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@ -147,8 +164,6 @@ END_PROVIDER
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do i=1,N_det
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CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
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enddo
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integer :: i_state
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double precision :: s2
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i_state = 0
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if (s2_eig) then
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do j=1,N_det
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@ -179,6 +194,98 @@ END_PROVIDER
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deallocate(eigenvectors,eigenvalues)
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endif
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if(diagonalize_s2.and.n_states_diag > 1.and. n_det >= n_states_diag)then
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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag))
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors_dressed,n_det,size(psi_det,3),size(CI_eigenvectors_dressed,1),min(n_states_diag,n_det),s2_eigvalues)
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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_dressed(i,j)
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enddo
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enddo
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if(s2_eig)then
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! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
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! closer to the "expected_s2" set as input
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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good_state_array = .False.
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i_state = 0
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do j = 1, N_states_diag
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.3d0)then
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good_state_array(j) = .True.
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i_state +=1
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index_good_state_array(i_state) = j
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endif
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enddo
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! Sorting the i_state good states by energy
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allocate(e_array(i_state),iorder(i_state))
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do j = 1, i_state
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do i = 1, N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(j))
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enddo
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
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call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
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CI_electronic_energy_dressed(j) = e_0
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e_array(j) = e_0
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iorder(j) = j
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enddo
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call dsort(e_array,iorder,i_state)
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do j = 1, i_state
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CI_electronic_energy_dressed(j) = e_array(j)
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(iorder(j)))
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do i = 1, N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,index_good_state_array(iorder(j)))
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enddo
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! call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
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! print*,'e = ',CI_electronic_energy_dressed(j)
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! print*,'<e> = ',e_0
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! call get_s2_u0(psi_det,CI_eigenvectors_dressed(1,j),N_det,size(CI_eigenvectors_dressed,1),s2)
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! print*,'s^2 = ',CI_eigenvectors_s2_dressed(j)
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! print*,'<s^2>= ',s2
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enddo
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deallocate(e_array,iorder)
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! Then setting the other states without any specific energy order
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i_other_state = 0
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do j = 1, N_states_diag
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if(good_state_array(j))cycle
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i_other_state +=1
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do i = 1, N_det
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CI_eigenvectors_dressed(i,i_state + i_other_state) = psi_coef(i,j)
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enddo
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CI_eigenvectors_s2_dressed(i_state + i_other_state) = s2_eigvalues(j)
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call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,i_state + i_other_state),n_det,psi_det,N_int,mrcc_state)
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CI_electronic_energy_dressed(i_state + i_other_state) = e_0
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enddo
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deallocate(index_good_state_array,good_state_array)
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else
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! Sorting the N_states_diag by energy, whatever the S^2 value is
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allocate(e_array(n_states_diag),iorder(n_states_diag))
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do j = 1, N_states_diag
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call u0_H_u_0_mrcc(e_0,CI_eigenvectors_dressed(1,j),n_det,psi_det,N_int,mrcc_state)
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e_array(j) = e_0
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iorder(j) = j
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enddo
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call dsort(e_array,iorder,n_states_diag)
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do j = 1, N_states_diag
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CI_electronic_energy_dressed(j) = e_array(j)
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do i = 1, N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,iorder(j))
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enddo
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CI_eigenvectors_s2_dressed(j) = s2_eigvalues(iorder(j))
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enddo
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deallocate(e_array,iorder)
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endif
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deallocate(s2_eigvalues)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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