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https://github.com/LCPQ/quantum_package
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@ -78,19 +78,6 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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END_PROVIDER
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
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!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
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! implicit none
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! BEGIN_DOC
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! ! Dressing matrix in N_det basis
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! END_DOC
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! integer :: i,j,m
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! delta_ij = 0.d0
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! delta_ii = 0.d0
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! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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implicit none
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implicit none
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@ -175,43 +162,6 @@ END_PROVIDER
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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N_states_diag,size(CI_eigenvectors_dressed,1))
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! double precision :: u_dot_u
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! double precision, allocatable :: h(:,:,:), s(:,:)
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! allocate (h(N_states,N_states,N_states), s(N_states,N_states))
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! do i=1,N_states
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! do j=1,N_states
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! s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
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! print *, 'S(',i,',',j,')', s(i,j)
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! enddo
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! enddo
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!
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! do i=1,N_states
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! h(i,i) = CI_electronic_energy_dressed(i)
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! do j=i+1,N_states
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! h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
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! h(i,j) = -h(j,i)
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! print *, 'h(',i,',',i,')', h(i,j)
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! enddo
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! print *, 'h(',i,',',i,')', h(i,i)
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! enddo
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! call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
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! do i=1,N_states
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! CI_electronic_energy_dressed(i) = eigenvalues(i)
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! do j=1,N_states
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! h(i,j) = eigenvectors(i,j)
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! enddo
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! enddo
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! do k=1,N_states
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! eigenvectors(1:N_det,k) = 0.d0
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! do i=1,N_states
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! eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
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! enddo
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! enddo
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! deallocate(h,s)
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!
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! call multi_state(CI_electronic_energy_dressed,CI_eigenvectors_dressed,size(CI_eigenvectors_dressed,1))
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deallocate (eigenvectors,eigenvalues)
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deallocate (eigenvectors,eigenvalues)
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else if (diag_algorithm == "Lapack") then
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else if (diag_algorithm == "Lapack") then
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@ -791,29 +741,8 @@ END_PROVIDER
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end do
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end do
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dIj_unique(1:size(X), s) = X(1:size(X))
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dIj_unique(1:size(X), s) = X(1:size(X))
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! double precision, external :: ddot
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! if (ddot (size(X), dIj_unique, 1, X, 1) < 0.d0) then
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! dIj_unique(1:size(X),s) = -X(1:size(X))
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! endif
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enddo
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enddo
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! Adjust phase of dIj_unique
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! double precision :: snorm
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! X = 0.d0
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! snorm = 0.d0
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! do s=1,N_states
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! norm = 0.d0
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! do i=1,N_det_non_ref
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! norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
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! enddo
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! norm = dsqrt(norm)
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! X(1:size(X)) = X(1:size(X)) + dIj_unique(1:size(X),s) * norm
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! snorm += norm
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! enddo
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! X = X/snorm
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do s=1,N_states
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do s=1,N_states
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do a_coll=1,n_exc_active
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do a_coll=1,n_exc_active
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@ -822,7 +751,6 @@ END_PROVIDER
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i = active_excitation_to_determinants_idx(j,a_coll)
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i = active_excitation_to_determinants_idx(j,a_coll)
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if (i==0) exit
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if (i==0) exit
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rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
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rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * dIj_unique(a_col,s)
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! rho_mrcc(i,s) = rho_mrcc(i,s) + active_excitation_to_determinants_val(s,j,a_coll) * X(a_col)
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enddo
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enddo
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end do
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end do
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