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https://github.com/LCPQ/quantum_package
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Removed diagonalize_s2
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76f4087227
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@ -167,7 +167,7 @@ END_PROVIDER
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if (s2_eig) then
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if (s2_eig) then
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do j=1,N_det
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do j=1,N_det
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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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.0.3d0)then
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if(dabs(s2-expected_s2).le.0.5d0)then
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i_state += 1
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i_state += 1
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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,i_state) = eigenvectors(i,j)
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CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
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@ -193,7 +193,7 @@ END_PROVIDER
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deallocate(eigenvectors,eigenvalues)
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deallocate(eigenvectors,eigenvalues)
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endif
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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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if(s2_eig.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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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag))
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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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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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@ -204,8 +204,6 @@ END_PROVIDER
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enddo
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enddo
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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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! 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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! closer to the "expected_s2" set as input
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@ -213,7 +211,7 @@ END_PROVIDER
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good_state_array = .False.
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good_state_array = .False.
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i_state = 0
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i_state = 0
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do j = 1, N_states_diag
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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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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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good_state_array(j) = .True.
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good_state_array(j) = .True.
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i_state +=1
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i_state +=1
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index_good_state_array(i_state) = j
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index_good_state_array(i_state) = j
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@ -261,26 +259,6 @@ END_PROVIDER
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enddo
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enddo
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deallocate(index_good_state_array,good_state_array)
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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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deallocate(s2_eigvalues)
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endif
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endif
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@ -297,6 +275,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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character*(8) :: st
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character*(8) :: st
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call write_time(output_determinants)
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call write_time(output_determinants)
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do j=1,N_states_diag
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do j=1,N_states_diag
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write(st,'(I4)') j
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
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call write_double(output_determinants,CI_energy(j),'Energy of state '//trim(st))
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call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
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call write_double(output_determinants,CI_eigenvectors_s2(j),'S^2 of state '//trim(st))
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@ -40,12 +40,6 @@ doc: Force the wave function to be an eigenfunction of S^2
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: False
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default: False
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[diagonalize_s2]
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type: logical
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doc: Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
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interface: ezfio,provider,ocaml
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default: True
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[threshold_davidson]
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[threshold_davidson]
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type: Threshold
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type: Threshold
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doc: Thresholds of Davidson's algorithm
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doc: Thresholds of Davidson's algorithm
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@ -92,7 +92,7 @@ END_PROVIDER
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
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s2_eigvalues(j) = s2
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s2_eigvalues(j) = s2
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! Select at least n_states states with S^2 values closed to "expected_s2"
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! Select at least n_states states with S^2 values closed to "expected_s2"
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if(dabs(s2-expected_s2).le.0.3d0)then
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if(dabs(s2-expected_s2).le.0.5d0)then
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i_state +=1
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i_state +=1
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index_good_state_array(i_state) = j
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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good_state_array(j) = .True.
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@ -133,7 +133,7 @@ END_PROVIDER
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print*,' We did not find any state with S^2 values close to ',expected_s2
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print*,' We did not find any state with S^2 values close to ',expected_s2
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' We will then set the first N_states eigenvectors of the H matrix'
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print*,' as the CI_eigenvectors'
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print*,' as the CI_eigenvectors'
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print*,' You should consider more states and maybe ask for diagonalize_s2 to be .True. or just enlarge the CI space'
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print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
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print*,''
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print*,''
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do j=1,min(N_states_diag,N_det)
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do j=1,min(N_states_diag,N_det)
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do i=1,N_det
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do i=1,N_det
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@ -159,7 +159,8 @@ END_PROVIDER
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deallocate(eigenvectors,eigenvalues)
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deallocate(eigenvectors,eigenvalues)
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endif
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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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if( s2_eig.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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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag))
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allocate(s2_eigvalues(N_states_diag))
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,n_det,size(psi_det,3),size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
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@ -170,8 +171,6 @@ END_PROVIDER
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enddo
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enddo
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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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! 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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! closer to the "expected_s2" set as input
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@ -179,7 +178,7 @@ END_PROVIDER
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good_state_array = .False.
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good_state_array = .False.
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i_state = 0
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i_state = 0
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do j = 1, N_states_diag
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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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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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good_state_array(j) = .True.
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good_state_array(j) = .True.
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i_state +=1
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i_state +=1
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index_good_state_array(i_state) = j
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index_good_state_array(i_state) = j
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@ -227,26 +226,6 @@ END_PROVIDER
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enddo
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enddo
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deallocate(index_good_state_array,good_state_array)
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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(e_0,CI_eigenvectors(1,j),n_det,psi_det,N_int)
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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(j) = e_array(j)
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do i = 1, N_det
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CI_eigenvectors(i,j) = psi_coef(i,iorder(j))
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enddo
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CI_eigenvectors_s2(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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deallocate(s2_eigvalues)
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endif
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endif
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