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Fixed energies of non-expected s2 (#9)
* Moved diag_algorithm in Davdison
This commit is contained in:
Anthony Scemama
GitHub
parent
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commit
ca4f8ebdca
2
configure
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2
configure
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@ -11,8 +11,6 @@ echo "QP_ROOT="$QP_ROOT
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# Check if the module to create new DFT functionals exists or not
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if [[ ! -d ${QP_ROOT}/src/new_functionals ]] ; then
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echo "${QP_ROOT}/src/new_functionals does NOT exists !!"
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echo "Creating a new one ..."
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cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
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fi
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2
ocaml/.gitignore
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2
ocaml/.gitignore
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@ -9,6 +9,7 @@ Input_ao_two_e_erf_ints.ml
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Input_ao_two_e_ints.ml
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Input_auto_generated.ml
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Input_becke_numerical_grid.ml
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Input_champ.ml
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Input_davidson.ml
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Input_density_for_dft.ml
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Input_determinants.ml
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@ -21,6 +22,7 @@ Input_nuclei.ml
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Input_perturbation.ml
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Input_pseudo.ml
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Input_scf_utils.ml
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Input_variance.ml
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qp_create_ezfio
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qp_create_ezfio.native
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qp_edit
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@ -40,3 +40,9 @@ doc: If |true|, use filter out all vectors with bad |S^2| values
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default: True
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interface: ezfio,provider,ocaml
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[n_det_max_full]
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type: Det_number_max
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doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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@ -1,3 +1,20 @@
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BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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implicit none
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BEGIN_DOC
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! Diagonalization algorithm (Davidson or Lapack)
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END_DOC
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if (N_det > N_det_max_full) then
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diag_algorithm = "Davidson"
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else
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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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diag_algorithm = "Lapack"
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
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implicit none
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BEGIN_DOC
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@ -114,7 +131,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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integer :: k_pairs, kl
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integer :: iter2, itertot
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
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real, allocatable :: y_s(:,:)
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double precision, allocatable :: s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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@ -264,6 +281,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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h_p(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
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@ -408,27 +426,44 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), W, size(W,1), &
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0.d0, h, size(h_p,1))
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! Penalty method
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! --------------
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if (s2_eig) then
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h = s_
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h_p = s_
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do k=1,shift2
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h(k,k) = h(k,k) + S_z2_Sz - expected_s2
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h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
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enddo
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alpha = 0.1d0
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h_p = h + alpha*h_p
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else
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h_p = h
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alpha = 0.d0
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endif
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call dgemm('T','N', shift2, shift2, sze, &
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1.d0, U, size(U,1), W, size(W,1), &
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alpha , h, size(h,1))
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! Diagonalize h_p
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! ---------------
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! Diagonalize h
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! -------------
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call lapack_diag(lambda,y,h_p,size(h_p,1),shift2)
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call lapack_diag(lambda,y,h,size(h,1),shift2)
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! Compute Energy for each eigenvector
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! -----------------------------------
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call dgemm('N','N',shift2,shift2,shift2, &
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1.d0, h, size(h,1), y, size(y,1), &
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0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N',shift2,shift2,shift2, &
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1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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0.d0, h, size(h,1))
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do k=1,shift2
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lambda(k) = h(k,k)
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enddo
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! Compute S2 for each eigenvector
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! -------------------------------
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@ -441,8 +476,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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0.d0, s_, size(s_,1))
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do k=1,shift2
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s2(k) = s_(k,k) + S_z2_Sz
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enddo
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@ -117,17 +117,24 @@ END_PROVIDER
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good_state_array = .False.
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call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
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N_det,size(eigenvectors,1))
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do j=1,N_det
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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_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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if (only_expected_s2) then
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do j=1,N_det
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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_eigvalues(j)-expected_s2).le.0.5d0)then
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i_state +=1
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index_good_state_array(i_state) = j
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good_state_array(j) = .True.
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endif
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if(i_state.eq.N_states) then
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exit
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endif
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enddo
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else
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do j=1,N_det
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index_good_state_array(j) = j
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good_state_array(j) = .True.
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enddo
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endif
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if(i_state .ne.0)then
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! Fill the first "i_state" states that have a correct S^2 value
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do j = 1, i_state
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@ -185,6 +192,16 @@ END_PROVIDER
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CI_electronic_energy(j) = eigenvalues(j)
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enddo
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endif
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do k=1,N_states_diag
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CI_electronic_energy(k) = 0.d0
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do j=1,N_det
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do i=1,N_det
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CI_electronic_energy(k) += &
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CI_eigenvectors(i,k) * CI_eigenvectors(j,k) * &
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H_matrix_all_dets(i,j)
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enddo
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enddo
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enddo
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deallocate(eigenvectors,eigenvalues)
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endif
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@ -10,12 +10,6 @@ doc: Maximum number of determinants to be printed with the program print_wf
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interface: ezfio,provider,ocaml
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default: 10000
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[n_det_max_full]
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type: Det_number_max
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doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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[n_states]
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type: States_number
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doc: Number of states to consider
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@ -1,22 +1,5 @@
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use bitmasks
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BEGIN_PROVIDER [ character*(64), diag_algorithm ]
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implicit none
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BEGIN_DOC
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! Diagonalization algorithm (Davidson or Lapack)
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END_DOC
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if (N_det > N_det_max_full) then
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diag_algorithm = "Davidson"
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else
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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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diag_algorithm = "Lapack"
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det ]
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implicit none
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BEGIN_DOC
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@ -59,7 +59,7 @@ function run_stoch() {
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@test "H2O2" { # 12.9214s
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.004888189874 2.e-5
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run -151.004888189874 4.e-5
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}
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@test "HBO" { # 13.3144s
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