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Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
This commit is contained in:
Anthony Scemama 2019-02-22 17:59:19 +01:00 committed by GitHub
parent f5ecf72f5c
commit ca4f8ebdca
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GPG Key ID: 4AEE18F83AFDEB23
8 changed files with 81 additions and 48 deletions

2
configure vendored
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@ -11,8 +11,6 @@ echo "QP_ROOT="$QP_ROOT
# Check if the module to create new DFT functionals exists or not
if [[ ! -d ${QP_ROOT}/src/new_functionals ]] ; then
echo "${QP_ROOT}/src/new_functionals does NOT exists !!"
echo "Creating a new one ..."
cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
fi

2
ocaml/.gitignore vendored
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@ -9,6 +9,7 @@ Input_ao_two_e_erf_ints.ml
Input_ao_two_e_ints.ml
Input_auto_generated.ml
Input_becke_numerical_grid.ml
Input_champ.ml
Input_davidson.ml
Input_density_for_dft.ml
Input_determinants.ml
@ -21,6 +22,7 @@ Input_nuclei.ml
Input_perturbation.ml
Input_pseudo.ml
Input_scf_utils.ml
Input_variance.ml
qp_create_ezfio
qp_create_ezfio.native
qp_edit

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@ -40,3 +40,9 @@ doc: If |true|, use filter out all vectors with bad |S^2| values
default: True
interface: ezfio,provider,ocaml
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000

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@ -1,3 +1,20 @@
BEGIN_PROVIDER [ character*(64), diag_algorithm ]
implicit none
BEGIN_DOC
! Diagonalization algorithm (Davidson or Lapack)
END_DOC
if (N_det > N_det_max_full) then
diag_algorithm = "Davidson"
else
diag_algorithm = "Lapack"
endif
if (N_det < N_states) then
diag_algorithm = "Lapack"
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
implicit none
BEGIN_DOC
@ -114,7 +131,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
integer :: k_pairs, kl
integer :: iter2, itertot
double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
double precision, allocatable :: y(:,:), h(:,:), h_p(:,:), lambda(:), s2(:)
real, allocatable :: y_s(:,:)
double precision, allocatable :: s_(:,:), s_tmp(:,:)
double precision :: diag_h_mat_elem
@ -264,6 +281,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Small
h(N_st_diag*itermax,N_st_diag*itermax), &
h_p(N_st_diag*itermax,N_st_diag*itermax), &
y(N_st_diag*itermax,N_st_diag*itermax), &
s_(N_st_diag*itermax,N_st_diag*itermax), &
s_tmp(N_st_diag*itermax,N_st_diag*itermax), &
@ -408,27 +426,44 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h_p,1))
! Penalty method
! --------------
if (s2_eig) then
h = s_
h_p = s_
do k=1,shift2
h(k,k) = h(k,k) + S_z2_Sz - expected_s2
h_p(k,k) = h_p(k,k) + S_z2_Sz - expected_s2
enddo
alpha = 0.1d0
h_p = h + alpha*h_p
else
h_p = h
alpha = 0.d0
endif
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
alpha , h, size(h,1))
! Diagonalize h_p
! ---------------
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h_p,size(h_p,1),shift2)
call lapack_diag(lambda,y,h,size(h,1),shift2)
! Compute Energy for each eigenvector
! -----------------------------------
call dgemm('N','N',shift2,shift2,shift2, &
1.d0, h, size(h,1), y, size(y,1), &
0.d0, s_tmp, size(s_tmp,1))
call dgemm('T','N',shift2,shift2,shift2, &
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, h, size(h,1))
do k=1,shift2
lambda(k) = h(k,k)
enddo
! Compute S2 for each eigenvector
! -------------------------------
@ -441,8 +476,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
0.d0, s_, size(s_,1))
do k=1,shift2
s2(k) = s_(k,k) + S_z2_Sz
enddo

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@ -117,17 +117,24 @@ END_PROVIDER
good_state_array = .False.
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
if (only_expected_s2) then
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
else
do j=1,N_det
index_good_state_array(j) = j
good_state_array(j) = .True.
enddo
endif
if(i_state .ne.0)then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
@ -185,6 +192,16 @@ END_PROVIDER
CI_electronic_energy(j) = eigenvalues(j)
enddo
endif
do k=1,N_states_diag
CI_electronic_energy(k) = 0.d0
do j=1,N_det
do i=1,N_det
CI_electronic_energy(k) += &
CI_eigenvectors(i,k) * CI_eigenvectors(j,k) * &
H_matrix_all_dets(i,j)
enddo
enddo
enddo
deallocate(eigenvectors,eigenvalues)
endif

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@ -10,12 +10,6 @@ doc: Maximum number of determinants to be printed with the program print_wf
interface: ezfio,provider,ocaml
default: 10000
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[n_states]
type: States_number
doc: Number of states to consider

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@ -1,22 +1,5 @@
use bitmasks
BEGIN_PROVIDER [ character*(64), diag_algorithm ]
implicit none
BEGIN_DOC
! Diagonalization algorithm (Davidson or Lapack)
END_DOC
if (N_det > N_det_max_full) then
diag_algorithm = "Davidson"
else
diag_algorithm = "Lapack"
endif
if (N_det < N_states) then
diag_algorithm = "Lapack"
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, N_det ]
implicit none
BEGIN_DOC

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@ -59,7 +59,7 @@ function run_stoch() {
@test "H2O2" { # 12.9214s
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.004888189874 2.e-5
run -151.004888189874 4.e-5
}
@test "HBO" { # 13.3144s