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Message for S2 eigenvalues

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This commit is contained in:
Anthony Scemama 2020-03-17 16:14:55 +01:00
parent d9e2024554
commit 1a1d73cd6c
3 changed files with 22 additions and 21 deletions
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1
bin/qp_reset
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@ -95,6 +95,7 @@ qp set_file $ezfio
if [[ $dets -eq 1 ]] ; then if [[ $dets -eq 1 ]] ; then
rm --force -- ${ezfio}/determinants/n_det rm --force -- ${ezfio}/determinants/n_det
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
fi fi
if [[ $mos -eq 1 ]] ; then if [[ $mos -eq 1 ]] ; then

4
src/davidson/diagonalize_ci.irp.f
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@ -163,7 +163,7 @@ END_PROVIDER
print*,'!!!!!!!! WARNING !!!!!!!!!' print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected' print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested' print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2 print*,' We did not find only states with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix' print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors' print*,' as the CI_eigenvectors'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
@ -182,7 +182,7 @@ END_PROVIDER
call lapack_diag(eigenvalues,eigenvectors, & call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det) H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
CI_electronic_energy(:) = 0.d0 CI_electronic_energy(:) = 0.d0
call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,& call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int, &
min(N_det,N_states_diag),size(eigenvectors,1)) min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy ! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states_diag) do j=1,min(N_det,N_states_diag)

2
src/determinants/determinants.irp.f
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@ -771,7 +771,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
case default case default
print *, degree print *, degree
print *, "apply ex" print *, "apply ex"
! print *, 1.d0/0.d0 ! For traceback print *, 1.d0/0.d0 ! For traceback
STOP STOP
end select end select
! END INLINE ! END INLINE