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Merge branch 'master' into dev

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Anthony Scemama 2021-04-27 19:13:35 +02:00
commit 83f2f996d1
1 changed files with 7 additions and 4 deletions
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src/davidson/diagonalize_ci.irp.f
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@ -40,6 +40,7 @@ END_PROVIDER
double precision, allocatable :: e_array(:) double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:) integer, allocatable :: iorder(:)
logical :: converged logical :: converged
logical :: do_csf
PROVIDE threshold_davidson nthreads_davidson PROVIDE threshold_davidson nthreads_davidson
! Guess values for the "N_states" states of the |CI| eigenvectors ! Guess values for the "N_states" states of the |CI| eigenvectors
@ -55,10 +56,13 @@ END_PROVIDER
enddo enddo
enddo enddo
! Deactivated temporarily: bug in N_csf
! do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
do_csf = .False.
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
! if (s2_eig.and.only_expected_s2) then if (do_csf) then
if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, & call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
size(CI_eigenvectors,1),CI_electronic_energy, & size(CI_eigenvectors,1),CI_electronic_energy, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged)
@ -78,8 +82,7 @@ END_PROVIDER
N_states_diag *= 2 N_states_diag *= 2
TOUCH N_states_diag TOUCH N_states_diag
! if (s2_eig.and.only_expected_s2) then if (do_csf) then
if (s2_eig.and.only_expected_s2.and.expected_s2==0.d0) then
allocate (CI_electronic_energy_tmp (N_states_diag) ) allocate (CI_electronic_energy_tmp (N_states_diag) )
allocate (CI_eigenvectors_tmp (N_det,N_states_diag) ) allocate (CI_eigenvectors_tmp (N_det,N_states_diag) )