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Fixed Dsyev failed with CSF

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This commit is contained in:
Anthony Scemama 2022-08-29 15:21:10 +02:00
parent c7f3d2674b
commit 121799148f
2 changed files with 49 additions and 16 deletions
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3
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -1,4 +1,5 @@
subroutine davidson_diag_h_csf(dets_in,u_in,dim_in,energies,sze,sze_csf,N_st,N_st_diag,Nint,dressing_state,converged) subroutine davidson_diag_h_csf(dets_in, u_in, dim_in, energies, sze, sze_csf, &
N_st, N_st_diag, Nint, dressing_state,converged)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC

62
src/davidson/diagonalize_ci.irp.f
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@ -68,13 +68,21 @@ END_PROVIDER
do_csf = s2_eig .and. only_expected_s2 .and. csf_based do_csf = s2_eig .and. only_expected_s2 .and. csf_based
if (diag_algorithm == "Davidson") then if (diag_algorithm == 'Davidson') then
if (do_csf) then if (do_csf) then
if (sigma_vector_algorithm == 'det') then ! if (sigma_vector_algorithm == 'det') then
call davidson_diag_H_csf(psi_det,CI_eigenvectors, & call davidson_diag_H_csf (psi_det, &
size(CI_eigenvectors,1),CI_electronic_energy, & CI_eigenvectors, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) size(CI_eigenvectors,1), &
CI_electronic_energy, &
N_det, &
N_csf, &
min(N_csf,N_states), &
min(N_csf,N_states_diag), &
N_int, &
0, &
converged)
! else if (sigma_vector_algorithm == 'cfg') then ! else if (sigma_vector_algorithm == 'cfg') 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, &
@ -82,11 +90,19 @@ END_PROVIDER
! else ! else
! print *, irp_here ! print *, irp_here
! stop 'bug' ! stop 'bug'
endif ! endif
else else
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, & call davidson_diag_HS2(psi_det, &
size(CI_eigenvectors,1),CI_electronic_energy, & CI_eigenvectors, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) CI_s2, &
size(CI_eigenvectors,1), &
CI_electronic_energy, &
N_det, &
min(N_det,N_states), &
min(N_det,N_states_diag), &
N_int, &
0, &
converged)
endif endif
integer :: N_states_diag_save integer :: N_states_diag_save
@ -107,9 +123,17 @@ END_PROVIDER
CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save) CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy(1:N_states_diag_save)
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save) CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, & call davidson_diag_H_csf (psi_det, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & CI_eigenvectors_tmp, &
N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) size(CI_eigenvectors_tmp,1), &
CI_electronic_energy_tmp, &
N_det, &
N_csf, &
min(N_csf,N_states), &
min(N_csf,N_states_diag), &
N_int, &
0, &
converged)
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)
@ -127,9 +151,17 @@ END_PROVIDER
CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save) CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors(1:N_det,1:N_states_diag_save)
CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save) CI_s2_tmp(1:N_states_diag_save) = CI_s2(1:N_states_diag_save)
call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, & call davidson_diag_HS2(psi_det, &
size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & CI_eigenvectors_tmp, &
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0,converged) CI_s2_tmp, &
size(CI_eigenvectors_tmp,1), &
CI_electronic_energy_tmp, &
N_det, &
min(N_det,N_states), &
min(N_det,N_states_diag), &
N_int, &
0, &
converged)
CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) CI_electronic_energy(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save)
CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) CI_eigenvectors(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save)