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Prepared CFG H.Psi for Vijay

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This commit is contained in:
Anthony Scemama 2022-06-10 14:28:37 +02:00
parent bc8a41fc6b
commit 31572fddc3
1 changed files with 22 additions and 3 deletions
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19
src/davidson/diagonalize_ci.irp.f
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@ -1,3 +1,13 @@
BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ]
implicit none
BEGIN_DOC
! If 'det', use <Psi_det|H|Psi_det> in Davidson
!
! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson
END_DOC
sigma_vector_algorithm = 'det'
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -61,9 +71,18 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
if (do_csf) then if (do_csf) then
if (sigma_vector_algorithm == 'det') 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)
! else if (sigma_vector_algorithm == 'cfg') then
! call davidson_diag_H_csf(psi_det,CI_eigenvectors, &
! 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)
! else
! print *, irp_here
! stop 'bug'
endif
else else
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, & call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &
size(CI_eigenvectors,1),CI_electronic_energy, & size(CI_eigenvectors,1),CI_electronic_energy, &