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Activated cfg based davidson.

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v1j4y 2022-06-14 11:29:41 +02:00
parent 8a141ef25c
commit 6592f35daf
1 changed files with 9 additions and 8 deletions
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17
src/davidson/diagonalize_ci.irp.f
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@ -5,7 +5,8 @@ BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ]
! !
! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson ! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson
END_DOC END_DOC
sigma_vector_algorithm = 'det' !sigma_vector_algorithm = 'det'
sigma_vector_algorithm = 'cfg'
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
@ -75,13 +76,13 @@ END_PROVIDER
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 else if (sigma_vector_algorithm == 'cfg') then
! call davidson_diag_H_csf(psi_det,CI_eigenvectors, & call davidson_diag_H_cfg(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 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,CI_eigenvectors, CI_s2, &