LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Activated cfg based davidson.

Browse Source
This commit is contained in:
v1j4y 2022-06-14 11:29:41 +02:00
parent 8a141ef25c
commit 6592f35daf
1 changed files with 9 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

17
src/davidson/diagonalize_ci.irp.f
View File

@ -5,7 +5,8 @@ BEGIN_PROVIDER [ character*(3), sigma_vector_algorithm ]
!
! If 'cfg', use <Psi_csf|H|Psi_csf> in Davidson
END_DOC
sigma_vector_algorithm = 'det'
!sigma_vector_algorithm = 'det'
sigma_vector_algorithm = 'cfg'
END_PROVIDER
BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
@ -75,13 +76,13 @@ END_PROVIDER
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 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'
else if (sigma_vector_algorithm == 'cfg') then
call davidson_diag_H_cfg(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
call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_s2, &