LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-17 18:15:17 +02:00
Code Releases Activity

Fix pt2_max extra iterations

Browse Source
This commit is contained in:
Anthony Scemama 2023-05-04 11:41:17 +02:00
parent d3b76e5957
commit ba2e783e8c
2 changed files with 2 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/cipsi/cipsi.irp.f
View File

@ -130,13 +130,7 @@ subroutine run_cipsi
if (qp_stop()) exit
enddo
if (.not.qp_stop()) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
if ((.not.qp_stop()).and.(N_det > N_det_max)) then
if (do_pt2) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)

8
src/cipsi/stochastic_cipsi.irp.f
View File

@ -119,13 +119,7 @@ subroutine run_stochastic_cipsi
if (qp_stop()) exit
enddo
if (.not.qp_stop()) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
call save_energy(psi_energy_with_nucl_rep, zeros)
endif
if ((.not.qp_stop()).and.(N_det > N_det_max)) then
call pt2_dealloc(pt2_data)
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)