LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity

rPT2 matching instead of pt2 matching

Browse Source
This commit is contained in:
Anthony Scemama 2019-06-04 11:14:42 +02:00
parent 20ca64fec9
commit fedc20dc31
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/cipsi/cipsi.irp.f
View File

@ -65,7 +65,7 @@ subroutine run_cipsi
do while ( & do while ( &
(N_det < N_det_max) .and. & (N_det < N_det_max) .and. &
(maxval(abs(pt2(1:N_states))) > pt2_max) .and. & (maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) & (correlation_energy_ratio <= correlation_energy_ratio_max) &
) )
write(*,'(A)') '--------------------------------------------------------------------------------' write(*,'(A)') '--------------------------------------------------------------------------------'