LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 05:53:37 +01:00
Code Releases Activity

Merge pull request #197 from Ydrnan/qp2_dev

Browse Source 
fix error pt2
This commit is contained in:
Anthony Scemama 2022-04-11 14:21:52 +02:00 committed by GitHub
commit 76b5fed5c1
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 6 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
src/cipsi/selection.irp.f
View File

@ -834,12 +834,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif
end select
end do
! To force the inclusion of determinants with a positive pt2 contribution
if (e_pert(istate) > 1d-8) then
w = -huge(1.0)
endif
! To force the inclusion of determinants with a positive pt2 contribution
if (e_pert(istate) > 1d-8) then
w = -huge(1.0)
endif
end do
!!!BEGIN_DEBUG
! ! To check if the pt2 is taking determinants already in the wf