LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Fixed maxloc

Browse Source
This commit is contained in:
Anthony Scemama 2020-10-23 16:58:07 +02:00
parent 28cb4a5167
commit b148408938
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/selection.irp.f
View File

@ -815,7 +815,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
stop -1 stop -1
endif endif
pt2_matrix = dabs(pt2_matrix) pt2_matrix = dabs(pt2_matrix)
iwork = maxloc(pt2_matrix,1) iwork(1:N_states) = maxloc(pt2_matrix,1)
do k=1,N_states do k=1,N_states
e_pert(iwork(k)) = eigvalues(k) - E0(iwork(k)) e_pert(iwork(k)) = eigvalues(k) - E0(iwork(k))
enddo enddo