PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 15:12:19 +02:00
Code Releases Activity

fix bug restore_symmetry

Browse Source
This commit is contained in:
Yann Damour 2023-07-17 17:05:48 +02:00
parent 467f756379
commit bd570b19c1
1 changed files with 9 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/utils/linear_algebra.irp.f
View File

@ -1661,7 +1661,15 @@ subroutine restore_symmetry(m,n,A,LDA,thresh)
! Update i
i = i + 1
enddo
copy(i:) = 0.d0
! To nullify the remaining elements that are below the threshold
if (i == sze) then
if (-copy(i) <= thresh) then
copy(i) = 0d0
endif
else
copy(i:) = 0.d0
endif
!$OMP PARALLEL if (sze>10000) &
!$OMP SHARED(m,sze,copy_sign,copy,key,A,ii,jj) &