LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-09 04:43:21 +01:00
Code Releases Activity

debugging ppRPA

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-10-14 23:11:29 +02:00
parent b3f376a81b
commit 870e4defaf
2 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/QuAcK/linear_response_D_pp.f90
View File

@ -40,7 +40,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ ERI(k,l,i,j) - ERI(k,l,j,i)
+ (ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
end do
end do
@ -63,7 +63,7 @@ subroutine linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp)
kl = kl + 1
D_pp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) &
+ (ERI(k,l,i,j) + ERI(k,l,j,i))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
+ ERI(i,j,k,l) - ERI(i,j,l,k)
end do
end do