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debugging ppRPA

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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
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4
src/QuAcK/linear_response_D_pp.f90
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@ -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

4
src/QuAcK/ppRPA.f90
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@ -56,7 +56,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
ispin = 1
! Useful quantities
! Useful quantities
nOO = nO*(nO+1)/2
nVV = nV*(nV+1)/2
@ -84,7 +84,7 @@ subroutine ppRPA(singlet_manifold,triplet_manifold,nBas,nC,nO,nV,nR,ENuc,ERHF,ER
ispin = 2
! Useful quantities
! Useful quantities
nOO = nO*(nO-1)/2
nVV = nV*(nV-1)/2