PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Code Releases Activity

rm print ispin

Browse Source
This commit is contained in:
Abdallah Ammar 2024-08-21 09:12:22 +02:00
commit 8e6b5ed103
1 changed files with 4 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/GT/GTpp_excitation_density.f90
View File

@ -54,6 +54,8 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
if(ispin == 1) then
print*, "ispin = ", ispin
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(p, q, a, b, ab, c, d, cd, i, j, ij, k, l, kl) &
!$OMP SHARED(nC, nBas, nR, nO, rho1, rho2, ERI, X1, Y1, X2, Y2)
@ -267,6 +269,8 @@ subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1
if(ispin == 3) then
print*, "ispin = ", ispin
dim_1 = (nBas - nO) * (nBas - nO)
dim_2 = nO * nO