diff --git a/src/GT/GTpp_excitation_density.f90 b/src/GT/GTpp_excitation_density.f90 index 05f9c2d..a3be531 100644 --- a/src/GT/GTpp_excitation_density.f90 +++ b/src/GT/GTpp_excitation_density.f90 @@ -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