diff --git a/src/HF/print_GHF.f90 b/src/HF/print_GHF.f90 index 0643a7f..b140b42 100644 --- a/src/HF/print_GHF.f90 +++ b/src/HF/print_GHF.f90 @@ -85,6 +85,8 @@ subroutine print_GHF(nBas,nBas2,nO,eHF,C,P,S,ENuc,ET,EV,EJ,EK,EGHF,dipole) Sx2 = 0.25d0*trace_matrix(nO,Paa+Pbb) + 0.25d0*trace_matrix(nO,Pab+Pba)**2 & - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) + matmul(Pab,Pab)) + Sx2 = trace_matrix( + Sy2 = 0.25d0*trace_matrix(nO,Paa+Pbb) - 0.25d0*trace_matrix(nO,Pab-Pba)**2 & - 0.5d0*trace_matrix(nO,matmul(Paa,Pbb) - matmul(Pab,Pab))