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Pierre-Francois Loos 2023-11-15 22:32:45 +01:00
parent 7a7f3888a2
commit bfeb09d783
1 changed files with 2 additions and 0 deletions
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src/HF/print_GHF.f90
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@ -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))