mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
saving work
This commit is contained in:
parent
7a7f3888a2
commit
bfeb09d783
@ -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))
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user