rwfestimate90

Open mzmansour opened this issue 2 years ago • 0 comments

I had a solution of Dirac equation equation for each orbital ( P(r) and Q(r) ) and want to plug the solution into GRASP, I found that a paramter called (PZ) in file
rwfnestimate90/solvh.f90 at line 207
PZ(IORB) = PZ(IORB)/SQRT(DNORM) should be determined

Could any one give/refer to a formula for it?

Mar 08 '23 13:03 mzmansour