EXCH91 Subroutine
-
- xc-potential, KKRimp
- 40 statements
- Source File
subroutine EXCH91(D, S, U, V, EXL, EXG, VXL, VXG)
gga91 exchange for a spin-unpolarized electronic system
input d: density s: abs(grad d)/(2kfd) u: (grad d)grad(abs(grad d))/(d2 * (2kf)3) v: (laplacian d)/(d(2kf)2) output: exchange energy (ex) and potential (vx) in ry. kf=cbrt(3pai2d).
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | D |
Density |
|||
| double precision | :: | S | ||||
| double precision | :: | U | ||||
| double precision | :: | V | ||||
| double precision | :: | EXL | ||||
| double precision | :: | EXG | ||||
| double precision | :: | VXL | ||||
| double precision | :: | VXG |