CPW91 Subroutine
-
- KKRimp, xc-potential
- 85 statements
- Source File
subroutine CPW91(FK, SK, GZ, EC, ECRS, ECZTA, RS, ZTA, T, UU, VV, WW, H, DVCUP, DVCDN)
gga91 correlation
Input rs: seitz radius zta: relative spin polarization t: abs(grad d)/(d2.ksgz) uu: (grad d)grad(abs(grad d))/(d2 * (2ksgz)3) vv: (laplacian d)/(d * (2ksgz)2) ww: (grad d)(gradzta)/(d * (2ks*gz)2 Output h: nonlocal part of correlation energy per electron dvcup,-dn: nonlocal parts of correlation potentials.
with ks=sqrt(4kf/pai), gz=[(1+zta)(2/3)+(1-zta)(2/3)]/2, & kf=cbrt(3pai*2d).
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | FK | ||||
| double precision | :: | SK | ||||
| double precision | :: | GZ | ||||
| double precision | :: | EC | ||||
| double precision | :: | ECRS | ||||
| double precision | :: | ECZTA | ||||
| double precision | :: | RS | ||||
| double precision | :: | ZTA | ||||
| double precision | :: | T | ||||
| double precision | :: | UU | ||||
| double precision | :: | VV | ||||
| double precision | :: | WW | ||||
| double precision | :: | H | ||||
| double precision | :: | DVCUP | ||||
| double precision | :: | DVCDN |