fpexcpbe Subroutine
- M. Ogura
-
- xc-potential, potential, KKRhost
- 88 statements
- Source File
public subroutine fpexcpbe(ro, rol, ro1, ro2, xr, s, c, v1, v2, exc, um, bet)
Driver routine for the PBE GGA subroutines. It is the place where the actual exchange and correlation potentials are calculated.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in), | dimension(2) | :: | ro | ||
| real(kind=dp), | intent(in), | dimension(2) | :: | rol | ||
| real(kind=dp), | intent(in), | dimension(3,2) | :: | ro1 | ||
| real(kind=dp), | intent(in), | dimension(5,2) | :: | ro2 | ||
| real(kind=dp), | intent(in) | :: | xr | |||
| real(kind=dp), | intent(in) | :: | s | |||
| real(kind=dp), | intent(in) | :: | c | |||
| real(kind=dp), | intent(out) | :: | v1 |
xc-potential up |
||
| real(kind=dp), | intent(out) | :: | v2 |
xc-potential down |
||
| real(kind=dp), | intent(out) | :: | exc |
xc-energy |
||
| real(kind=dp), | intent(in) | :: | um | |||
| real(kind=dp), | intent(in) | :: | bet |