mod_vosko Module
- B. Drittler
-
- 64 statements
- Source File
Calculate the spin-polarized exchange-correlation potential and the spin-polarized
exchange-correlation energy from ceperley-alder
( parametrization of vosko, wilk and nusair ) ( m. manninen )
Use as input the density generated on an angular mesh (see subroutine vxclm).
fpirho(.,1) contains the charge density times and fpirho(.,2) the
spin density times . Then the ex.-cor. potential and the ex.-cor. energy on those
mesh points is calculated .
The spin-down potential is stored in vxc(.,1).
Uses
-
- mod_datatypes
Subroutines
public subroutine vosko(exc, fpirho, vxc, ijend, ijd)
- Author
- B. Drittler
- License
- Category
- xc-potential, KKRhost
Calculate the spin-polarized exchange-correlation potential and the spin-polarized exchange-correlation energy from ceperley-alder ( parametrization of vosko, wilk and nusair ) ( m. manninen )
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | dimension(*) | :: | exc |
xc-energy |
||
| real(kind=dp), | intent(inout), | dimension(ijd, 2) | :: | fpirho |
Charge and spin density times |
|
| real(kind=dp), | intent(out), | dimension(ijd, 2) | :: | vxc |
spin dependent xc-poteantial |
|
| integer, | intent(in) | :: | ijend | |||
| integer, | intent(in) | :: | ijd |