mod_vxcspo Module
- B. Drittler
-
- 57 statements
- Source File
Calculate the spin-polarized exchange-correlation potential and the
spin-polarized exchange-correlation energy kxc=0 means : spin-polarized
exchange-correlation potential U. Von Barth and l.hedin, J. Phys. C5,1629 (1972)
with parametrization of Moruzzi, Janak, Williams kxc=1 means : spin-polarized
exchange-correlation potential U. Von Barth and L. Hedin, J. Phys. C5,1629 (1972)
with parametrization of Von Barth, Hedin
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 vxcspo(exc, fpirho, vxc, kxc, ijend, ijd)
- Author
- B. Drittler
- License
- Category
- xc-potential, KKRhost
C a l c u l a t e
t h e
s p i n - p o l a r i z e d
e x c h a n g e - c o r r e l a t i o n
p o t e n t i a l
a n d
t h e
s p i n - p o l a r i z e d
e x c h a n g e - c o r r e l a t i o n
e n e r g y
.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(out), | dimension(*) | :: | exc |
xc-energy |
|
| real(kind=dp), | intent(inout), | dimension(ijd, 2) | :: | fpirho |
spin resolved density |
|
| real(kind=dp), | intent(out), | dimension(ijd, 2) | :: | vxc |
spin polarized xc-potential |
|
| integer, | intent(in) | :: | kxc |
Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91 |
||
| integer, | intent(in) | :: | ijend | |||
| integer, | intent(in) | :: | ijd |