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
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
f r o m
c e p e r l e y - a l d e r
(
p a r a m e t r i z a t i o n
o f
v o s k o ,
w i l k
a n d
n u s a i r
)
(
m .
m a n n i n e n
)
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 |