mod_mkxcpe2 Module
- M. Ogura, K. Burke, E. Engel
-
- 314 statements
- Source File
Exchange correlation potential making use of GGA, the parametrization is given by the PBE functional
Uses
-
- mod_datatypes
- mod_constants
Subroutines
public subroutine mkxcpe2(ir, np, rv, rholm, vxcp, excp, ylm, dylmt1, dylmf1, dylmf2, dylmtf, drrl, ddrrl, drrul, ddrrul, irmd, lmpotd, lmmax0d, use_sol)
- Author
- M. Ogura
- License
- Category
- xc-potential, potential, KKRhost
P B E
e x c h a n g e
c o r r e l a t i o n
f u n c t i o n a l
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ir | |||
| integer, | intent(in) | :: | np | |||
| real(kind=dp), | intent(in) | :: | rv | |||
| real(kind=dp), | intent(in), | dimension(lmpotd, 2) | :: | rholm |
l,m decomposed charge density |
|
| real(kind=dp), | intent(inout), | dimension(ijd,2) | :: | vxcp |
XC-potential |
|
| real(kind=dp), | intent(inout), | dimension(ijd) | :: | excp |
XC-energy |
|
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | ylm |
real spherical harmonic to a given l,m |
|
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmt1 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmf1 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmf2 | ||
| real(kind=dp), | intent(in), | dimension(ijd, lmpotd) | :: | dylmtf | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | drrl | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | ddrrl | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | drrul | ||
| real(kind=dp), | intent(in), | dimension(irmd, lmpotd) | :: | ddrrul | ||
| integer, | intent(in) | :: | irmd |
Maximum number of radial points |
||
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
||
| integer, | intent(in) | :: | lmmax0d |
(LMAX+1)^2 |
||
| logical, | intent(in) | :: | use_sol |
use_sol=0 -> PBE, use_sol=1 -> PBEsol |
public subroutine fpexcpbe(ro, rol, ro1, ro2, xr, s, c, v1, v2, exc, um, bet)
- Author
- M. Ogura
- License
- Category
- xc-potential, potential, KKRhost
D r i v e r
r o u t i n e
f o r
P B E
G G A
s u b r o u t i n e s
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 |
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| real(kind=dp), | intent(in) | :: | um | |||
| real(kind=dp), | intent(in) | :: | bet |
public subroutine excpbex(rho, s, u, v, ex, vx, llda, um)
- Author
- K. Burke, E. Engel
- License
- Category
- xc-potential, potential, KKRhost
P B E
e x c h a n g e
f o r
a
s p i n - * * u n p o l a r i z e d * *
e l e c t r o n i c
s y s t e m
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | rho |
density |
||
| real(kind=dp), | intent(in) | :: | s |
with |
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| real(kind=dp), | intent(in) | :: | u |
|
||
| real(kind=dp), | intent(in) | :: | v | |||
| real(kind=dp), | intent(out) | :: | ex |
exchange energy per electron |
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| real(kind=dp), | intent(out) | :: | vx |
exchange potential |
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| integer, | intent(in) | :: | llda | |||
| real(kind=dp), | intent(in) | :: | um |
public subroutine excpbec(rs, zeta, t, uu, vv, ww, ec, vcup, vcdn, llda, bet)
- Author
- K. Burke, E. Engel
- License
- Category
- xc-potential, potential, KKRhost
T h i s
s u b r o u t i n e
e v a l u a t e s
t h e
c o r r e l a t i o n
e n e r g y
p e r
p a r t i c l e
f o r
P B E
x c - p o t e n t i a l
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | rs |
Wigner-Seitz radius |
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| real(kind=dp), | intent(in) | :: | zeta |
relative spin polarization |
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| real(kind=dp), | intent(in) | :: | t |
|
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| real(kind=dp), | intent(in) | :: | uu |
|
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| real(kind=dp), | intent(in) | :: | vv |
|
||
| real(kind=dp), | intent(in) | :: | ww |
|
||
| real(kind=dp), | intent(out) | :: | ec |
correlation energy per particle |
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| real(kind=dp), | intent(out) | :: | vcup |
spin-dn correlation potential |
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| real(kind=dp), | intent(out) | :: | vcdn |
spin-up correlation potential |
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| integer, | intent(in) | :: | llda | |||
| real(kind=dp), | intent(in) | :: | bet |
coefficient in gradient expansion for correlation, a. |
public subroutine excgcor2(a, a1, b1, b2, b3, b4, rtrs, gg, ggrs)
- Author
- K. Burke
- License
- Category
- xc-potential, potential, KKRhost
S l i m m e d
d o w n
v e r s i o n
o f
G C O R
u s e d
i n
P W 9 1
r o u t i n e s ,
t o
i n t e r p o l a t e
L S D
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) | :: | a | ||||
| real(kind=dp) | :: | a1 | ||||
| real(kind=dp) | :: | b1 | ||||
| real(kind=dp) | :: | b2 | ||||
| real(kind=dp) | :: | b3 | ||||
| real(kind=dp) | :: | b4 | ||||
| real(kind=dp) | :: | rtrs | ||||
| real(kind=dp) | :: | gg | ||||
| real(kind=dp) | :: | ggrs |