MOD_EXCHANGECORRELATION Module
This module gathers the different exchange correlation potentials
Subroutines
public subroutine CYLM02(LMAX, COSX, FAI, LPOT2P, LMMAXD, THET, YLM, DYLMT1, DYLMT2, DYLMF1, DYLMF2, DYLMTF) Deprecated
- License
- Category
- xc-potential, special-functions , KKRimp
C o m p u t e s
c o m p l e x
s p h e r i c a l
H a r m o n i c s
a n d
t h e i r
d e r i v a t i v e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | LMAX | ||||
| double precision | :: | COSX(IJD) | ||||
| double precision | :: | FAI(IJD) | ||||
| integer | :: | LPOT2P | ||||
| integer | :: | LMMAXD | ||||
| double precision | :: | THET(IJD) | ||||
| double precision | :: | YLM(IJD,LMMAXD) | ||||
| double precision | :: | DYLMT1(IJD,LMMAXD) | ||||
| double precision | :: | DYLMT2(IJD,LMMAXD) | ||||
| double precision | :: | DYLMF1(IJD,LMMAXD) | ||||
| double precision | :: | DYLMF2(IJD,LMMAXD) | ||||
| double precision | :: | DYLMTF(IJD,LMMAXD) |
public subroutine SPHERE_GGA(LMAX, YR, WTYR, RIJ, IJD, LMMAXD, THET, YLM, DYLMT1, DYLMT2, DYLMF1, DYLMF2, DYLMTF)
- Author
- R. Zeller, Phivos Mavropoulos
- Date
- February 1996, July 2007
- License
- Category
- special-functions, radial-grid, KKRimp
G e n e r a t e
a n
a n g u l a r
m e s h
a n d
s p h e r i c a l
h a r m o n i c s
a t
t h o s e
m e s h
p o i n t s .
F o r
a n
a n g u l a r
i n t e g r a t i o n
t h e
w e i g h t s
a r e
g e n e r a t e d
.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | LMAX | ||||
| double precision | :: | YR(IJD,(LMAX+1)**2) | ||||
| double precision | :: | WTYR(IJD,(LMAX+1)**2) | ||||
| double precision | :: | RIJ(IJD,3) | ||||
| integer | :: | IJD | ||||
| integer | :: | LMMAXD | ||||
| double precision | :: | THET(IJD) | ||||
| double precision | :: | YLM(IJD,LMMAXD) | ||||
| double precision | :: | DYLMT1(IJD,LMMAXD) | ||||
| double precision | :: | DYLMT2(IJD,LMMAXD) | ||||
| double precision | :: | DYLMF1(IJD,LMMAXD) | ||||
| double precision | :: | DYLMF2(IJD,LMMAXD) | ||||
| double precision | :: | DYLMTF(IJD,LMMAXD) |
public subroutine derivylm(v1, v2, v3, lmax, Rabs, Ylm, dYdth, dYdfi, d2Ydth2, d2Ydfi2, d2Ydthdfi)
- Author
- Ph.Mavropoulos
- Date
- July 2007
- License
- Category
- special-functions, numerical-tools, KKRimp
G e n e r a t e
a n
a n g u l a r
m e s h
a n d
s p h e r i c a l
h a r m o n i c s
a t
t h o s e
m e s h
p o i n t s .
F o r
a n
a n g u l a r
i n t e g r a t i o n
t h e
w e i g h t s
a r e
g e n e r a t e d
.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=8) | :: | v1 | ||||
| real(kind=8) | :: | v2 | ||||
| real(kind=8) | :: | v3 | ||||
| integer | :: | lmax | ||||
| real(kind=8) | :: | Rabs | ||||
| real(kind=8) | :: | Ylm(*) | ||||
| real(kind=8) | :: | dYdth(*) | ||||
| real(kind=8) | :: | dYdfi(*) | ||||
| real(kind=8) | :: | d2Ydth2(*) | ||||
| real(kind=8) | :: | d2Ydfi2(*) | ||||
| real(kind=8) | :: | d2Ydthdfi(*) |
public subroutine SPHER(YLM, L, X) Deprecated
- License
- Category
- special-functions, numerical-tools, KKRimp
S p h e r i c a l
h a r m o n i c s
e x c e p t
t h e
f a c t o r
\ ( \ e x p { i
m
\ p h i } \ )
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| double precision | :: | YLM(*) | ||||
| integer | :: | L | ||||
| double precision | :: | X |
public subroutine RINIT(N, A)
- License
- Category
- numerical-tools, KKRimp
S e t t i n g
t h e
f i r s t
N
v a l u e s
o f
a
` r e a l
( k i n d = d p ) `
a r r a y
A
t o
z e r o
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | N | ||||
| double precision | :: | A(*) |