mod_sphere_gga Module
- R. Zeller, Phivos Mavropoulos
-
- 172 statements
- Source File
Generate an angular mesh and spherical harmonics for the treatement of the GGA xc-potential. For an angular integration the weights are also generated.
Uses
-
- mod_datatypes
Subroutines
public subroutine sphere_gga(lmax, yr, wtyr, rij, ijd, lmmaxd, thet, ylm, dylmt1, dylmt2, dylmf1, dylmf2, dylmtf)
- Author
- R. Zeller
- License
- Category
- xc-potential, special-functions, KKRhost
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 .
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | lmax | ||||
| real(kind=dp) | :: | yr(ijd,*) | ||||
| real(kind=dp) | :: | wtyr(ijd,*) | ||||
| real(kind=dp) | :: | rij(ijd,3) | ||||
| integer | :: | ijd | ||||
| integer | :: | lmmaxd | ||||
| real(kind=dp) | :: | thet(ijd) | ||||
| real(kind=dp) | :: | ylm(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmt1(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmt2(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmf1(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmf2(ijd,lmmaxd) | ||||
| real(kind=dp) | :: | dylmtf(ijd,lmmaxd) |
public subroutine derivylm(v1, v2, v3, lmax, rabs, ylm, dydth, dydfi, d2ydth2, d2ydfi2, d2ydthdfi)
- Author
- Ph.Mavropoulos
- License
- Category
- xc-potential, special-functions, KKRhost
C a l c u l a t e
t h e
1 s t
a n d
2 n d
d e r i v a t i v e s
o f
r e a l
s p h e r i c a l
h a r m o n i c s
w i t h
r e s p e c t
t o
\ ( \ t h e t a \ ) ,
\ ( \ p h i \ )
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | v1 | ||||
| real(kind=dp) | :: | v2 | ||||
| real(kind=dp) | :: | v3 | ||||
| integer | :: | lmax | ||||
| real(kind=dp) | :: | rabs | ||||
| real(kind=dp) | :: | ylm(*) | ||||
| real(kind=dp) | :: | dydth(*) | ||||
| real(kind=dp) | :: | dydfi(*) | ||||
| real(kind=dp) | :: | d2ydth2(*) | ||||
| real(kind=dp) | :: | d2ydfi2(*) | ||||
| real(kind=dp) | :: | d2ydthdfi(*) |