mod_madelcoef Module
Calculation of the structure dependent Madelung coefficients for the determination of the electrostatic potential.
Uses
-
- mod_datatypes
- mod_constants
Subroutines
public subroutine madelcoef(linterface, lpot, a, b, smat, cleb, icleb, iend, lpotd, lmpotd, lmxspd, nclebd)
- License
- Category
- electrostatics, KKRhost
C a l c u l a t i o n
o f
t h e
M a d e l u n g
c o e f f i c i e n t s
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| logical, | intent(in) | :: | linterface |
If True a matching with semi-inifinite surfaces must be performed |
||
| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
||
| real(kind=dp), | intent(out), | dimension(lmpotd, lmpotd) | :: | a |
Madelung coefficients |
|
| real(kind=dp), | intent(out), | dimension(lmpotd) | :: | b |
Madelung coefficients |
|
| real(kind=dp), | intent(in), | dimension(lmxspd) | :: | smat |
Lattice summations coming from the Ewald method |
|
| real(kind=dp), | intent(in), | dimension(nclebd) | :: | cleb |
!! GAUNT coefficients (GAUNT) |
|
| integer, | intent(in), | dimension(nclebd,3) | :: | icleb |
Pointer array |
|
| integer, | intent(in) | :: | iend |
Number of nonzero gaunt coefficients |
||
| integer, | intent(in) | :: | lpotd |
Maximum l component in potential expansion |
||
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
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| integer, | intent(in) | :: | lmxspd |
(2lpot+1)*2 |
||
| integer, | intent(in) | :: | nclebd |
lmxspd*lmpotd |