madelcoef Subroutine
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- electrostatics, KKRhost
- 58 statements
- Source File
public subroutine madelcoef(linterface, lpot, a, b, smat, cleb, icleb, iend, lpotd, lmpotd, lmxspd, nclebd)
Calculation of the structure dependent Madelung coefficients for the determination of the electrostatic potential.
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 |
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| 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 |
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| integer, | intent(in) | :: | lpotd |
Maximum l component in potential expansion |
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| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
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| integer, | intent(in) | :: | lmxspd |
(2lpot+1)*2 |
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| integer, | intent(in) | :: | nclebd |
lmxspd*lmpotd |