mod_mtzero Module
Determine muffin tin zero and shift potential to muffin tin zero. For spin polarized calculations muffin tin zero is related to the average of the 2 spins.
Subroutines
public subroutine mtzero(lmpot, natyp, conc, nspin, v, vbc, z, r, drdi, imt, ircut, ipan, ntcell, lmsp, ifunm, thetas, irws, eshift, ishift, nshell, lsurf)
- License
- Category
- potential, KKRhost
D e t e r m i n e
m u f f i n
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z e r o
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p o t e n t i a l
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Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| real(kind=dp), | intent(in), | dimension(natypd) | :: | conc |
Concentration of a given atom |
|
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| real(kind=dp), | intent(inout), | dimension(irmd,lmpotd,*) | :: | v |
output potential (nonspherical VONS) |
|
| real(kind=dp), | intent(inout), | dimension(*) | :: | vbc |
Potential constants |
|
| real(kind=dp), | intent(in), | dimension(*) | :: | z |
Nuclear charge |
|
| real(kind=dp), | intent(in), | dimension(irmd,*) | :: | r |
Radial mesh ( in units a Bohr) |
|
| real(kind=dp), | intent(in), | dimension(irmd,*) | :: | drdi |
Derivative dr/di |
|
| integer, | intent(in), | dimension(*) | :: | imt |
R point at MT radius |
|
| integer, | intent(in), | dimension(0:ipand,*) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in), | dimension(*) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension(*) | :: | ntcell |
Index for WS cell |
|
| integer, | intent(in), | dimension(natypd,*) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| integer, | intent(in), | dimension(natypd,*) | :: | ifunm | ||
| real(kind=dp), | intent(in), | dimension(irid,nfund,*) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
| integer, | intent(in), | dimension(*) | :: | irws |
R point at WS radius |
|
| real(kind=dp), | intent(in) | :: | eshift | |||
| integer, | intent(in) | :: | ishift | |||
| integer, | intent(in), | dimension(0:nsheld) | :: | nshell |
Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells |
|
| logical, | intent(in) | :: | lsurf |
If True a matching with semi-inifinite surfaces must be performed |