mod_mixstr Module
Performs a straight mixing between the potential from a previous iteration and the one from the current iteration to speed up convergence.
Subroutines
public subroutine mixstr(rmsavq, rmsavm, ins, lpot, lmpot, natref, nshell, nstart, nend, conc, nspin, itc, rfpi, fpi, ipf, mixing, fcm, irc, irmin, r, drdi, vons, visp, vins, vspsmo, vspsme, lsmear)
- License
- Category
- potential, KKRhost
P e r f o r m s
a
s t r a i g h t
m i x i n g
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p o t e n t i a l
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(out) | :: | rmsavq |
RMS value of the charge |
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| real(kind=dp), | intent(out) | :: | rmsavm |
RMS value of the magnetization |
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| integer, | intent(in) | :: | ins |
0 (MT), 1(ASA), 2(Full Potential) |
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| integer, | intent(in) | :: | lpot |
Maximum l component in potential expansion |
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| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
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| integer, | intent(in) | :: | natref | |||
| integer, | intent(in), | dimension(0:nsheld) | :: | nshell |
Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells |
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| integer, | intent(in) | :: | nstart |
First atom in the loop |
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| integer, | intent(in) | :: | nend |
Final atom in the loop |
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| real(kind=dp), | intent(in), | dimension(natypd) | :: | conc |
Concentration of a given atom |
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| integer, | intent(in) | :: | nspin |
Counter for spin directions |
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| integer, | intent(in) | :: | itc |
Current iteration number |
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| real(kind=dp), | intent(in) | :: | rfpi |
|
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| real(kind=dp), | intent(in) | :: | fpi |
4 |
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| integer, | intent(in) | :: | ipf |
Not real used, IPFE should be 0 |
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| real(kind=dp), | intent(in) | :: | mixing |
Magnitude of the mixing parameter |
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| real(kind=dp), | intent(in) | :: | fcm |
Factor for increased linear mixing of magnetic part of potential compared to non-magnetic part. |
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| integer, | intent(in), | dimension(natypd) | :: | irc |
R point for potential cutting |
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| integer, | intent(in), | dimension(natypd) | :: | irmin |
Max R for spherical treatment |
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| real(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | r |
Radial mesh ( in units a Bohr) |
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| real(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | drdi |
Derivative dr/di |
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| real(kind=dp), | intent(inout), | dimension(irmd, lmpotd, *) | :: | vons |
output potential (nonspherical VONS) |
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| real(kind=dp), | intent(in), | dimension(irmd, *) | :: | visp |
Spherical part of the potential |
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| real(kind=dp), | intent(in), | dimension(irmind:irmd, lmpotd, *) | :: | vins |
Non-spherical part of the potential |
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| real(kind=dp), | intent(inout), | dimension(irmd, nspotd) | :: | vspsmo | ||
| real(kind=dp), | intent(inout), | dimension(irmd, nspotd) | :: | vspsme | ||
| integer, | intent(in) | :: | lsmear |