mod_projtau Module
Calculate the component projected TAU - matrices
Note
It is assumed that all equivalent sites IQ have the same TAU-matrix TAUQ(IQ). To get TAU(IT) the first site IQ occupied by type IT is taken to be representative for all other (NAT(IT)-1) sites occupied by IT.
Allows an atom type IT to have different orientation of its moment on different but equivalent sites IQ
Uses
-
- mod_datatypes
Subroutines
public subroutine projtau(icpaflag, cpachng, kmrot, wrtau, wrtaumq, ifiltau, eryd, nt, nq, nkmq, msst, mssq, nlinq, iqat, conc, tauq, taut, tautlin, ikm1lin, ikm2lin, drotq, ntmax, nqmax, nkmmax, linmax)
- License
- Category
- single-site, coherent-potential-approx, KKRhost
C a l c u l a t e
t h e
c o m p o n e n t
p r o j e c t e d
T A U
-
m a t r i c e s
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | icpaflag | ||||
| real(kind=dp) | :: | cpachng | ||||
| integer | :: | kmrot | ||||
| logical | :: | wrtau | ||||
| logical | :: | wrtaumq | ||||
| integer | :: | ifiltau | ||||
| complex(kind=dp) | :: | eryd | ||||
| integer | :: | nt | ||||
| integer | :: | nq | ||||
| integer | :: | nkmq(nqmax) | ||||
| complex(kind=dp) | :: | msst(nkmmax,nkmmax,ntmax) | ||||
| complex(kind=dp) | :: | mssq(nkmmax,nkmmax,nqmax) | ||||
| integer | :: | nlinq(nqmax) | ||||
| integer | :: | iqat(ntmax) | ||||
| real(kind=dp) | :: | conc(ntmax) | ||||
| complex(kind=dp) | :: | tauq(nkmmax,nkmmax,nqmax) | ||||
| complex(kind=dp) | :: | taut(nkmmax,nkmmax,ntmax) | ||||
| complex(kind=dp) | :: | tautlin(linmax,ntmax) | ||||
| integer | :: | ikm1lin(linmax) | ||||
| integer | :: | ikm2lin(linmax) | ||||
| complex(kind=dp) | :: | drotq(nkmmax,nkmmax,nqmax) | ||||
| integer | :: | ntmax | ||||
| integer | :: | nqmax | ||||
| integer | :: | nkmmax | ||||
| integer | :: | linmax |