mod_mssinit Module
Calculation of the matrix in the global frame of reference
Note
Jonathan Chico: This routine seems to make use of the variables naezd and natypd, these
are unnecessary as they are duplicates of natyp and naez. These should be
unified.
Subroutines
public subroutine mssinit(ncpa, icpastart, tsst, msst, mssq, trefll, drotq, refpot, iqat, itoq, noq, conc, kmrot, natyp, naez)
- License
- Category
- single-site, KKRhost
C a l c u l a t i o n
o f
t h e
\ ( \ D e l t a
t ^ { - 1 } \ )
m a t r i x
i n
t h e
g l o b a l
f r a m e
o f
r e f e r e n c e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ncpa |
NCPA = 0/1 CPA flag |
||
| integer, | intent(in) | :: | icpastart | |||
| complex(kind=dp), | intent(in), | dimension(lmmaxd, lmmaxd, natypd) | :: | tsst |
t-matrix in the local frame |
|
| complex(kind=dp), | intent(inout), | dimension(lmmaxd, lmmaxd, natypd) | :: | msst |
(TSST-TREF)^(-1) in the LOCAL frame |
|
| complex(kind=dp), | intent(out), | dimension(lmmaxd, lmmaxd, naezd) | :: | mssq |
matrix in the global frame |
|
| complex(kind=dp), | intent(in), | dimension(lmmaxd, lmmaxd, nrefd) | :: | trefll | ||
| complex(kind=dp), | intent(in), | dimension(lmmaxd, lmmaxd, naezd) | :: | drotq |
Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation <> Oz or noncollinearity |
|
| integer, | intent(in), | dimension(naezd) | :: | refpot |
Ref. pot. card at position |
|
| integer, | intent(in), | dimension(natypd) | :: | iqat |
The site on which an atom is located on a given site |
|
| integer, | intent(in), | dimension(natypd,naezd) | :: | itoq |
Kind of atom at site in elem. cell |
|
| integer, | intent(in), | dimension(naezd) | :: | noq |
Number of diff. atom types located |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | conc |
Concentration of a given atom |
|
| integer, | intent(in) | :: | kmrot |
0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |