mod_normcoeff_so Module
Calculates the norm of the wavefunctions with full potential and spin orbit coupling. This is needed for the normalization of the coefficients c_Lks.
Note
Added mode (can be 0/1) to determine if operator is written out using
host/impurity wavefunctions. In case of mode==1 the index array
t_imp%atomimp is used to determine which position in the host
corresponds to each impurity poisition (i.e. layer index)
Warning
The gaunt coeffients are stored in index array (see subroutine gaunt)
Subroutines
public subroutine normcoeff_so(natom, ircut, lmmax0d, pns, thetas, ntcell, ifunm, ipan, lmsp, ksra, cleb, icleb, iend, drdi, irws, nspoh, mode)
- License
- Category
- spin-orbit-coupling, KKRhost
C a l c u l a t e s
t h e
n o r m
o f
t h e
w a v e f u n c t i o n s
w i t h
f u l l
p o t e n t i a l
a n d
s p i n
o r b i t
c o u p l i n g .
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | natom | |||
| integer, | intent(in), | dimension(0:ipand, natypd) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in) | :: | lmmax0d |
(LMAX+1)^2 |
||
| complex(kind=dp), | intent(in), | dimension(nspind*lmmax0d, nspind*lmmax0d, irmd, 2, natom) | :: | pns | ||
| real(kind=dp), | intent(in), | dimension(irid, nfund, *) | :: | thetas | ||
| integer, | intent(in), | dimension(*) | :: | ntcell |
Index for WS cell |
|
| integer, | intent(in), | dimension(natypd, lmpotd) | :: | ifunm | ||
| integer, | intent(in), | dimension(natypd) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in), | dimension(natypd, *) | :: | lmsp |
0,1 : non/-vanishing lm=(l,m) component of non-spherical potential |
|
| integer, | intent(in) | :: | ksra | |||
| real(kind=dp), | intent(in), | dimension(*) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
| integer, | intent(in), | dimension(ncleb, 4) | :: | icleb |
Pointer array |
|
| integer, | intent(in) | :: | iend | |||
| real(kind=dp), | intent(in), | dimension(irmd, natypd) | :: | drdi |
Derivative dr/di |
|
| integer, | intent(in), | dimension(*) | :: | irws |
R point at WS radius |
|
| integer | :: | nspoh | ||||
| integer, | intent(in) | :: | mode |