The charge density is developed in spherical harmonics
\begin{eqaution}
\rho(r) = \sum_{lm} \rho(lm,r) Y(r,lm) }
\end{equation}
\begin{eqaution}
\rho(lm,r) = \int \rho(r) * Y(r,lm)
\end{equation}
in the case of spin-polarization :
the spin density is developed in spherical harmonics :
\begin{eqaution}
sden(r) = \sum_{lm}{ sden(lm,r) Y(r,lm) }
\end{equation}
\begin{eqaution}
sden(lm,r) = \int sden(r) T(r,lm)
\end{equation}
is developed in
\begin{eqaution}
n(r,e) = Y(r,l'm') n(l'm',lm,r,e) Y(r,lm)
\end{equation}
Therefore a faltung of n(l'm',lm,r,e)
with the gaunt coeffients
has to be used to calculate the lm-contribution of the charge density.
Calculate the valence density of states , in the spin-polarized case spin dependent.
recognize that the density of states is always complex also in the case of
real-energy-integation (ief>0
) since in that case the energy integration
is done parallel to the real energy axis but not on the real energy axis.
In the last energy-spin loop the l-contribution of the valence charge is calculated.
Note
B. Drittler July 1989: Modified for the use of shape functions
Warning
irmin + 3
has to be less than imt
if shape functions are used.
T h e
c h a r g e
d e n s i t y
i s
d e v e l o p e d
i n
s p h e r i c a l
h a r m o n i c s
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
complex(kind=dp) | :: | den(0:(lmaxd+1)) | ||||
complex(kind=dp) | :: | df | ||||
real(kind=dp) | :: | drdi(irmd) | ||||
complex(kind=dp) | :: | gmat(lmmaxd,lmmaxd) | ||||
complex(kind=dp) | :: | ek | ||||
real(kind=dp) | :: | rho2ns(irmd,lmpotd) | ||||
integer | :: | ipan | ||||
integer | :: | ircut(0:ipand) | ||||
integer | :: | irmin | ||||
real(kind=dp) | :: | thetas(irid,nfund) | ||||
integer | :: | ifunm(*) | ||||
integer | :: | lmsp(*) | ||||
integer | :: | nsra | ||||
complex(kind=dp) | :: | qns(lmmaxd,lmmaxd,irmind:irmd,2) | ||||
complex(kind=dp) | :: | pns(lmmaxd,lmmaxd,irmind:irmd,2) | ||||
complex(kind=dp) | :: | ar(lmmaxd,lmmaxd) | ||||
complex(kind=dp) | :: | cr(lmmaxd,lmmaxd) | ||||
complex(kind=dp) | :: | pz(irmd,0:lmaxd) | ||||
complex(kind=dp) | :: | fz(irmd,0:lmaxd) | ||||
complex(kind=dp) | :: | qz(irmd,0:lmaxd) | ||||
complex(kind=dp) | :: | sz(irmd,0:lmaxd) | ||||
real(kind=dp) | :: | cleb(ncleb) | ||||
integer | :: | icleb(ncleb,4) | ||||
integer | :: | jend(lmpotd,0:lmaxd,0:lmaxd) | ||||
integer | :: | iend | ||||
complex(kind=dp) | :: | ekl(0:lmaxd) | ||||
complex(kind=dp) | :: | denlm(lmmaxd) | ||||
complex(kind=dp), | optional | :: | gflle_part(lmmaxd,lmmaxd) |