mod_rhototb Module
- B. Drittler
-
- 183 statements
- Source File
In the paramagnetic case (nspin=1) the core valence charge times
is added to the valence charge density times
then only rho2ns(irmd,lmxtsq,natypd,1) is used .
In the spin-polarized case (nspin=2) the spin-splitted core
charge density times is converted into core charge
density times and core spin density times .
then these parts are added to corresponding parts of
the valence densities times , that are rho2ns(...,1)
which contains the charge density and rho2ns(...,2) which
contains in that case the spin density .
(see notes by b.drittler)
Note
-V. Popescu March 2002: Total orbital moment within the WS sphere is also calculated in the relativistic case; orbital density is normalised in the same way as the charge density.
Warning
The core density is spherically averaged and multiplied by therefore the core density is only added to l=0 part.
Subroutines
public subroutine rhototb(ipf, natyp, naez, nspin, rho2ns, rhoc, rhoorb, z, drdi, irws, ircut, nfu, llmsp, thetas, ntcell, kshape, ipan, chrgnt, itc, nshell, noq, conc, kaoez, catom, irm, nemb, lmpot)
- Author
- B. Drittler
- License
- Category
- core-electrons, physical-observables, KKRhost
A d d
c o r e
a n d
v a l e n c e
d e n s i t y
e x p a n d e d
i n
s p h e r i c a l
h a r m o n i c s
( c o n v e n t i o n
s e e
s u b r o u t i n e
r h o l m
)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ipf | |||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| real(kind=dp), | intent(inout), | dimension (irm, lmpot, natyp, *) | :: | rho2ns | ||
| real(kind=dp), | intent(in), | dimension (irm, *) | :: | rhoc |
core charge density |
|
| real(kind=dp), | intent(in), | dimension (irm*krel+(1-krel), natyp) | :: | rhoorb |
Orbital density |
|
| real(kind=dp), | intent(in), | dimension (*) | :: | z | ||
| real(kind=dp), | intent(in), | dimension (irm, *) | :: | drdi |
Derivative dr/di |
|
| integer, | intent(in), | dimension (*) | :: | irws |
R point at WS radius |
|
| integer, | intent(in), | dimension (0:ipand, *) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in), | dimension (*) | :: | nfu |
number of shape function components in cell 'icell' |
|
| integer, | intent(in), | dimension (natyp, *) | :: | llmsp |
lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot. |
|
| real(kind=dp), | intent(in), | dimension (irid, nfund, *) | :: | thetas |
shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion |
|
| integer, | intent(in), | dimension (*) | :: | ntcell |
Index for WS cell |
|
| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
| integer, | intent(in), | dimension (*) | :: | ipan |
Number of panels in non-MT-region |
|
| real(kind=dp), | intent(out) | :: | chrgnt | |||
| integer, | intent(in) | :: | itc | |||
| integer, | intent(in), | dimension (0:nsheld) | :: | nshell |
Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells |
|
| integer, | intent(in), | dimension (naez) | :: | noq |
Number of diff. atom types located |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | conc |
Concentration of a given atom |
|
| integer, | intent(in), | dimension (natyp, naez+nemb) | :: | kaoez |
Kind of atom at site in elem. cell |
|
| real(kind=dp), | intent(out), | dimension (natyp, 2*krel+(1-krel)*nspin) | :: | catom | ||
| integer, | intent(in) | :: | irm |
Maximum number of radial points |
||
| integer, | intent(in) | :: | nemb |
Number of 'embedding' positions |
||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |