mod_vmadelblk Module
- B. Drittler
-
- 171 statements
- Source File
It uses the structure dependent matrices AVMAD and BVMAD which
are calculated once in the subroutine MADELUNG3D() and saved in
the DA-file abvmad.unformatted (May 2004)
The charge-moments are calculated in the subroutine vintras,
therefore vintras has to be called first.
The madelung-potential is expanded into spherical harmonics.
The lm-term of the potential of the atom is given by
where is the number of atoms
Note
-
V. Popescu Feb. 2002: Adopted for the case of more atoms on the same site, summation is done over the occupants of that site, the charge is weighted with the appropriate concentration of the occupant
-
Impurity-program adopted feb. 2004 (according to N. Papanikalou)
Subroutines
public subroutine vmadelblk(cmom, cminst, lmax, nspin, naez, v, zat, r, irws, ircut, ipan, kshape, noq, kaoez, conc, catom, icc, hostimp, vinters, nemb, lmpot, natyp)
- Author
- B. Drittler
- License
- Category
- electrostatics, potential, KKRhost
C a l c u l a t e
t h e
m a d e l u n g
p o t e n t i a l s
a n d
a d d
t h e s e
t o
t h e
p o t e n t i a l
\ ( V \ )
( i n
h e
s p i n - p o l a r i z e d
c a s e
f o r
e a c h
s p i n - d i r e c t i o n
t h i s
i s
t h e
s a m e )
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in), | dimension (lmpot, natyp) | :: | cmom |
LM moment of total charge |
|
| real(kind=dp), | intent(in), | dimension (lmpot, natyp) | :: | cminst |
charge moment of interstitial |
|
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| real(kind=dp), | intent(inout), | dimension (irmd, lmpot, npotd) | :: | v | ||
| real(kind=dp), | intent(in), | dimension (natyp) | :: | zat |
Nuclear charge |
|
| real(kind=dp), | intent(in), | dimension (irmd, natyp) | :: | r |
Radial mesh ( in units a Bohr) |
|
| integer, | intent(in), | dimension (natyp) | :: | irws |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(in), | dimension (0:ipand, natyp) | :: | ircut |
R points of panel borders |
|
| integer, | intent(in), | dimension (natyp) | :: | ipan |
Number of panels in non-MT-region |
|
| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
||
| integer, | intent(in), | dimension (naez) | :: | noq |
Number of diff. atom types located |
|
| integer, | intent(in), | dimension (natyp, naez+nemb) | :: | kaoez |
Kind of atom at site in elem. cell |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | conc |
Concentration of a given atom |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | catom | ||
| integer, | intent(in) | :: | icc |
Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom) |
||
| integer, | intent(in), | dimension (0:natyp) | :: | hostimp | ||
| real(kind=dp), | intent(out), | dimension (lmpot, naez) | :: | vinters | ||
| integer, | intent(in) | :: | nemb |
Number of 'embedding' positions |
||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |