mod_vinterface Module
It uses the structure dependent matrices AVMAD which are calculated
once in the subroutine MADELUNG2D() and saved in the DA-file avmad.unformatted ( May 2004)
For each site in a layer the summation in all other layers is split
into three parts: within the slab, over the NLEFT*NLBASIS left host
sites and over the NRIGHT*NRBASIS right host sites, the last two
steps only in case of decimation run
Note
- Adapted 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 V. Popescu feb. 2002
Subroutines
public subroutine vinterface(cmom, cminst, lpot, nspin, nlayers, natyp, v, zat, r, irws, ircut, ipan, kshape, noq, kaoez, iqat, conc, catom, icc, hostimp, nlbasis, nleft, nrbasis, nright, cmomhost, chrgnt, vinters, naez, lmpot)
- License
- Category
- potential, KKRhost
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s i d e s .
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) | :: | lpot |
Maximum l component in potential expansion |
||
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | nlayers | |||
| integer, | intent(in) | :: | natyp |
Number of kinds 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 |
R point at WS radius |
|
| 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+nembd1-1) | :: | kaoez |
Kind of atom at site in elem. cell |
|
| integer, | intent(in), | dimension (natyp) | :: | iqat |
The site on which an atom is located on a given site |
|
| 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 | ||
| integer, | intent(in) | :: | nlbasis |
Number of basis layers of left host (repeated units) |
||
| integer, | intent(in) | :: | nleft |
Number of repeated basis for left host to get converged electrostatic potentials |
||
| integer, | intent(in) | :: | nrbasis |
Number of basis layers of right host (repeated units) |
||
| integer, | intent(in) | :: | nright |
Number of repeated basis for right host to get converged electrostatic potentials |
||
| real(kind=dp), | intent(in), | dimension (lmpot, nembd1) | :: | cmomhost |
Charge moments of each atom of the (left/right) host |
|
| real(kind=dp), | intent(in) | :: | chrgnt | |||
| real(kind=dp), | dimension (lmpot, naez) | :: | vinters | |||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |