tbref Subroutine
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- reference-system, structural-greensfunction, single-site, KKRhost
- 182 statements
- Source File
public subroutine tbref(ez, ielast, alatc, vref, iend, lmax, ncls, nineq, nref, cleb, rcls, atom, cls, icleb, loflm, nacls, refpot, rmtref, tolrdif, tmpdir, itmpdir, iltmp, naez, lly)
Uses
-
- mod_runoptions
- mod_constants
- mod_gll13
- mod_calctref13
- global_variables
- mod_datatypes
- mod_types
- mod_getscratch
- mod_profiling
- mod_mympi
Calculate the reference system for the decimation case.
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(inout), | dimension (iemxd) | :: | ez | ||
| integer, | intent(in) | :: | ielast | |||
| real(kind=dp), | intent(in) | :: | alatc | |||
| real(kind=dp), | intent(in), | dimension (nref) | :: | vref | ||
| integer, | intent(in) | :: | iend | |||
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | ncls |
Number of reference clusters |
||
| integer, | intent(in) | :: | nineq |
Number of ineq. positions in unit cell |
||
| integer, | intent(in) | :: | nref |
Number of diff. ref. potentials |
||
| real(kind=dp), | intent(in), | dimension (ncleb, 2) | :: | cleb |
GAUNT coefficients (GAUNT) |
|
| real(kind=dp), | intent(in), | dimension (3, naclsd, nclsd) | :: | rcls |
Real space position of atom in cluster |
|
| integer, | intent(in), | dimension (naclsd, naezd+nembd) | :: | atom |
Atom at site in cluster |
|
| integer, | intent(in), | dimension (naezd+nembd) | :: | cls |
Cluster around atomic sites |
|
| integer, | intent(in), | dimension (ncleb, 4) | :: | icleb |
Pointer array |
|
| integer, | intent(in), | dimension (lm2d) | :: | loflm |
l of lm=(l,m) (GAUNT) |
|
| integer, | intent(in), | dimension (nclsd) | :: | nacls |
Number of atoms in cluster |
|
| integer, | intent(in), | dimension (naezd+nembd) | :: | refpot |
Ref. pot. card at position |
|
| real(kind=dp), | intent(in), | dimension (nref) | :: | rmtref |
Muffin-tin radius of reference system |
|
| real(kind=dp), | intent(in) | :: | tolrdif |
For distance between scattering-centers smaller than [ |
||
| character(len=80), | intent(inout) | :: | tmpdir | |||
| integer, | intent(inout) | :: | itmpdir | |||
| integer, | intent(inout) | :: | iltmp | |||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | lly |
LLY <> 0 : alpply Lloyds formula |