mod_writekkrflex Module
Subroutine dealing with the printing of the needed kkrflex files for the realization of an impurity calculation with the KKRimp software package. It specifically prints the following files:
kkrflex_tmatkkrflex_intercell_refkkrflex_intercell_cmoms
Subroutines
public subroutine writekkrflex(natomimp, nspin, ielast, lmpot, alat, natyp, kshape, vbc, atomimp, hostimp, noq, zat, kaoez, conc, cmom, cminst, vinters, nemb, naez)
- License
- Category
- input-output, KKRhost
Subroutine dealing with the printing of the needed kkrflex files
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | natomimp |
Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation |
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| integer, | intent(in) | :: | nspin |
Counter for spin directions |
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| integer, | intent(in) | :: | ielast | |||
| integer, | intent(in) | :: | lmpot |
(LPOT+1)**2 |
||
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
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| integer, | intent(in) | :: | kshape |
Exact treatment of WS cell |
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| real(kind=dp), | intent(in), | dimension (2) | :: | vbc |
Potential constants |
|
| integer, | intent(in), | dimension (natomimp) | :: | atomimp | ||
| integer, | intent(in), | dimension (0:natyp) | :: | hostimp | ||
| integer, | intent(in), | dimension (naez) | :: | noq |
Number of diff. atom types located |
|
| real(kind=dp), | intent(in), | dimension (natyp) | :: | zat |
Nuclear charge |
|
| 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 |
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| real(kind=dp), | intent(in), | dimension (lmpot, natyp) | :: | cmom | ||
| real(kind=dp), | intent(in), | dimension (lmpot, natyp) | :: | cminst | ||
| real(kind=dp), | intent(in), | dimension (lmpot, naez) | :: | vinters | ||
| integer, | intent(in) | :: | nemb |
Number of 'embedding' positions |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |