mod_write_tbkkr_files Module
Printing to file the TBKKR files, containing key information of the input parameters
Uses
-
- mod_datatypes
Subroutines
public subroutine write_tbkkr_files(lmax, nemb, ncls, natyp, naez, ielast, ins, alat, bravais, recbv, rbasis, cls, nacls, rcls, ezoa, atom, rr, nspin, nr, korbit, nclsd, naclsd)
- License
- Category
- input-output, KKRhost
P r i n t i n g
t o
f i l e
t h e
T B K K R
f i l e s ,
c o n t a i n i n g
k e y
i n f o r m a t i o n
o f
t h e
i n p u t
p a r a m e t e r s
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | lmax |
Maximum l component in wave function expansion |
||
| integer, | intent(in) | :: | nemb |
Number of 'embedding' positions |
||
| integer, | intent(in) | :: | ncls |
Number of reference clusters |
||
| 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) | :: | ielast | |||
| integer, | intent(in) | :: | ins |
0 (MT), 1(ASA), 2(Full Potential) |
||
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| real(kind=dp), | intent(in), | dimension (3, 3) | :: | bravais |
Bravais lattice vectors |
|
| real(kind=dp), | intent(in), | dimension (3, 3) | :: | recbv |
Reciprocal basis vectors |
|
| real(kind=dp), | intent(in), | dimension (3, naez+nemb) | :: | rbasis |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(in), | dimension (naez) | :: | cls |
Cluster around atomic sites |
|
| integer, | intent(in), | dimension (nclsd) | :: | nacls |
Number of atoms in cluster |
|
| real(kind=dp), | intent(in), | dimension (3, naclsd, nclsd) | :: | rcls |
Real space position of atom in cluster |
|
| integer, | intent(in), | dimension (naclsd, naez) | :: | ezoa |
EZ of atom at site in cluster |
|
| integer, | intent(in), | dimension (naclsd, naez) | :: | atom |
Atom at site in cluster |
|
| real(kind=dp), | intent(in), | dimension (3, 0:nr) | :: | rr |
Set of real space vectors (in a.u.) |
|
| integer, | intent(in) | :: | nspin |
Counter for spin directions |
||
| integer, | intent(in) | :: | nr |
Number of real space vectors rr |
||
| integer, | intent(in) | :: | korbit |
Spin-orbit/non-spin-orbit (1/0) added to the Schroedinger or SRA equations. Works with FP. KREL and KORBIT cannot be both non-zero. |
||
| integer, | intent(in) | :: | nclsd |
Maximum number of different TB-clusters |
||
| integer, | intent(in) | :: | naclsd |
Maximum number of atoms in a TB-cluster |