lattix99 Subroutine
-
- geometry, k-points, KKRhost
- 115 statements
- Source File
public subroutine lattix99(lsurf, alat, natyp, naez, conc, rws, bravais, recbv, volume0, rr, nrd, natypd)
Uses
-
- mod_rrgen
- mod_ddet33
- mod_spatpr
- mod_crospr
- mod_idreals
generates the real space and reciprocal lattices.
BRAVAIS(I,J) are basis vectors, with I=X,Y,Z and J=A,B,C
reciprocal space vectors are in units of
RR are the direct space vectors NR+1 is the number of direct space vectors created
(structure dependent output)
Note
this lattice is not the one used for the Ewald summation
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| logical, | intent(in) | :: | lsurf |
If True a matching with semi-inifinite surfaces must be performed |
||
| real(kind=dp), | intent(in) | :: | alat |
Lattice constant in a.u. |
||
| integer, | intent(in) | :: | natyp |
Number of kinds of atoms in unit cell |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| real(kind=dp), | intent(in), | dimension(natypd) | :: | conc |
Concentration of a given atom |
|
| real(kind=dp), | intent(in), | dimension(natypd) | :: | rws |
Wigner Seitz radius |
|
| real(kind=dp), | intent(inout), | dimension(3,3) | :: | bravais |
Bravais lattice vectors, modified in idreals |
|
| real(kind=dp), | intent(out), | dimension(3,3) | :: | recbv |
Reciprocal basis vectors |
|
| real(kind=dp), | intent(out) | :: | volume0 |
Unit cell volume |
||
| real(kind=dp), | intent(inout), | dimension(3,0:nrd) | :: | rr |
Set of real space vectors (in a.u.), modified in rrgen |
|
| integer, | intent(inout) | :: | nrd |
Number of real space vectors, modified in rrgen |
||
| integer, | intent(in) | :: | natypd |
Auxiliary number of kinds of atoms in the unit cell |