mod_lattix99 Module
Generates the real space and reciprocal lattices, this lattice is not the one used for the Eawld summation
Note
this lattice is not the one used for the Ewald summation
Uses
-
- mod_datatypes
- mod_constants
Subroutines
public subroutine lattix99(lsurf, alat, natyp, naez, conc, rws, bravais, recbv, volume0, rr, nrd, natypd)
- License
- Category
- geometry, k-points, KKRhost
G e n e r a t e s
t h e
r e a l
s p a c e
a n d
r e c i p r o c a l
l a t t i c e s
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 |