mod_lattice3d Module
- V. Popescu
-
- 224 statements
- Source File
Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 3D system
Uses
-
- mod_datatypes
- mod_constants
Subroutines
public subroutine lattice3d(alat, bravais, recbv, ngmax, nrmax, nshlg, nshlr, nsg, nsr, gn, rm, rmax, gmax, iprint, nmaxd, ishld)
- Author
- V. Popescu
- License
- Category
- geometry, k-points, electrostatics, KKRhost
Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 3D system
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| 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 |
|
| integer, | intent(out) | :: | ngmax |
Number of reciprocal space vectors |
||
| integer, | intent(out) | :: | nrmax |
Number of real space vectors rr |
||
| integer, | intent(out) | :: | nshlg |
Shells in reciprocal space |
||
| integer, | intent(out) | :: | nshlr |
Shells in real space |
||
| integer, | intent(inout), | dimension (ishld) | :: | nsg | ||
| integer, | intent(inout), | dimension (ishld) | :: | nsr | ||
| real(kind=dp), | intent(inout), | dimension (3, nmaxd) | :: | gn |
x,y,z of |
|
| real(kind=dp), | intent(inout), | dimension (3, nmaxd) | :: | rm |
x,y,z of |
|
| real(kind=dp), | intent(inout) | :: | rmax |
Ewald summation cutoff parameter for real space summation |
||
| real(kind=dp), | intent(inout) | :: | gmax |
Ewald summation cutoff parameter for reciprocal space summation |
||
| integer, | intent(in) | :: | iprint |
Printing index control |
||
| integer, | intent(in) | :: | nmaxd |
Paremeters for the Ewald summations |
||
| integer, | intent(in) | :: | ishld |
Paremeters for the Ewald summations |