lattice3d Subroutine
- V. Popescu
-
- geometry, k-points, electrostatics, KKRhost
- 218 statements
- Source File
public subroutine lattice3d(alat, bravais, recbv, ngmax, nrmax, nshlg, nshlr, nsg, nsr, gn, rm, rmax, gmax, iprint, nmaxd, ishld)
Generates the lattice vectors of direct and reciprocal space from basic translation vectors for a 3D system
Note
Popescu May 2004: The routine has been brought to a form which is very similar to
LATTICE2D -- from which it has been originally derived. Dimension of arrays GN,RM
changed from (4,*) to (2,*), the 4th one it is used only locally (GNR/RMR)
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 |
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| integer, | intent(out) | :: | nshlg |
Shells in reciprocal space |
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| integer, | intent(out) | :: | nshlr |
Shells in real space |
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| 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 |
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| integer, | intent(in) | :: | iprint |
Printing index control |
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| integer, | intent(in) | :: | nmaxd |
Paremeters for the Ewald summations |
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| integer, | intent(in) | :: | ishld |
Paremeters for the Ewald summations |