mod_amn2010 Module
For details see vinters2010; also used to construct the intercell potential of the host
Variables
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=8), | public, | allocatable | :: | CLEB(:,:) | |||
| integer, | public, | allocatable | :: | ICLEB(:,:) | |||
| integer, | public | :: | iend | ||||
| integer, | public | :: | ncleb | ||||
| integer, | public | :: | first | = | 1 | ||
| integer, | public | :: | amnlmaxpot |
Subroutines
public subroutine amn2010(jatom, amat, bmat, alat, gauntcoeff, lpotmax, ntotatom, ratom)
- License
- Category
- electrostatics, potential, KKRimp
Structure constants for the intersite potential
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer | :: | jatom | ||||
| real(kind=8) | :: | amat(ntotatom,(lpotmax+1)**2,(lpotmax+1)**2) | ||||
| real(kind=8) | :: | bmat(ntotatom,(lpotmax+1)**2) | ||||
| real(kind=8) | :: | alat | ||||
| type(gauntcoeff_type), | intent(in) | :: | gauntcoeff | |||
| integer | :: | lpotmax | ||||
| integer | :: | ntotatom | ||||
| real(kind=8) | :: | ratom(3,ntotatom) |