mod_madelout Module
For a 2D/3D structures it reads the structure matrices from an unstructured file, and then writes them to a formatted file matrices into a file.
Uses
-
- mod_datatypes
Subroutines
public subroutine madel2out(iprint, naez, lrecamad, lmpotd, nleftoff, nrightoff, nleftall, nrightall)
- License
- Category
- input-output, electrostatics, KKRhost
R e a d s
a n d
w r i t e s
t h e
M a d e l u n g
c o e f f i c i e n t s
f o r
a
2 D
s t r u t c u r e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iprint |
Printing index controller |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | lrecamad |
Record length for unformatted files |
||
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |
||
| integer, | intent(in) | :: | nleftoff |
naez*naez |
||
| integer, | intent(in) | :: | nrightoff |
nleftoff + naeznleftnlbasis |
||
| integer, | intent(in) | :: | nleftall |
nleft*nlbasis |
||
| integer, | intent(in) | :: | nrightall |
nright*nrbasis |
public subroutine madel3out(iprint, naez, lrecabmad, smat1, smat2, lmpotd)
- License
- Category
- input-output, electrostatics, KKRhost
R e a d s
a n d
w r i t e s
t h e
M a d e l u n g
c o e f f i c i e n t s
f o r
a
3 D
s t r u t c u r e
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | iprint |
Printing index controller |
||
| integer, | intent(in) | :: | naez |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | lrecabmad |
Record length for unformatted files |
||
| real(kind=dp), | intent(in), | dimension(6,6) | :: | smat1 |
Bulk Madelung coefficients |
|
| real(kind=dp), | intent(in), | dimension(6,6) | :: | smat2 |
Bulk Madelung coefficients |
|
| integer, | intent(in) | :: | lmpotd |
(lpot+1)**2 |