writehoststructure Subroutine
-
- input-output, KKRhost
- 39 statements
- Source File
public subroutine writehoststructure(bravais, nrbasis, rbasis, naezd, nembd)
Uses
-
- mod_runoptions
- mod_version_info
- mod_datatypes
- mod_md5sums
- mod_ioinput
Printing to file the kkrflex_hoststructure file containing geometrical information
of the host structure to be used by the KKRimp program
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in), | dimension(3,3) | :: | bravais |
Bravais lattice vectors |
|
| integer, | intent(in) | :: | nrbasis |
Number of basis layers of right host (repeated units) |
||
| real(kind=dp), | intent(in), | dimension(3, naezd+nembd) | :: | rbasis |
Position of atoms in the unit cell in units of bravais vectors |
|
| integer, | intent(in) | :: | naezd |
Number of atoms in unit cell |
||
| integer, | intent(in) | :: | nembd |
Number of 'embedding' positions |