Printing to file the kkrflex_hoststructure
file containing geometrical information
of the host structure to be used by the KKRimp program
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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 |