RATIONALBASIS Subroutine
subroutine RATIONALBASIS(BRAVAIS, RECBV, NBASIS, RBASIS)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=8) | :: | BRAVAIS(3,3) | ||||
| real(kind=8) | :: | RECBV(3,3) | ||||
| integer | :: | NBASIS |
@# KKRtags: VORONOI geometry This subroutine rationalises the basis vectors by shifting them by appropriate lattice vectors so that they are closest to the origin. Input: |
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| real(kind=8) | :: | RBASIS(3,*) |