pointgrp Subroutine

public subroutine pointgrp(rotmat, rotname, writesymfile)

This subroutine defines the rotation matrices for all the 32 point groups and names them after J.F. Cornwell (Group Theory??) second edition Appendix D, p 324-325

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(out), dimension(64, 3, 3) :: rotmat

Rotation matrices
character(len=10), intent(out), dimension(64) :: rotname

Name of the space group
logical, optional :: writesymfile