pwtools._flib.distsq_frac

pwtools._flib.distsq_frac = <fortran function distsq_frac>

distsq,distvecs,distvecs_frac = distsq_frac(coords_frac,cell,pbc,distsq,distvecs,distvecs_frac,[natoms,overwrite_distsq,overwrite_distvecs,overwrite_distvecs_frac])

Wrapper for distsq_frac.

Parameters:

• coords_frac (input rank-2 array('d') with bounds (natoms,3))

• cell (input rank-2 array('d') with bounds (3,3))

• pbc (input int)

• distsq (input rank-2 array('d') with bounds (natoms,natoms))

• distvecs (input rank-3 array('d') with bounds (natoms,natoms,3))

• distvecs_frac (input rank-3 array('d') with bounds (natoms,natoms,3))

• overwrite_distsq (input int, optional) – Default: 1

• overwrite_distvecs (input int, optional) – Default: 1

• overwrite_distvecs_frac (input int, optional) – Default: 1

• natoms (input int, optional) – Default: shape(coords_frac, 0)

Returns:

• distsq (rank-2 array(‘d’) with bounds (natoms,natoms))

• distvecs (rank-3 array(‘d’) with bounds (natoms,natoms,3))

• distvecs_frac (rank-3 array(‘d’) with bounds (natoms,natoms,3))