Templates to handle boundary conditions

generic Boundary condition handler More...

generic Boundary condition handler

Template Parameters

T	real data type
D	physical dimension
SC	supercell type

Default method for any dimension with OPEN boundary condition.

	SC	3D	2D	1D	comment
SUPERCELL_OPEN	n n n	n n	n	open boudary conditions
SUPERCELL_BULK	p p p	NA	NA	periodic boundary conditions in 3 dimensions, general cell
SUPERCELL_BULK+TwoPowerD	p p p	NA	NA	periodic boundary conditions in 3 dimensions, orthorombic cell
SUPERCELL_SLAB	p p n	p p	NA	periodic boundary conditions in 2 dimensions, general cell
SUPERCELL_SLAB+TwoPowerD	p p n	p p	NA	periodic boundary conditions in 2 dimensions, orthorombic cell
SUPERCELL_WIRE	p n n	p n	p	periodic boundary conditions in 1 dimension

Specialization of DTD_BConds should implement

• apply_bc(TinyVector<T,D>& displ): apply BC on displ, Cartesian displacement vector, and returns |displ|^2
• apply_bc(dr,r,rinv): apply BC on displacements
• apply_bc(dr,r): apply BC without inversion calculations
• evaluate_rsq(dr,rr,n): apply BC on dr, and compute r*r