triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools

class triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools

Conversion Tools required to help covert Elk outputs into the TRIQS format.

Methods

axangsu2(v, th)	Calculate the rotation SU(2) matrix - see Elk's axangsu2 routine.
gen_perm(nsym, ns, na, natmtot, symmat, tr, ...)	Generate the atom permutations per symmetry.
rotaxang(rot)	This routine determines the axis of rotation vector (v) and the angle of rotation (th).
symlat_to_complex_harmonics(nsym, n_shells, ...)	This calculates the Elk (crystal) symmetries in complex spherical harmonics This follows the methodology used in Elk's rotzflm, ylmrot and ylmroty routines.
v3frac(v, eps)	This finds the fractional part of 3-vector v components.
ylmrot(p, angi, l)	calculates the rotation matrix in complex spherical harmonics for l.
ylmroty(beta, l)	returns the rotation matrix around the y-axis with angle beta.
zyz_euler(rot)	This calculates the Euler angles of matrix rot in the y-convention.

bzfoldout
plotpt3d