triqs_dftkit.wien2k.symqmc

Pure-Python generation of the dmftproj correlated-shell symmetry file (case.symqmc), replacing the corresponding output of the dmftproj Fortran executable.

Given the dmftproj symmetry input (case.dmftsym), the projector definition (case.indmftpr) and the structure (case.struct), this builds the spinor symmetry matrices and writes them in the case.symqmc format the converter reads. It reproduces the Fortran construction: the Wigner D matrix (dmat), the orbital time-reversal operator for the magnetic (SP+SO) operations, the basis transform to the chosen angular harmonics, and the spin-1/2 phase blocks.

Covers all dmftproj spin-orbit cases:

  • non-mixing spin-diagonal bases (complex, cubic, and a fromfile basis whose spin-up and spin-down blocks coincide): the spin-reduced up/up block scaled by the +-(a+g)/2 phase, with the orbital time-reversal operator on the magnetic operations;

  • mixing bases (a fromfile basis that couples spin, e.g. the |j, m_j> basis): the full 2(2l+1) spinor representation P spinrot P^dag, with the spinor time-reversal operator -i sigma_y (x) T applied to the magnetic operations;

  • l = 0 (s) shells: the 2x2 spin phase block.

All matrices are built in double precision from the exact cubic harmonics. A case.symqmc written by a dmftproj that casts the basis or the spin phases through single-precision CMPLX differs from this output at about 1e-7.

Functions

write_symqmc(case)

Write <case>.symqmc from <case>.dmftsym, <case>.indmftpr, <case>.struct.