triqs_dftkit.wien2k.sympar

Pure-Python generation of the dmftproj included-shell symmetry file (case.sympar), replacing the corresponding output of the dmftproj Fortran executable (outputqmc.f, unit ousympar).

case.sympar is the sibling of case.symqmc. Both write the same per-operation spinor symmetry matrix srot(isym)%rotrep(l,isrt)%mat (setsym.f), built identically for every shell as transmat . D(R)_lm . transmat^dag. They differ only in the shell list: symqmc covers the CORRELATED shells (l_inc==2), sympar covers ALL INCLUDED shells (l_inc in {1,2}), iterating orb(1:norb) instead of crorb(1:ncrorb). The orb ordering is (sort, l, atom) per dmftproj.f:357-387.

The per-shell basis transmat is per sort: a complex shell uses the exact identity, a cubic shell uses the exact double-precision cubic-d harmonics, as ctqmcout does. Mixed within one file (Ca complex, Os cubic for CaOs2).

sympar drops three things symqmc/ctqmcout carry: no orbital-description block at the top, no ifsplit/irep sub-block selection (always the full matrix), and no crorb%ifSOat/correp metadata. It is purely group-theoretic: header, perms, timeflag line, and the representation matrices.

Spin-orbit runs write 2*(2l+1)-wide spinor matrices. Without spin-orbit coupling, the matrices have width 2l+1, with scalar s-shell entries and a paramagnetic time-reversal tail when the input is not spin-polarized.

Functions

write_sympar(case)

Write <case>.sympar from <case>.dmftsym and <case>.indmftpr.