################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
"""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.
"""
import os
from ._dmftproj import (paramag_time_op, read_dmftsym, read_fromfile, read_indmftpr,
reptrans, shell_matrix, write_row)
_shell_matrix = shell_matrix
# --- included shells ---------------------------------------------------------
def _included_shells(info):
"""One entry per INCLUDED shell (l_inc in {1,2}), one per atom of its sort,
in orb order (sort, l, atom). Each shell carries l, basis name, a mixing
flag and the transform P: a spin-coupling fromfile basis gives the full
2(2l+1) P (P spinrot P^dag matrix), otherwise the (2l+1) up/up block."""
shells = []
for isort in range(info['nsort']):
s = info['sorts'][isort]
for l in s['included_ls']:
if s['basis'] == 'fromfile':
P, mixing = read_fromfile(s['sourcefile'], l)
else:
P, mixing = reptrans(s['basis'], l), False
for imu in range(1, info['mult'][isort] + 1):
atom = sum(info['mult'][:isort]) + imu
shells.append(dict(l=l, sort=isort + 1, atom=atom,
basis=s['basis'], P=P, mixing=mixing))
return shells
# --- output ------------------------------------------------------------------
def _write_matrix(f, mat):
for m in range(mat.shape[0]):
write_row(f, mat[m, :].real)
for m in range(mat.shape[0]):
write_row(f, mat[m, :].imag)
[docs]
def write_sympar(case):
"""Write <case>.sympar from <case>.dmftsym and <case>.indmftpr.
Detects ifSP/ifSO from the presence of <case>.almblm{up,dn} and the indmftpr
SO flag, exactly as oubwin/symqmc/ctqmcout. For SP+SO the file carries the
timeflag line and 2*(2l+1)-wide block-diag spinor matrices; the paramagnetic
time-reversal tail is written only when .not.ifSP."""
info = read_indmftpr(case + '.indmftpr')
shells, so = _included_shells(info), info['so']
nsym, ops = read_dmftsym(case + '.dmftsym')
natom = len(ops[0]['perm'])
ifSP = os.path.exists(case + '.almblmup') and os.path.exists(case + '.almblmdn')
ifSO = bool(so)
ifSP = ifSP or ifSO # ifSO => ifSP
timeflag = []
for op in ops:
det2 = (op['krotm'][0, 0] * op['krotm'][1, 1]
- op['krotm'][0, 1] * op['krotm'][1, 0])
timeflag.append(1 if (ifSO and det2 < 0.0) else 0)
with open(case + '.sympar', 'w') as f:
f.write('%6d %6d\n' % (nsym, natom))
for op in ops:
f.write(''.join('%6d ' % p for p in op['perm']) + '\n')
if ifSP:
f.write(''.join('%6d ' % t for t in timeflag) + '\n')
for isym, op in enumerate(ops):
for sh in shells:
_write_matrix(f, _shell_matrix(op, sh, bool(timeflag[isym]), ifSO))
if not ifSP:
for sh in shells:
_write_matrix(f, paramag_time_op(sh))