From a579ab830e7ba3ba051a0e55f62d146907d81e3e Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Wed, 24 Jun 2026 16:24:37 +0200 Subject: [PATCH 1/6] [wien2k] fix dmftproj port for non-centrosymmetric cells The port was validated only on centrosymmetric, trivial-rotloc, d-shell fixtures (CaOs2, SrVO3). Non-centrosymmetric spin-orbit cells (the dft_tools#148 regime) hit three convention bugs in the p-shell and local-frame paths: - _CUBIC[1]: the cubic l=1 (p) transform was un-normalized and row-ordered pz,py,px instead of the Fortran px,py,pz, so P P^dag != I. _CUBIC[2] (d) was correct, so the d-shell tests never caught it. - The non-mixing magnetic (time-inversion) operations used conj(P.T) where the antiunitary basis change needs P.T (symqmc and sympar shell matrices, and the ctqmcout Rloc rotrep). The mixing path already used P.T; the non-mixing path was inconsistent. It is a no-op for real bases (complex-identity, cubic-d), so only the p-shell with its imaginary p_y row was affected. - The non-mixing ctqmcout path dropped the struct reference local rotation rotloc_ref (beta=pi/2 for Te) that the mixing path composes via rotloc_rotl_so. Both the Rloc rotrep and the projector rotation now compose it; the projector uses dmat(R[isym]) @ dmat(rotloc_ref), the orbital dmat of the full rotloc (rot_projectmat.f), no spin part, no time reversal. Verified against the dmftproj Fortran on the identical lapw2 -almd output (tellurium, P3_1 21, SP+SO): case.symqmc and case.sympar match to 6e-8 and case.ctqmcout (Rloc rotrep + all projectors) to 2e-8, the float32 cubic-template floor; the only larger field is elecn (36 vs 35.999998, a float32 almblm value). Centrosymmetric CaOs2 is byte-identical. Adds a non-centrosymmetric tellurium case.symqmc regression test (small symmetry inputs, no almblm) and a cubic l=1 unitarity check. --- python/triqs_dftkit/wien2k/_dmftproj.py | 23 +++--- python/triqs_dftkit/wien2k/ctqmcout.py | 50 ++++------- python/triqs_dftkit/wien2k/outband.py | 20 ++--- python/triqs_dftkit/wien2k/parproj.py | 25 ++---- test/python/wien2k/CMakeLists.txt | 11 +++ test/python/wien2k/Te.dmftsym | 49 +++++++++++ test/python/wien2k/Te.indmftpr | 8 ++ test/python/wien2k/Te.struct | 37 +++++++++ .../wien2k/wien2k_dmftproj_common_python.py | 17 ++++ .../wien2k/wien2k_symqmc_noncentrosym.py | 78 ++++++++++++++++++ test/python/wien2k/wien2k_symqmc_te.ref.npy | Bin 0 -> 10496 bytes 11 files changed, 242 insertions(+), 76 deletions(-) create mode 100644 test/python/wien2k/Te.dmftsym create mode 100644 test/python/wien2k/Te.indmftpr create mode 100644 test/python/wien2k/Te.struct create mode 100644 test/python/wien2k/wien2k_symqmc_noncentrosym.py create mode 100644 test/python/wien2k/wien2k_symqmc_te.ref.npy diff --git a/python/triqs_dftkit/wien2k/_dmftproj.py b/python/triqs_dftkit/wien2k/_dmftproj.py index 57f9c4a..9db5a04 100644 --- a/python/triqs_dftkit/wien2k/_dmftproj.py +++ b/python/triqs_dftkit/wien2k/_dmftproj.py @@ -103,7 +103,9 @@ def read_two_complex(r): _COMPLEX = {l: np.eye(2 * l + 1, dtype=complex) for l in range(4)} _CUBIC = { - 1: np.array([[2**-0.5, 0, -2**-0.5], [-1j*2**-0.5, 0, -1j*2**-0.5], [0, 1, 0]], dtype=complex), + 1: np.array([[2 ** -0.5, 0, -(2 ** -0.5)], + [-1j * 2 ** -0.5, 0, -1j * 2 ** -0.5], + [0, 1, 0]], dtype=complex), 2: np.array([ [0, 0, 1, 0, 0], [2 ** -0.5, 0, 0, 0, 2 ** -0.5], @@ -263,6 +265,13 @@ def rotloc_rotl_so(l, ref, ops, iatom, iref): return rotl, timeinv +def rotloc_orbital(l, ref, ops, iatom, iref): + """Orbital part of the full local rotation R[isym] * rotloc_ref.""" + op = next(o for o in ops if o['perm'][iref - 1] == iatom) + return dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) @ \ + dmat(l, ref['a'], ref['b'], ref['g'], float(ref['iprop'])) + + def mixing_rotrep(op, l, P, ti): """The full 2(2l+1) spinor representation D(R)_{new_i} = P spinrot P^dag of one symmetry operation in a spin-coupling (mixing) basis, with the spinor @@ -625,18 +634,6 @@ def fmt_scalar(x): return '%.16f' % x if abs(x) < 1e5 else '%.16E' % x -def require_identity_struct(case): - """Fail explicitly until representative struct rotations are ported.""" - with open(case + '.struct') as f: - lines = f.readlines() - for i, line in enumerate(lines): - if 'LOCAL ROT MATRIX:' in line: - rows = [line.split(':', 1)[1], *lines[i + 1:i + 3]] - rotation = np.array([[to_float(x) for x in row.split()] for row in rows]) - if not np.allclose(rotation, np.eye(3), atol=1e-7, rtol=0): - raise NotImplementedError('non-identity struct local rotations are not implemented yet') - - def validate_spin_windows(spins, info, windows, below=None): """Require valid selected windows and the same absolute bands in both spins.""" if len(spins) != 2: diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py index 22f6e16..0243a90 100644 --- a/python/triqs_dftkit/wien2k/ctqmcout.py +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -60,9 +60,9 @@ from scipy.linalg.lapack import zheev from scipy.linalg.blas import zgemm -from ._dmftproj import (build_orbs as _build_orbs, require_identity_struct, validate_spin_windows, band_index_window, dmat, fmt_scalar, read_almblm, +from ._dmftproj import (build_orbs as _build_orbs, validate_spin_windows, band_index_window, dmat, fmt_scalar, read_almblm, read_dmftsym, read_fromfile, read_indmftpr, reptrans, - rotloc_rotl_so, select_band_window, select_window, + rotloc_orbital, rotloc_rotl_so, select_band_window, select_window, tmat, write_row) @@ -102,34 +102,23 @@ def _build_crorbs(info): # --- Rloc spinor representation (set_rotloc.f / setsym.f) --------------------- -def _rloc_rotrep(op, l, transmat, ifSO): - """rotloc%rotrep(l)%mat, the Rloc rotation in the new basis for a non-mixing - shell, with identity struct local rotation (rotloc_ref Euler = 0). - - Under SO it is the 2(2l+1) spinor rotation: rotloc%rotl = - blkdiag(ephase*D, conj(ephase)*D), rotrep = S rotl S^H, S = - blkdiag(transmat, transmat). Without SO srot%timeinv is always false, there - is no spin phase, and it reduces to the bare (2l+1) transmat D transmat^H +def _rloc_rotrep(l, ref, ops, iatom, iref, transmat, ifSO): + """rotloc(iatom)%rotrep(l)%mat for a non-mixing shell: the composed Rloc + spinor rotation rotloc_ref then the symmetry op mapping iref onto iatom + (set_rotloc.f / setsym.f), put into the new basis with S = blkdiag(transmat, + transmat). Shares rotloc_rotl_so with the mixing path so the non-trivial + struct reference rotation rotloc_ref (e.g. Te, beta=pi/2) is not dropped. + Without SO it reduces to the bare (2l+1) D(op)D(ref) transmat sandwich (set_rotloc.f non-SO branch). Returns (rotrep, timeinv).""" - a, b, g, iprop = op['a'], op['b'], op['g'], op['iprop'] - D = dmat(l, a, b, g, float(iprop)) if not ifSO: + D = rotloc_orbital(l, ref, ops, iatom, iref) return transmat @ D @ np.conj(transmat.T), False - krotm = op['krotm'] - det2 = krotm[0, 0] * krotm[1, 1] - krotm[0, 1] * krotm[1, 0] - timeinv = det2 < 0.0 - phase = (g - a) if timeinv else (a + g) - if timeinv: - D = tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal - ephase = np.exp(1j * phase / 2) + rotl, timeinv = rotloc_rotl_so(l, ref, ops, iatom, iref) d = 2 * l + 1 - rotl = np.zeros((2 * d, 2 * d), dtype=complex) - rotl[:d, :d] = ephase * D - rotl[d:, d:] = np.conj(ephase) * D S = np.zeros((2 * d, 2 * d), dtype=complex) S[:d, :d] = transmat S[d:, d:] = transmat - rotrep = S @ rotl @ np.conj(S.T) + rotrep = (S @ rotl @ S.T) if timeinv else (S @ rotl @ np.conj(S.T)) return rotrep, timeinv @@ -148,7 +137,6 @@ def write_ctqmcout(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .ctqmcout in the dmftproj format.""" info = read_indmftpr(case + '.indmftpr') - require_identity_struct(case) nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) up, dn = case + '.almblmup', case + '.almblmdn' @@ -230,12 +218,6 @@ def write_ctqmcout(case): # rot_projectmat applies dmat(l, a, b, g, iprop) in the |lm> basis # (rot_projectmat.f:59-65). For atom 2 this is a non-trivial in-plane # rotation (a=270) that mixes the m-rows; omitting it flips the m=1,2 rows. - rotloc_op = {} - for icr, cr in enumerate(crorbs): - iref = sum(info['mult'][:cr['sort'] - 1]) + 1 - rotloc_op[icr] = next(o for o in ops - if o['perm'][iref - 1] == cr['atom']) - # ---- raw correlated projector mat_rep, then Loewdin orthonormalize ---- # Non-mixing: mat_rep[(icr, ik, is)] -> (2l+1, nbsel) per spin block. # Mixing: mat_rep[(icr, ik)] -> (2*(2l+1), nbsel), the stacked spinor block. @@ -247,8 +229,8 @@ def write_ctqmcout(case): d = 2 * l + 1 transmat = transmats[(l, sort)] ismix = mixing[(l, sort)] - op = rotloc_op[icr] - rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + ref = rotloc_ref[sort - 1] + rot = rotloc_orbital(l, ref, ops, atom, sum(info['mult'][:sort - 1]) + 1) for ik in range(nk): incl, nb_bot, nb_top = windows[ik] if not incl: @@ -328,8 +310,8 @@ def write_ctqmcout(case): rloc_blocks.append(_rloc_rotrep_mixing( l, rotloc_ref[cr['sort'] - 1], ops, cr['atom'], iref, transmat)) else: - op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) - rloc_blocks.append(_rloc_rotrep(op, l, transmat, ifSO)) + rloc_blocks.append(_rloc_rotrep( + l, rotloc_ref[cr['sort'] - 1], ops, cr['atom'], iref, transmat, ifSO)) # ---- write ---- with open(case + '.ctqmcout', 'w') as f: diff --git a/python/triqs_dftkit/wien2k/outband.py b/python/triqs_dftkit/wien2k/outband.py index 65e5787..74814ad 100644 --- a/python/triqs_dftkit/wien2k/outband.py +++ b/python/triqs_dftkit/wien2k/outband.py @@ -51,8 +51,8 @@ import numpy as np from scipy.linalg.blas import zgemm -from ._dmftproj import (require_identity_struct, validate_spin_windows, dmat, read_almblm, read_dmftsym, read_fromfile, - read_indmftpr, reptrans, select_window, to_float, +from ._dmftproj import (validate_spin_windows, dmat, read_almblm, read_dmftsym, read_fromfile, + read_indmftpr, reptrans, rotloc_orbital, select_window, to_float, write_row) from .ctqmcout import _build_crorbs, _sqrt_inv from .parproj import (_build_matn_rep, _build_matn_rep_mixing, _build_orbs) @@ -108,7 +108,6 @@ def write_outband(case): info, eferm = _read_indmftpr_band(case + '.indmftpr') if not info['so']: raise NotImplementedError('non-spin-orbit projectors are not implemented yet') - require_identity_struct(case) if info['proj_mode'] != 0: raise NotImplementedError('this output currently supports projection mode 0') nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) @@ -158,12 +157,6 @@ def write_outband(case): # rot_projectmat local rotation: the op mapping the sort representative onto # this atom (set_projections.f via rot_projectmat). Same as ctqmcout/parproj. - rotloc_op = {} - for o in orbs: - iref = sum(info['mult'][:o['sort'] - 1]) + 1 - rotloc_op[o['atom']] = next(op for op in ops - if op['perm'][iref - 1] == o['atom']) - # ---- correlated projector mat_rep, then Loewdin orthonormalize ---- mat_rep = {} for icr, cr in enumerate(crorbs): @@ -173,8 +166,8 @@ def write_outband(case): d = 2 * l + 1 transmat = transmats[(l, sort)] ismix = mixing[(l, sort)] - op = rotloc_op[atom] - rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + ref = rotloc_ref[sort - 1] + rot = rotloc_orbital(l, ref, ops, atom, sum(info['mult'][:sort - 1]) + 1) for ik in range(nk): incl, nb_bot, nb_top = windows[ik] if not incl: @@ -236,8 +229,9 @@ def write_outband(case): for o in orbs: l = o['l'] transmat = transmats[(l, o['sort'])] - op = rotloc_op[o['atom']] - rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + ref = rotloc_ref[o['sort'] - 1] + iref = sum(info['mult'][:o['sort'] - 1]) + 1 + rot = rotloc_orbital(l, ref, ops, o['atom'], iref) if mixing[(l, o['sort'])]: matn_reps[(o['atom'], o['l'])] = _build_matn_rep_mixing( o, info, spins, windows, transmat, rot) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index 22488a0..b215301 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -57,9 +57,9 @@ import os import numpy as np -from ._dmftproj import (build_orbs as _build_orbs, require_identity_struct, validate_spin_windows, band_index_window, dmat, mixing_rotrep, read_almblm, read_dmftsym, +from ._dmftproj import (build_orbs as _build_orbs, validate_spin_windows, band_index_window, dmat, mixing_rotrep, read_almblm, read_dmftsym, read_fromfile, read_indmftpr, reptrans, - rotloc_rotl_so, select_band_window, select_window, tmat, write_row) + rotloc_orbital, rotloc_rotl_so, select_band_window, select_window, tmat, write_row) def _op_timeinv(op, ifSO=True): @@ -117,15 +117,14 @@ def _srot_rotrep_nonmixing(op, l, transmat, ifSO=True): # --- rotloc rotrep (set_rotloc.f) under SP+SO, non-mixing -------------------- -def _rotloc_rotrep_nonso(orb, ops, info, transmat): +def _rotloc_rotrep_nonso(orb, ops, info, ref, transmat): """rotloc(iatom)%rotrep(l)%mat without SO: the bare (2l+1) Rloc rotation in the new basis, transmat D(Rloc)_{lm} transmat^H with D(Rloc) the symmetry op mapping the sort representative onto this atom (set_rotloc.f non-SO branch). srot%timeinv is always false under non-SO, so timeinv=False.""" l = orb['l'] iref = sum(info['mult'][:orb['sort'] - 1]) + 1 - op = next(o for o in ops if o['perm'][iref - 1] == orb['atom']) - D = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + D = rotloc_orbital(l, ref, ops, orb['atom'], iref) return transmat @ D @ np.conj(transmat.T), False @@ -422,7 +421,6 @@ def write_parproj(case): """Read .almblm{up,dn}, .indmftpr, .struct, .dmftsym and write .parproj in the dmftproj format.""" info = read_indmftpr(case + '.indmftpr') - require_identity_struct(case) nsym, ops, rotloc_ref = read_dmftsym(case + '.dmftsym', rotloc=True) spin_files = [case + '.almblmup', case + '.almblmdn'] @@ -476,12 +474,6 @@ def write_parproj(case): # rot_projectmat local rotation: the op mapping the representative atom of # the sort onto this atom (set_projections.f via rot_projectmat). - rotloc_op = {} - for o in orbs: - iref = sum(info['mult'][:o['sort'] - 1]) + 1 - rotloc_op[o['atom']] = next(op for op in ops - if op['perm'][iref - 1] == o['atom']) - # ---- projectors matn_rep per orbital (energy window for block A, full # band range for the density matrix) ---- matn_reps = {} @@ -489,8 +481,9 @@ def write_parproj(case): for o in orbs: l = o['l'] transmat = transmats[(l, o['sort'])] - op = rotloc_op[o['atom']] - rot = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + ref = rotloc_ref[o['sort'] - 1] + iref = sum(info['mult'][:o['sort'] - 1]) + 1 + rot = rotloc_orbital(l, ref, ops, o['atom'], iref) if mixing[(l, o['sort'])]: matn_reps[(o['atom'], o['l'])] = _build_matn_rep_mixing( o, info, spins, windows, transmat, rot) @@ -506,11 +499,11 @@ def write_parproj(case): rotloc_rotrep = {} for o in orbs: transmat = transmats[(o['l'], o['sort'])] + ref = rotloc_ref[o['sort'] - 1] if not ifSO: rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_nonso( - o, ops, info, transmat) + o, ops, info, ref, transmat) else: - ref = rotloc_ref[o['sort'] - 1] rotloc_rotrep[(o['atom'], o['l'])] = _rotloc_rotrep_so( o, ops, info, ref, transmat, mixing[(o['l'], o['sort'])]) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 9ecee85..caa91b8 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -45,6 +45,17 @@ add_test(NAME Py_wien2k_symqmc_mixing set_property(TEST Py_wien2k_symqmc_mixing APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +# Generator on a non-centrosymmetric spin-orbit cell (tellurium, p shell), the +# dft_tools #148 regime the centrosymmetric d-shell fixtures never reached. The +# reference is the dmftproj matrix data (single precision, ~10 kB). +file(COPY Te.dmftsym Te.indmftpr Te.struct wien2k_symqmc_te.ref.npy + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME Py_wien2k_symqmc_noncentrosym + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_symqmc_noncentrosym.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_symqmc_noncentrosym APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + # Pure-Python case.oubwin band-window generator vs the dmftproj Fortran output. # Reads the existing compressed almblm inputs from the source fixtures and # compares both spin outputs against CaOs2.oubwinup in a scratch directory. diff --git a/test/python/wien2k/Te.dmftsym b/test/python/wien2k/Te.dmftsym new file mode 100644 index 0000000..a0234c9 --- /dev/null +++ b/test/python/wien2k/Te.dmftsym @@ -0,0 +1,49 @@ + 6 + 1 2 3 + 2 3 1 + 3 1 2 + 1 3 2 + 2 1 3 + 3 2 1 + +Sym. op. : 1 + 0.0 0.0 0.0 1 - euler angles: a,b,c; iprop + 1.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.99999999999999989 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.99999999999999989 + +Sym. op. : 2 + 240.0 0.0 0.0 1 - euler angles: a,b,c; iprop + -0.50000000000000000 -0.86602540378443849 0.0000000000000000 + 0.86602540378443882 -0.49999999999999994 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.99999999999999989 + +Sym. op. : 3 + 120.0 0.0 0.0 1 - euler angles: a,b,c; iprop + -0.50000000000000000 0.86602540378443849 0.0000000000000000 + -0.86602540378443882 -0.49999999999999994 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.99999999999999989 + +Sym. op. : 4 + 0.0 180.0 120.0 1 - euler angles: a,b,c; iprop + 0.50000000000000000 0.86602540378443849 0.0000000000000000 + 0.86602540378443882 -0.49999999999999994 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.99999999999999989 + +Sym. op. : 5 + 0.0 180.0 0.0 1 - euler angles: a,b,c; iprop + -1.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.99999999999999989 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.99999999999999989 + +Sym. op. : 6 + 0.0 180.0 240.0 1 - euler angles: a,b,c; iprop + 0.50000000000000000 -0.86602540378443849 0.0000000000000000 + -0.86602540378443882 -0.49999999999999994 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 -0.99999999999999989 + Global->local coordinates rotation matrices + 1 + -0.0000000000000000 0.50000000000000000 0.86602540378443860 + 0.0000000000000000 -0.86602540378443860 0.50000000000000000 + 1.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0 90.0 150.0 1 - euler angles: a,b,c; iprop diff --git a/test/python/wien2k/Te.indmftpr b/test/python/wien2k/Te.indmftpr new file mode 100644 index 0000000..f2fa44d --- /dev/null +++ b/test/python/wien2k/Te.indmftpr @@ -0,0 +1,8 @@ +1 +3 +3 +cubic +0 2 0 0 +0 0 0 0 +1 +-0.50 0.50 diff --git a/test/python/wien2k/Te.struct b/test/python/wien2k/Te.struct new file mode 100644 index 0000000..d0e338e --- /dev/null +++ b/test/python/wien2k/Te.struct @@ -0,0 +1,37 @@ + Tellur (P3121) s-o calc. M|| 0.00 0.00 1.00 +H 1 NEW + RELA + 9.410000 9.410000 11.199000 0.000000 0.000000 0.000000 +ATOM -1: X=0.76468000 Y=0.76468000 Z=0.00000000 + MULT= 3 ISPLIT= 8 + -1: X=0.23532000 Y=0.00000000 Z=0.33333330 + -1: X=0.00000000 Y=0.23532000 Z=0.66666670 +Te NPT= 381 R0=.000005000 RMT= 2.10000 Z: 52.00000 +LOCAL ROT MATRIX: -0.0000000 0.5000000 0.8660254 + 0.0000000-0.8660254 0.5000000 + 1.0000000 0.0000000 0.0000000 + 6 NUMBER OF SYMMETRY OPERATIONS + 1 0 0 0.00000000 + 0 1 0 0.00000000 + 0 0 1 0.00000000 + 1 A 1 so. oper. type orig. index + 0-1 0 0.00000000 + 1-1 0 0.00000000 + 0 0 1 0.33333330 + 2 A 3 +-1 1 0 0.00000000 +-1 0 0 0.00000000 + 0 0 1 0.66666670 + 3 A 5 + 0 1 0 0.00000000 + 1 0 0 0.00000000 + 0 0-1 0.00000000 + 4 B 2 +-1 0 0 0.00000000 +-1 1 0 0.00000000 + 0 0-1 0.33333330 + 5 B 4 + 1-1 0 0.00000000 + 0-1 0 0.00000000 + 0 0-1 0.66666670 + 6 B 6 diff --git a/test/python/wien2k/wien2k_dmftproj_common_python.py b/test/python/wien2k/wien2k_dmftproj_common_python.py index 50c6770..fad15cc 100644 --- a/test/python/wien2k/wien2k_dmftproj_common_python.py +++ b/test/python/wien2k/wien2k_dmftproj_common_python.py @@ -46,10 +46,27 @@ def _reader(text): assert exact.shape == (5, 5) # unitary assert np.max(np.abs(exact @ np.conj(exact.T) - np.eye(5))) < 1e-12 +# The cubic p harmonics are orthonormal. +p1 = dp.reptrans('cubic', 1) +assert p1.shape == (3, 3) +assert np.max(np.abs(p1 @ np.conj(p1.T) - np.eye(3))) < 1e-12 assert abs(abs(exact[1, 0]) - 2 ** -0.5) < 1e-15 assert dp.reptrans('complex', 2).shape == (5, 5) assert np.allclose(dp.reptrans('complex', 2), np.eye(5)) +# The tellurium representative has a nontrivial local frame. Its composed +# orbital rotation must stay unitary and must include more than the atom-mapping +# symmetry operation alone. +_, te_ops, te_refs = dp.read_dmftsym(os.path.join(HERE, 'Te.dmftsym'), + rotloc=True) +te_rot = dp.rotloc_orbital(1, te_refs[0], te_ops, 1, 1) +np.testing.assert_allclose(te_rot @ te_rot.conj().T, np.eye(3), + atol=1e-12, rtol=0) +mapping = next(op for op in te_ops if op['perm'][0] == 1) +mapping_only = dp.dmat(1, mapping['a'], mapping['b'], mapping['g'], + float(mapping['iprop'])) +assert np.max(np.abs(te_rot - mapping_only)) > 0.1 + # --- Wigner D and orbital time reversal -------------------------------------- diff --git a/test/python/wien2k/wien2k_symqmc_noncentrosym.py b/test/python/wien2k/wien2k_symqmc_noncentrosym.py new file mode 100644 index 0000000..c80bb0c --- /dev/null +++ b/test/python/wien2k/wien2k_symqmc_noncentrosym.py @@ -0,0 +1,78 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.symqmc generator on a non-centrosymmetric +# spin-orbit cell (tellurium, P3_1 21, point group 32, a correlated p shell), +# the regime dft_tools #148 is about and the centrosymmetric d-shell fixtures +# (CaOs2, SrVO3) never exercised. Two convention bugs hid there: +# +# - the cubic l = 1 (p) transform must be unitary and px,py,pz ordered; +# - the magnetic (time-inversion) operations need the antiunitary basis +# change P D P^T, not P D P^dag, which differs only for a complex transform +# (the p_y row), so the real cubic-d path never showed it. +# +# Reference: the dmftproj Fortran case.symqmc for the same symmetry input. The +# Fortran reads the cubic template at single precision, so its floor is ~1e-7; +# the generator is double precision. We compare the matrix data at 1e-6 and +# separately assert every spinor matrix is unitary. + +import os +import shutil +import tempfile + +import numpy as np + +from triqs_dftkit.wien2k import symqmc +from triqs_dftkit.wien2k._dmftproj import reptrans + +HERE = os.path.dirname(os.path.abspath(__file__)) + +# The cubic l = 1 transform itself must be unitary (P P^dag = I). The d (l = 2) +# table was correct; only this one carried the un-normalized, mis-ordered rows. +P1 = reptrans('cubic', 1) +assert np.max(np.abs(P1 @ np.conj(P1.T) - np.eye(3))) < 1e-12, 'cubic l=1 not unitary' + + +def _matrix_data(path, nsym, natom): + """Flat array of the matrix blocks, skipping header/perm/timeflag lines.""" + toks = iter(open(path).read().split()) + assert int(next(toks)) == nsym and int(next(toks)) == natom + for _ in range(nsym * natom + nsym): # perm rows + the time-reversal flags + next(toks) + return np.array([float(x) for x in toks]) + + +tmp = tempfile.mkdtemp() +try: + for src, dst in (('Te.dmftsym', 'case.dmftsym'), + ('Te.struct', 'case.struct'), + ('Te.indmftpr', 'case.indmftpr')): + shutil.copy(os.path.join(HERE, src), os.path.join(tmp, dst)) + case = os.path.join(tmp, 'case') + symqmc.write_symqmc(case) + nsym, ops = symqmc._read_dmftsym(case + '.dmftsym') + shells, so = symqmc._read_correlated_shells(case + '.indmftpr', case + '.struct') + natom = len(ops[0]['perm']) + data = _matrix_data(case + '.symqmc', nsym, natom) +finally: + shutil.rmtree(tmp) + +ref = np.load(os.path.join(HERE, 'wien2k_symqmc_te.ref.npy')) +assert data.shape == ref.shape, (data.shape, ref.shape) +np.testing.assert_allclose(data, ref, atol=1e-7, rtol=0, equal_nan=False) + + +def _timeinv(op, so): + k = op['krotm'] + return 1 if (so and k[0, 0] * k[1, 1] - k[0, 1] * k[1, 0] < 0.0) else 0 + + +for op in ops: + for sh in shells: + mat = symqmc._shell_matrix(op, sh, _timeinv(op, so), bool(so)) + dev = np.max(np.abs(mat @ np.conj(mat.T) - np.eye(mat.shape[0]))) + assert dev < 1e-7, ('not unitary', dev) + +print('wien2k_symqmc_noncentrosym: ok') diff --git a/test/python/wien2k/wien2k_symqmc_te.ref.npy b/test/python/wien2k/wien2k_symqmc_te.ref.npy new file mode 100644 index 0000000000000000000000000000000000000000..4d006d41a6652b69342ce220bcd5e922a0234687 GIT binary patch literal 10496 zcmeHMO=uHA6yAatrRt&L#X}Yi#9~p5QmYj9ptJ|^?;x6!h9t# z=IQy%=Psstq=KX+vblUlO`MVw!(&5<0XZ=?p-!sl@oN)mHplHF>6`f+v*&N5Z{^td z;L+sC!GZn(`JNp1*)gRpn5NlKq%A&Sj&0@ zaY1;OUuR>^v!w&qx^TbeL#&JL3AT;s=Wki)hjoE|gnl;mMh6pr%R)cU4ewW^^i$Fn zYNlB+E^NzuVEc67z6m%3)6a#3vqryJ_Yj!<-vL|E(q`CXFOXvX!p8!@$s_>{rGiKfjcpgK_KpD$UKlE~~X7#TIc8XY6WJ;>U+qNc{F6OKiTzdOttE3~GML-YK5< zb2I$>Qu?0nw$86tcg|k%s~2$)XY{0A9Nzb=xxRi!iEoa~vibfv{QO*SfHpC}e30J& zp2Jiq;;=s8N#cR0!_UvzPOS@77iI4hPwX%1Lg>d{A)z0;7t}r}^t09@YXABEYn@M5CATIEGJWj0^Yj^w{qTlt)JdK49&bOqh%iORY}g=crF zgsv(o>k<{7bf>%1b4Xi=vHLIM+uW#i|8=QvxwoR$$ny(v5U2D$eo*lH9+|w_zq6t? za6X-NQD*;E1fF~DZnv2yPjB&jm!0AFUrJ_w%DVqL@bdEszj_e|aYi$q>0{qtSiie0 zY5DrzA=mepb+5Dm7+}DBkY53wWM0H!eZaFwr2(EepU!aB|Kx367oJxZ`e9vwN9afF MKd1%%{@?bWf42k(tpET3 literal 0 HcmV?d00001 From eb7aeb4e5bf953f629a0d071a12f1be75a3d117b Mon Sep 17 00:00:00 2001 From: the-hampel Date: Thu, 29 Oct 2026 16:29:09 +0100 Subject: [PATCH 2/6] [wien2k] Time-reversal average for paramagnetic non-SO parproj Native dmftproj symmetrizes a paramagnetic density matrix also under time reversal (symmetrize_mat.f calls add_timeinv when not spin-polarized), since the magnetic group of a paramagnet is a grey group. The Python port skipped that step. For centrosymmetric cells the space-group average alone already makes the density real, so the CaOs2 references did not notice; for a non-centrosymmetric cell such as Te the p-shell density kept an imaginary part of order 0.6 where native has ~1e-17. Apply D <- (D + U conj(D) U^H)/2 with the shell time-reversal operator after the symmetry average. --- python/triqs_dftkit/wien2k/parproj.py | 19 +++++++++++++++---- 1 file changed, 15 insertions(+), 4 deletions(-) diff --git a/python/triqs_dftkit/wien2k/parproj.py b/python/triqs_dftkit/wien2k/parproj.py index b215301..69322b4 100644 --- a/python/triqs_dftkit/wien2k/parproj.py +++ b/python/triqs_dftkit/wien2k/parproj.py @@ -57,8 +57,8 @@ import os import numpy as np -from ._dmftproj import (build_orbs as _build_orbs, validate_spin_windows, band_index_window, dmat, mixing_rotrep, read_almblm, read_dmftsym, - read_fromfile, read_indmftpr, reptrans, +from ._dmftproj import (build_orbs as _build_orbs, validate_spin_windows, band_index_window, dmat, mixing_rotrep, paramag_time_op, + read_almblm, read_dmftsym, read_fromfile, read_indmftpr, reptrans, rotloc_orbital, rotloc_rotl_so, select_band_window, select_window, tmat, write_row) @@ -388,6 +388,14 @@ def _symmetrize_densmat_nonso(orbs, info, ops, nsym, srot_rotreps, dens_raw): return out +def _add_timeinv_nonso(blocks, l, transmat): + """add_timeinv for a paramagnetic non-SO shell (timeinv.f, nsp=1): the + single spin block D becomes (D + U conj(D) U^H)/2, U the time-reversal + operator in the shell basis.""" + U = paramag_time_op(dict(l=l, P=transmat)) + return [(D + U @ np.conj(D) @ np.conj(U.T)) / 2 for D in blocks] + + def _rotdens_densmat_nonso(blocks, rotrep_loc): """rotdens_mat for the non-SO non-mixing path (rot_dens.f:197-228): each (2l+1) spin block is rotated as conj(Rloc^T) D Rloc with the bare @@ -537,9 +545,12 @@ def write_parproj(case): srot_rotreps, dens_raw) for o in nonmix_orbs: key = (o['atom'], o['l']) + blocks = dens_sym[key] + if not ifSP: + blocks = _add_timeinv_nonso( + blocks, o['l'], transmats[(o['l'], o['sort'])]) rotrep_loc, _ = rotloc_rotrep[key] - densprint[key] = _rotdens_densmat_nonso( - dens_sym[key], rotrep_loc) + densprint[key] = _rotdens_densmat_nonso(blocks, rotrep_loc) mixing_groups = {} for o in orbs: From 3f9c03d9f835a392a650ab7c04a4d1951766b71e Mon Sep 17 00:00:00 2001 From: the-hampel Date: Thu, 29 Oct 2026 16:32:17 +0100 Subject: [PATCH 3/6] [wien2k] Build the SO s-shell Rloc from the composed Euler angles set_rotloc.f fills the spinor rotloc only for l >= 1. For an s shell, outputqmc.f instead builds the 2x2 spinor directly from the Euler angles of the composed proper rotation krotm(isym) krotm(rotloc), with the time-reversal column swap for a magnetic op. The port reused the l >= 1 composition (phase-only spinor of the symmetry op times the representative spinor), which differs from native in two ways: - for a non-magnetic mapping op, by an overall SU(2) sign; - for a magnetic mapping op (b = pi), by more than a sign, so the rotated s-shell density matrix in parproj was wrong. Port euler() from set_rotloc.f and build the l = 0 spinor as native does. Checked against native dmftproj on Te with a correlated s shell, including a reordered dmftsym where a magnetic op maps the atoms: ctqmcout and parproj agree to 6e-14. --- python/triqs_dftkit/wien2k/_dmftproj.py | 62 +++++++++++++++++++++++-- 1 file changed, 58 insertions(+), 4 deletions(-) diff --git a/python/triqs_dftkit/wien2k/_dmftproj.py b/python/triqs_dftkit/wien2k/_dmftproj.py index 9db5a04..7e16a99 100644 --- a/python/triqs_dftkit/wien2k/_dmftproj.py +++ b/python/triqs_dftkit/wien2k/_dmftproj.py @@ -227,6 +227,58 @@ def mixing_timeinv_op(l, P): return P @ tinv @ P.T +def euler(R): + """Euler angles (a, b, c) of the proper rotation R, in the WIEN2k + convention of set_rotloc.f/SRC_lapwdm euler.f: R is the transpose of a + krotm matrix. a, c in [0, 2pi), b in [0, pi].""" + z = np.array([0.0, 0.0, 1.0]) + y = np.array([0.0, 1.0, 0.0]) + yyy = R[:, 1] + zz = R[:, 2] + yy = np.cross(z, zz) + y_norm = math.sqrt(yy @ yy) + if y_norm < 1e-10: + a = math.acos(max(-1.0, min(1.0, y @ yyy))) + if z @ zz > 0.0: + b = c = 0.0 + if yyy[0] > 0.0: + a = 2 * math.pi - a + else: + c, a, b = a, 0.0, math.pi + if yyy[0] < 0.0: + c = 2 * math.pi - c + return a, b, c + yy = yy / y_norm + a = math.acos(max(-1.0, min(1.0, y @ yy))) + b = math.acos(max(-1.0, min(1.0, z @ zz))) + c = math.acos(max(-1.0, min(1.0, yy @ yyy))) + if yy[0] > 0.0: + a = 2 * math.pi - a + if np.cross(yy, yyy) @ zz < 0.0: + c = 2 * math.pi - c + return a, b, c + + +def _rloc_spinor_s(ref, op, timeinv): + """2x2 spinor Rloc of an s shell under SP+SO (outputqmc.f, l=0): built + from the Euler angles of the composed proper rotation + krotm(op) krotm(ref), which fixes its SU(2) sign. For a magnetic op the + columns carry the time reversal -i sigma_y.""" + a, b, g = euler((op['krotm'] @ ref['krotm']).T) + s = np.zeros((2, 2), dtype=complex) + if timeinv: + s[1, 0] = np.exp(1j * (a + g) / 2) * math.cos(b / 2) + s[0, 1] = -np.conj(s[1, 0]) + s[1, 1] = -np.exp(-1j * (a - g) / 2) * math.sin(b / 2) + s[0, 0] = np.conj(s[1, 1]) + else: + s[0, 0] = np.exp(1j * (a + g) / 2) * math.cos(b / 2) + s[1, 1] = np.conj(s[0, 0]) + s[0, 1] = np.exp(-1j * (a - g) / 2) * math.sin(b / 2) + s[1, 0] = -np.conj(s[0, 1]) + return s + + def rotloc_rotl_so(l, ref, ops, iatom, iref): """The composed 2(2l+1) Rloc rotation rotloc(iatom)%rotl(l) under SP+SO (setsym.f:496-528 + set_rotloc.f): the representative spinor rotloc @@ -235,6 +287,12 @@ def rotloc_rotl_so(l, ref, ops, iatom, iref): Returns (rotl, timeinv); callers apply their own basis transform (the full transmat for a mixing basis, blkdiag(transmat, transmat) otherwise).""" d = 2 * l + 1 + op = next(o for o in ops if o['perm'][iref - 1] == iatom) + det2 = (op['krotm'][0, 0] * op['krotm'][1, 1] + - op['krotm'][0, 1] * op['krotm'][1, 0]) + timeinv = det2 < 0.0 + if l == 0: + return _rloc_spinor_s(ref, op, timeinv), timeinv Dref = dmat(l, ref['a'], ref['b'], ref['g'], float(ref['iprop'])) f = (ref['a'] + ref['g']) / 2.0 spmt = np.zeros((2, 2), dtype=complex) @@ -249,10 +307,6 @@ def rotloc_rotl_so(l, ref, ops, iatom, iref): rotl[:d, d:] = spmt[0, 1] * Dref rotl[d:, :d] = spmt[1, 0] * Dref - op = next(o for o in ops if o['perm'][iref - 1] == iatom) - det2 = (op['krotm'][0, 0] * op['krotm'][1, 1] - - op['krotm'][0, 1] * op['krotm'][1, 0]) - timeinv = det2 < 0.0 srot_phase = (op['g'] - op['a']) if timeinv else (op['a'] + op['g']) rotl_sym = dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) if timeinv: From b2e4ffb2bf9e3ae28f215073566913398c6886fc Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Thu, 29 Oct 2026 23:27:37 +0100 Subject: [PATCH 4/6] [wien2k] Add a reduced real Te almblm fixture Wien2k 19.1 lapw2 -almd output for trigonal Te (spin-polarized, spin-orbit) at one general k-point with 34 bands, produced on the converged density of the calculation that Te.struct and Te.dmftsym come from. Te.README.md records the provenance and the native dmftproj commands for references. --- test/python/wien2k/Te.README.md | 63 ++++++++++++++++++++++++++++++ test/python/wien2k/Te.almblmdn.gz | Bin 0 -> 88739 bytes test/python/wien2k/Te.almblmup.gz | Bin 0 -> 88775 bytes 3 files changed, 63 insertions(+) create mode 100644 test/python/wien2k/Te.README.md create mode 100644 test/python/wien2k/Te.almblmdn.gz create mode 100644 test/python/wien2k/Te.almblmup.gz diff --git a/test/python/wien2k/Te.README.md b/test/python/wien2k/Te.README.md new file mode 100644 index 0000000..b8e5f1c --- /dev/null +++ b/test/python/wien2k/Te.README.md @@ -0,0 +1,63 @@ +# Te projector fixture + +`Te.almblmup.gz` and `Te.almblmdn.gz` are the Wien2k `lapw2 -almd` projector +inputs for trigonal tellurium at a single k-point. Te is non-centrosymmetric +(P3_121) with three equivalent atoms, so these files exercise the composed +local frame in `ctqmcout`, `parproj` and `outband`, which the centrosymmetric +fixtures never reach. They pair with the shipped `Te.struct`, `Te.dmftsym` and +`Te.indmftpr`, which are the files of the same calculation with trailing +whitespace removed. + +## Producer provenance + +- Wien2k 19.1 (gfortran build), serial, no MPI. +- Structure: `Te.struct`, P3_121, a = 9.41 bohr, c = 11.199 bohr, one + inequivalent Te with RMT = 2.10 bohr; spin-orbit with M || z, which leaves + the six operations of the space group; the three two-fold axes + perpendicular to z reverse M and enter combined with time reversal. +- Density: PBE, spin-polarized scalar-relativistic self-consistent run on + 12 irreducible k-points, converged to 1e-4 Ry in energy and 1e-3 e in + charge. The solution is non-magnetic (cell moment -0.001 μB). +- Projector step on that density, spin-polarized with spin-orbit coupling, at + the single general k-point (3, 7, 11)/35 in reciprocal-lattice units with + weight 1. `Te.klist`: + + ``` + 1 3 7 11 35 1.0 -7.0 1.5 1 k, div: ( 1 1 1) + END + ``` + +- Band range: 34 spin-orbit bands, 31 to 64 (Te 5s, 5p and the lowest + conduction bands). The Te 4d semicore bands are left out with `EMIN = -1.0` + in `Te.in2c` (NE stays 48, since the Fermi search counts all bands). The + spin-orbit basis is limited to scalar-relativistic states below 0.85 Ry + (`Te.inso` Emax; 1.9 Ry in the original projector run), which moves the + energies of bands 31 to 64 by at most 6.3e-5 Ry. +- Fermi level: 0.26554 Ry from Fermi smearing (`TEMP 0.002` in `Te.in2c`), + because the tetrahedron method needs a mesh. The full-mesh run gave + 0.24443 Ry. With the shipped `Te.indmftpr` (cubic p, -0.50 to 0.50 Ry) the + window holds bands 37 to 62, as in the full-mesh run. + +Commands, in a case directory named `Te`, after writing the klist and the +changed `Te.in2c` and `Te.inso` lines above: + +```sh +x lapw1 -up; x lapw1 -dn; x lapwso -up +x lapw2 -up -c -so -almd; x lapw2 -dn -c -so -almd +gzip -9 -n Te.almblmup Te.almblmdn +``` + +## Native references + +dmftproj derives the case name from the working directory, so run it in a +directory named `Te` that holds `Te.struct`, `Te.dmftsym`, `Te.indmftpr` and the +decompressed `Te.almblmup` and `Te.almblmdn`, with `$WIENROOT/SRC_templates` +containing `case.cf_p_cubic` from `fortran/dmftproj/SRC_templates`: + +```sh +/path/to/build/fortran/dmftproj/dmftproj -sp -so +``` + +Without spin-orbit (indmftpr SO flag 0) run `dmftproj -sp`; for the +paramagnetic path, use `Te.almblmup` as `Te.almblm` and run `dmftproj` without +flags, as for the `CaOs2_noso` paramagnetic references. diff --git 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z)qP1xqhkJ5JLFJMU=N1HI0W~3E}1OtA8X3>OmU~jc`@Y3g9@pd2{v^0DoM=W+Q&1^ zp79KQ$-3ZU4-h~?K1ZraN}!D?k{!QHs5cZ`CNRGIhM};{{ydJ_?!eVxa@q|@Q~pq4 z6twn$!_(-ldg*`oT-bA?YcNub>oiK|G-b8B_YGufvA$Xc~2tN5K#v`A`3!BB@mZG5Y&C7AZf9 zhA8CvUC9>)!z?5K-0JkQ0@kTQ6^nC%hwK~fVz(;*TLNxsR<8Zg{qy_QrijL&JQ&N^ z-AGDwhTSk~_K(q_DY6`SS^oToQXq=iM$21>Z}_QRh_69tC5}KgGg}nf6oCc9Q&~}c zvx{U7;c?eqA&qfC88k2~VzGtP8vJ~S;3fh-IqonGRI8>bF%WPF6_}bCrbVtmw?%wS z#;_LVB`2~JWot1cARFmFf+QLj1sY-znGHVFiSb}xLsZEuug*Y|K(0u9hF>5@6>A6f zYSuwO%GWarB*{SI0)TqdofiN~gbSV={<>sgsNd1UbET1=wmLRaRlwA8HK)h( zl9hc${09r+k3hLwLcV$=`7TDR-*j_cVFqL5NR86d?VA$LYa$aEnbxnzu?g0o0MHheSdDVj;GI~_ unxvF1+xU9736jL1EQX`nLC;is&n9^fFc>)iKaJsf^#2bZ52v Date: Fri, 30 Oct 2026 09:41:49 +0100 Subject: [PATCH 5/6] [wien2k] Native Te references for the projector generators The composed local frame of a non-centrosymmetric cell, the SO s-shell Rloc and the paramagnetic time-reversal average in parproj had no CI coverage: the Te test checked only symqmc, at single precision, and the CaOs2 fixtures never reach these paths. With the reduced real Te almblm pair, compare ctqmcout, symqmc, sympar and parproj against native dmftproj at 1e-11 for p with SO, s and p with SO, s and p with SO under a dmftsym whose mapping operation is magnetic, and the non-SO path both spin-polarized and paramagnetic. The included d shell is left out to keep parproj references small (about 175 kB gzipped in total). The pre-fix generators fail the s-shell cases by 1.4 and the paramagnetic parproj by 1.8e-4. Te.README.md records the native dmftproj recipe per reference; it regenerates all references byte for byte (gzip -n). --- test/python/wien2k/CMakeLists.txt | 10 +++ test/python/wien2k/Te.README.md | 49 ++++++++-- test/python/wien2k/Te.ctqmcout.gz | Bin 0 -> 11576 bytes test/python/wien2k/Te.parproj.gz | Bin 0 -> 22503 bytes test/python/wien2k/Te.symqmc.gz | Bin 0 -> 839 bytes test/python/wien2k/Te_mag.dmftsym | 49 ++++++++++ test/python/wien2k/Te_noso.ctqmcout.gz | Bin 0 -> 10890 bytes test/python/wien2k/Te_noso.indmftpr | 8 ++ .../python/wien2k/Te_noso_paramag.ctqmcout.gz | Bin 0 -> 5800 bytes test/python/wien2k/Te_noso_paramag.parproj.gz | Bin 0 -> 15955 bytes test/python/wien2k/Te_noso_paramag.sympar.gz | Bin 0 -> 333 bytes test/python/wien2k/Te_noso_paramag.symqmc.gz | Bin 0 -> 298 bytes test/python/wien2k/Te_sp.ctqmcout.gz | Bin 0 -> 16109 bytes test/python/wien2k/Te_sp.indmftpr | 8 ++ test/python/wien2k/Te_sp.parproj.gz | Bin 0 -> 34829 bytes test/python/wien2k/Te_sp.symqmc.gz | Bin 0 -> 915 bytes test/python/wien2k/Te_sp_mag.ctqmcout.gz | Bin 0 -> 16216 bytes test/python/wien2k/Te_sp_mag.parproj.gz | Bin 0 -> 34887 bytes test/python/wien2k/wien2k_te_python.py | 84 ++++++++++++++++++ 19 files changed, 200 insertions(+), 8 deletions(-) create mode 100644 test/python/wien2k/Te.ctqmcout.gz create mode 100644 test/python/wien2k/Te.parproj.gz create mode 100644 test/python/wien2k/Te.symqmc.gz create mode 100644 test/python/wien2k/Te_mag.dmftsym create mode 100644 test/python/wien2k/Te_noso.ctqmcout.gz create mode 100644 test/python/wien2k/Te_noso.indmftpr create mode 100644 test/python/wien2k/Te_noso_paramag.ctqmcout.gz create mode 100644 test/python/wien2k/Te_noso_paramag.parproj.gz create mode 100644 test/python/wien2k/Te_noso_paramag.sympar.gz create mode 100644 test/python/wien2k/Te_noso_paramag.symqmc.gz create mode 100644 test/python/wien2k/Te_sp.ctqmcout.gz create mode 100644 test/python/wien2k/Te_sp.indmftpr create mode 100644 test/python/wien2k/Te_sp.parproj.gz create mode 100644 test/python/wien2k/Te_sp.symqmc.gz create mode 100644 test/python/wien2k/Te_sp_mag.ctqmcout.gz create mode 100644 test/python/wien2k/Te_sp_mag.parproj.gz create mode 100644 test/python/wien2k/wien2k_te_python.py diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index caa91b8..25be070 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -56,6 +56,16 @@ add_test(NAME Py_wien2k_symqmc_noncentrosym set_property(TEST Py_wien2k_symqmc_noncentrosym APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) +# Projector and symmetry generators on tellurium against native dmftproj +# references: the composed local frame of a non-centrosymmetric cell, SO s and p +# shells, a magnetic operation mapping the atoms, and the non-SO paths. Reads its +# inputs from the source directory. +add_test(NAME Py_wien2k_te_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_te_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_te_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + # Pure-Python case.oubwin band-window generator vs the dmftproj Fortran output. # Reads the existing compressed almblm inputs from the source fixtures and # compares both spin outputs against CaOs2.oubwinup in a scratch directory. diff --git a/test/python/wien2k/Te.README.md b/test/python/wien2k/Te.README.md index b8e5f1c..fe65fc8 100644 --- a/test/python/wien2k/Te.README.md +++ b/test/python/wien2k/Te.README.md @@ -49,15 +49,48 @@ gzip -9 -n Te.almblmup Te.almblmdn ## Native references -dmftproj derives the case name from the working directory, so run it in a -directory named `Te` that holds `Te.struct`, `Te.dmftsym`, `Te.indmftpr` and the -decompressed `Te.almblmup` and `Te.almblmdn`, with `$WIENROOT/SRC_templates` -containing `case.cf_p_cubic` from `fortran/dmftproj/SRC_templates`: +`wien2k_te_python.py` compares the Python generators against native dmftproj +output. dmftproj derives the case name from the working directory, so each +reference is produced in a directory named after it: + +| reference | indmftpr | dmftsym | almblm | dmftproj flags | files | +|-------------------|-------------------|------------------|----------------|----------------|-------------------------------------------| +| `Te` | `Te.indmftpr` | `Te.dmftsym` | up, dn | `-sp -so` | ctqmcout, symqmc, parproj | +| `Te_sp` | `Te_sp.indmftpr` | `Te.dmftsym` | up, dn | `-sp -so` | ctqmcout, symqmc, parproj | +| `Te_sp_mag` | `Te_sp.indmftpr` | `Te_mag.dmftsym` | up, dn | `-sp -so` | ctqmcout, parproj | +| `Te_noso` | `Te_noso.indmftpr`| `Te.dmftsym` | up, dn | `-sp` | ctqmcout | +| `Te_noso_paramag` | `Te_noso.indmftpr`| `Te.dmftsym` | up as `.almblm`| none | ctqmcout, symqmc, sympar, parproj | + +`Te_mag.dmftsym` is `Te.dmftsym` with the operations reordered (4, 5, 6, 1, 2, 3) +so that a two-fold axis, magnetic under spin-orbit, maps the representative +onto each atom. `$WIENROOT/SRC_templates` must hold the full-precision +`case.cf_p_cubic` from `fortran/dmftproj/SRC_templates`. From +`test/python/wien2k`, with `DMFTPROJ` the built `fortran/dmftproj/dmftproj`: ```sh -/path/to/build/fortran/dmftproj/dmftproj -sp -so +src=$PWD; out=$(mktemp -d) +ref() { # ref + name=$1 inp=$2 sym=$3 spin=$4 flags=$5; shift 5 + mkdir "$out/$name" && cd "$out/$name" + cp "$src/$inp.indmftpr" "$name.indmftpr" + cp "$src/Te.struct" "$name.struct" + cp "$src/$sym.dmftsym" "$name.dmftsym" + if [ "$spin" = sp ]; then + for s in up dn; do gunzip -c "$src/Te.almblm$s.gz" > "$name.almblm$s"; done + else + gunzip -c "$src/Te.almblmup.gz" > "$name.almblm" + fi + "$DMFTPROJ" $flags > run.log + for f in "$@"; do gzip -9 -n -c "$name.$f" > "$name.$f.gz"; done + cd "$src" +} +ref Te Te Te sp "-sp -so" ctqmcout symqmc parproj +ref Te_sp Te_sp Te sp "-sp -so" ctqmcout symqmc parproj +ref Te_sp_mag Te_sp Te_mag sp "-sp -so" ctqmcout parproj +ref Te_noso Te_noso Te sp "-sp" ctqmcout +ref Te_noso_paramag Te_noso Te pm "" ctqmcout symqmc sympar parproj +for f in "$out"/*/*.gz; do cmp "$f" "$(basename "$f")"; done ``` -Without spin-orbit (indmftpr SO flag 0) run `dmftproj -sp`; for the -paramagnetic path, use `Te.almblmup` as `Te.almblm` and run `dmftproj` without -flags, as for the `CaOs2_noso` paramagnetic references. +The last line checks the regenerated references byte for byte against the +committed ones. diff --git a/test/python/wien2k/Te.ctqmcout.gz b/test/python/wien2k/Te.ctqmcout.gz new file mode 100644 index 0000000000000000000000000000000000000000..000d12265ec2f83e03ed3f0a782a6f7d77a7b09b GIT binary patch literal 11576 zcmV-8EyvOyiwFP!000021J#{rmK;fLg#Ystyg=pieK~;cf2FYxkr{5)WU@)VdeW#z z8ul{W>tm!o_WJgnfAWuij7R#%Kk*qKwfWfoPs;a4-@n)AHNOAkk8yog ze(_oT)n~uD^yk0))s24kll3=$vOiW?W2QBCStZT9{^uiQesDi>Pows<+sJ8-QuRsF z6C{1G+ODJR)azPnKQH(PSJTIDuBOlL#jlUG`dq26k=IIX?(1?NKRm)(uSfXjWB2^L zk*-#28e^wf*X(WV@#bo;M|l6(-{QGfO}WgJ*DfW`)L&mpKex2+-#><>S0rA`rF)AdULgTf9Ic9 zt99O|H9v}0I;EZTzS`lOugiVBe}o?%d(GFw>1v}a79jQb%6N0NTE?5Jy&gMG>-e-0 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mode 100644 index 0000000..94711f8 --- /dev/null +++ b/test/python/wien2k/wien2k_te_python.py @@ -0,0 +1,84 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.* generators on tellurium (P3_121), a +# non-centrosymmetric cell with three equivalent atoms. The local frame of each +# atom is the representative rotloc composed with the symmetry operation that +# maps the representative onto it, which the centrosymmetric fixtures never +# exercise. Inputs: Te.almblm{up,dn}.gz (one k-point, see Te.README.md) with +# Te.struct and Te.dmftsym. References are native dmftproj output, double +# precision, with the full-precision cubic templates. +# +# Te p correlated, SO (dmftproj -sp -so), window -0.5 0.5 Ry +# Te_sp s and p correlated, SO, window -0.8 0.5 Ry +# Te_sp_mag as Te_sp, with Te_mag.dmftsym: the operations of Te.dmftsym +# reordered so that a two-fold axis, a magnetic operation under +# SO, maps the representative onto each atom +# Te_noso s included, p correlated, no SO (dmftproj -sp) +# Te_noso_paramag as Te_noso from Te.almblmup alone (dmftproj without flags) + +import gzip +import os +import shutil +import tempfile + +import numpy as np + +from triqs_dftkit.wien2k import ctqmcout, symqmc, sympar, parproj + +HERE = os.path.dirname(os.path.abspath(__file__)) + +WRITERS = dict(ctqmcout=ctqmcout.write_ctqmcout, symqmc=symqmc.write_symqmc, + sympar=sympar.write_sympar, parproj=parproj.write_parproj) + + +def _gunzip(src, dst): + with gzip.open(src, 'rb') as fi, open(dst, 'wb') as fo: + shutil.copyfileobj(fi, fo) + + +def _compare(got_path, ref_path): + got = open(got_path).read().split() + with gzip.open(ref_path, 'rt') as fh: + ref = fh.read().split() + assert len(got) == len(ref), (got_path, len(got), len(ref)) + floats = [] + for a, b in zip(got, ref): + if b.lstrip('-').isdigit(): + assert int(a) == int(b), (got_path, a, b) + else: + floats.append((float(a), float(b))) + actual, expected = np.array(floats).T + np.testing.assert_allclose(actual, expected, atol=1e-11, rtol=0, + equal_nan=False, err_msg=got_path) + + +def _check(reference, indmftpr, exts, dmftsym='Te', paramagnetic=False): + tmp = tempfile.mkdtemp() + case = os.path.join(tmp, 'case') + try: + shutil.copy(os.path.join(HERE, f'{indmftpr}.indmftpr'), case + '.indmftpr') + shutil.copy(os.path.join(HERE, 'Te.struct'), case + '.struct') + shutil.copy(os.path.join(HERE, f'{dmftsym}.dmftsym'), case + '.dmftsym') + if paramagnetic: + _gunzip(os.path.join(HERE, 'Te.almblmup.gz'), case + '.almblm') + else: + for ext in ('almblmup', 'almblmdn'): + _gunzip(os.path.join(HERE, f'Te.{ext}.gz'), f'{case}.{ext}') + for ext in exts: + WRITERS[ext](case) + _compare(f'{case}.{ext}', os.path.join(HERE, f'{reference}.{ext}.gz')) + finally: + shutil.rmtree(tmp) + + +_check('Te', 'Te', ('ctqmcout', 'symqmc', 'parproj')) +_check('Te_sp', 'Te_sp', ('ctqmcout', 'symqmc', 'parproj')) +_check('Te_sp_mag', 'Te_sp', ('ctqmcout', 'parproj'), dmftsym='Te_mag') +_check('Te_noso', 'Te_noso', ('ctqmcout',)) +_check('Te_noso_paramag', 'Te_noso', ('ctqmcout', 'symqmc', 'sympar', 'parproj'), + paramagnetic=True) + +print('wien2k_te_python: ok') From a32da1502c8a63581464eacd7d35d9209fa86da6 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Fri, 30 Oct 2026 19:21:46 +0100 Subject: [PATCH 6/6] [wien2k] Drop redundant single-precision Te comparison --- test/python/wien2k/CMakeLists.txt | 7 +-- .../wien2k/wien2k_symqmc_noncentrosym.py | 52 ++---------------- test/python/wien2k/wien2k_symqmc_te.ref.npy | Bin 10496 -> 0 bytes 3 files changed, 8 insertions(+), 51 deletions(-) delete mode 100644 test/python/wien2k/wien2k_symqmc_te.ref.npy diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 25be070..f3dacea 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -45,11 +45,8 @@ add_test(NAME Py_wien2k_symqmc_mixing set_property(TEST Py_wien2k_symqmc_mixing APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) -# Generator on a non-centrosymmetric spin-orbit cell (tellurium, p shell), the -# dft_tools #148 regime the centrosymmetric d-shell fixtures never reached. The -# reference is the dmftproj matrix data (single precision, ~10 kB). -file(COPY Te.dmftsym Te.indmftpr Te.struct wien2k_symqmc_te.ref.npy - DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +# Unitarity on a non-centrosymmetric spin-orbit cell (tellurium, p shell). +# Native reference comparisons are covered by Py_wien2k_te_python below. add_test(NAME Py_wien2k_symqmc_noncentrosym COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_symqmc_noncentrosym.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) diff --git a/test/python/wien2k/wien2k_symqmc_noncentrosym.py b/test/python/wien2k/wien2k_symqmc_noncentrosym.py index c80bb0c..e7a3ecf 100644 --- a/test/python/wien2k/wien2k_symqmc_noncentrosym.py +++ b/test/python/wien2k/wien2k_symqmc_noncentrosym.py @@ -3,24 +3,11 @@ # (GPL-3.0-or-later) ################################################################################ -# Verify the pure-Python case.symqmc generator on a non-centrosymmetric -# spin-orbit cell (tellurium, P3_1 21, point group 32, a correlated p shell), -# the regime dft_tools #148 is about and the centrosymmetric d-shell fixtures -# (CaOs2, SrVO3) never exercised. Two convention bugs hid there: -# -# - the cubic l = 1 (p) transform must be unitary and px,py,pz ordered; -# - the magnetic (time-inversion) operations need the antiunitary basis -# change P D P^T, not P D P^dag, which differs only for a complex transform -# (the p_y row), so the real cubic-d path never showed it. -# -# Reference: the dmftproj Fortran case.symqmc for the same symmetry input. The -# Fortran reads the cubic template at single precision, so its floor is ~1e-7; -# the generator is double precision. We compare the matrix data at 1e-6 and -# separately assert every spinor matrix is unitary. +# Check unitarity of the cubic p transform and spinor symmetry matrices for +# non-centrosymmetric tellurium (P3_1 21, point group 32). The comparison with +# double-precision native dmftproj output is covered by wien2k_te_python.py. import os -import shutil -import tempfile import numpy as np @@ -29,39 +16,12 @@ HERE = os.path.dirname(os.path.abspath(__file__)) -# The cubic l = 1 transform itself must be unitary (P P^dag = I). The d (l = 2) -# table was correct; only this one carried the un-normalized, mis-ordered rows. P1 = reptrans('cubic', 1) assert np.max(np.abs(P1 @ np.conj(P1.T) - np.eye(3))) < 1e-12, 'cubic l=1 not unitary' - -def _matrix_data(path, nsym, natom): - """Flat array of the matrix blocks, skipping header/perm/timeflag lines.""" - toks = iter(open(path).read().split()) - assert int(next(toks)) == nsym and int(next(toks)) == natom - for _ in range(nsym * natom + nsym): # perm rows + the time-reversal flags - next(toks) - return np.array([float(x) for x in toks]) - - -tmp = tempfile.mkdtemp() -try: - for src, dst in (('Te.dmftsym', 'case.dmftsym'), - ('Te.struct', 'case.struct'), - ('Te.indmftpr', 'case.indmftpr')): - shutil.copy(os.path.join(HERE, src), os.path.join(tmp, dst)) - case = os.path.join(tmp, 'case') - symqmc.write_symqmc(case) - nsym, ops = symqmc._read_dmftsym(case + '.dmftsym') - shells, so = symqmc._read_correlated_shells(case + '.indmftpr', case + '.struct') - natom = len(ops[0]['perm']) - data = _matrix_data(case + '.symqmc', nsym, natom) -finally: - shutil.rmtree(tmp) - -ref = np.load(os.path.join(HERE, 'wien2k_symqmc_te.ref.npy')) -assert data.shape == ref.shape, (data.shape, ref.shape) -np.testing.assert_allclose(data, ref, atol=1e-7, rtol=0, equal_nan=False) +_, ops = symqmc._read_dmftsym(os.path.join(HERE, 'Te.dmftsym')) +shells, so = symqmc._read_correlated_shells(os.path.join(HERE, 'Te.indmftpr'), + os.path.join(HERE, 'Te.struct')) def _timeinv(op, so): diff --git a/test/python/wien2k/wien2k_symqmc_te.ref.npy b/test/python/wien2k/wien2k_symqmc_te.ref.npy deleted file mode 100644 index 4d006d41a6652b69342ce220bcd5e922a0234687..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 10496 zcmeHMO=uHA6yAatrRt&L#X}Yi#9~p5QmYj9ptJ|^?;x6!h9t# z=IQy%=Psstq=KX+vblUlO`MVw!(&5<0XZ=?p-!sl@oN)mHplHF>6`f+v*&N5Z{^td z;L+sC!GZn(`JNp1*)gRpn5NlKq%A&Sj&0@ zaY1;OUuR>^v!w&qx^TbeL#&JL3AT;s=Wki)hjoE|gnl;mMh6pr%R)cU4ewW^^i$Fn zYNlB+E^NzuVEc67z6m%3)6a#3vqryJ_Yj!<-vL|E(q`CXFOXvX!p8!@$s_>{rGiKfjcpgK_KpD$UKlE~~X7#TIc8XY6WJ;>U+qNc{F6OKiTzdOttE3~GML-YK5< zb2I$>Qu?0nw$86tcg|k%s~2$)XY{0A9Nzb=xxRi!iEoa~vibfv{QO*SfHpC}e30J& zp2Jiq;;=s8N#cR0!_UvzPOS@77iI4hPwX%1Lg>d{A)z0;7t}r}^t09@YXABEYn@M5CATIEGJWj0^Yj^w{qTlt)JdK49&bOqh%iORY}g=crF zgsv(o>k<{7bf>%1b4Xi=vHLIM+uW#i|8=QvxwoR$$ny(v5U2D$eo*lH9+|w_zq6t? za6X-NQD*;E1fF~DZnv2yPjB&jm!0AFUrJ_w%DVqL@bdEszj_e|aYi$q>0{qtSiie0 zY5DrzA=mepb+5Dm7+}DBkY53wWM0H!eZaFwr2(EepU!aB|Kx367oJxZ`e9vwN9afF MKd1%%{@?bWf42k(tpET3