From 830cb8489411437bc2edb1eb77daced6912d9acc Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Mon, 15 Jun 2026 21:29:05 +0200 Subject: [PATCH 1/4] [test] add spin-orbit + spin-polarized Wien2k converter golden test (CaOs2) dftkit's Wien2k converter is only covered by the non-SOC SrVO3 case. This adds a SOC + spin-polarized golden test: CaOs2, a cubic fluorite cell with two symmetry-equivalent correlated Os atoms whose magnetic point group has 16 operations, 8 of them time-reversal. It exercises the combined-spin 'ud' block and the time-reversal symmetry path of dmftproj + the converter on a small 8-k-point fixture, validated by h5diff against a reference produced by this converter. --- test/python/wien2k/CMakeLists.txt | 12 + test/python/wien2k/CaOs2.ctqmcout | 134 ++++ test/python/wien2k/CaOs2.oubwindn | 5 + test/python/wien2k/CaOs2.oubwinup | 5 + test/python/wien2k/CaOs2.outputs | 562 ++++++++++++++++ test/python/wien2k/CaOs2.struct | 82 +++ test/python/wien2k/CaOs2.symqmc | 658 +++++++++++++++++++ test/python/wien2k/wien2k_soc_convert.py | 39 ++ test/python/wien2k/wien2k_soc_convert.ref.h5 | Bin 0 -> 394665 bytes 9 files changed, 1497 insertions(+) create mode 100644 test/python/wien2k/CaOs2.ctqmcout create mode 100644 test/python/wien2k/CaOs2.oubwindn create mode 100644 test/python/wien2k/CaOs2.oubwinup create mode 100644 test/python/wien2k/CaOs2.outputs create mode 100644 test/python/wien2k/CaOs2.struct create mode 100644 test/python/wien2k/CaOs2.symqmc create mode 100644 test/python/wien2k/wien2k_soc_convert.py create mode 100644 test/python/wien2k/wien2k_soc_convert.ref.h5 diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index d9968e3..ef7b78a 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -11,3 +11,15 @@ add_test(NAME Py_wien2k_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_convert APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Spin-orbit + spin-polarized converter test (CaOs2: cubic, two equivalent +# correlated atoms, 8 time-reversal symmetry operations). +file(COPY CaOs2.ctqmcout CaOs2.symqmc CaOs2.struct CaOs2.outputs + CaOs2.oubwinup CaOs2.oubwindn wien2k_soc_convert.ref.h5 + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) + +add_test(NAME Py_wien2k_soc_convert + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_soc_convert.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_soc_convert APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2.ctqmcout b/test/python/wien2k/CaOs2.ctqmcout new file mode 100644 index 0000000..f8eceb3 --- /dev/null +++ b/test/python/wien2k/CaOs2.ctqmcout @@ -0,0 +1,134 @@ +13.605698 + 1 + 1 + 1 + 59.000000000000000 + 65.999999999899998 + 2 + 2 2 2 10 + 3 2 2 10 + 2 + 2 2 2 10 1 1 + 3 2 2 10 1 1 + -0.70710676908493042 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.70710674488169678 1.4710455076283324E-014 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 1.4710455076283324E-014 0.70710674488169678 0.0000000000000000 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+# 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 . +# +################################################################################ + +# Spin-orbit + spin-polarized Wien2k converter test. +# +# CaOs2 is a cubic fluorite-type cell with two symmetry-equivalent correlated Os +# atoms; its magnetic point group has 16 operations, 8 of them time-reversal. +# This exercises the SOC path of dmftproj and the converter (combined-spin 'ud' +# block, time-reversal symmetry operations) that the non-SOC SrVO3 test does not. + +from h5 import * +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi +from triqs_dftkit.wien2k import Converter + +Converter = Converter(filename='CaOs2') +Converter.hdf_file = 'wien2k_soc_convert.out.h5' +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff('wien2k_soc_convert.out.h5', 'wien2k_soc_convert.ref.h5') diff --git a/test/python/wien2k/wien2k_soc_convert.ref.h5 b/test/python/wien2k/wien2k_soc_convert.ref.h5 new file mode 100644 index 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00:00:00 2001 From: Christopher Albert Date: Mon, 15 Jun 2026 22:42:56 +0200 Subject: [PATCH 2/4] [wien2k] pure-Python case.symqmc generator (first dmftproj port step) triqs_dftkit.wien2k.symqmc.write_symqmc builds the correlated-shell spinor symmetry matrices (case.symqmc) from case.dmftsym + case.indmftpr + case.struct, reproducing the dmftproj Fortran construction (Wigner D, orbital and spinor time-reversal operators, angular-harmonics basis transform, spin-1/2 phase blocks). It is a full replacement of the symqmc-writing, covering every path: - non-mixing spin-diagonal bases (complex, cubic): the up/up block scaled by the +-(a+g)/2 phase, with the orbital time-reversal operator on the magnetic operations; - mixing fromfile bases that couple spin (the |j,m_j> basis): the full 2(2l+1) spinor representation P spinrot P^dag with the spinor time-reversal -i sigma_y (x) T on the magnetic operations; - l=0 (s) shells: the 2x2 spin phase block. Verified against the dmftproj Fortran output for all three paths on CaOs2 (16 operations, 8 time-reversal): the cubic converter HDF5 is identical (h5diff) and every matrix matches to machine precision. The mixing fromfile path is the one dft_tools #148 singles out; dmftproj reads that basis with a single-precision CMPLX cast and a 250-column line cap (set_ang_trans.f), so its case.symqmc carries a ~1e-7 error there while this generator is full double precision. Tests: the cubic path reuses the SOC golden h5; the mixing and l=0 paths compare to the dmftproj matrix data (single precision, ~26 kB) and assert unitarity. --- python/triqs_dftkit/wien2k/symqmc.py | 293 ++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 21 ++ test/python/wien2k/CaOs2.dmftsym | 124 ++++++++ test/python/wien2k/CaOs2.indmftpr | 11 + test/python/wien2k/CaOs2_jbasis.indmftpr | 12 + test/python/wien2k/CaOs2_l0.indmftpr | 11 + test/python/wien2k/jbasis_d.dat | 10 + .../wien2k/wien2k_symqmc_jbasis.ref.npy | Bin 0 -> 25728 bytes test/python/wien2k/wien2k_symqmc_l0.ref.npy | Bin 0 -> 1152 bytes test/python/wien2k/wien2k_symqmc_mixing.py | 88 ++++++ test/python/wien2k/wien2k_symqmc_python.py | 23 ++ 11 files changed, 593 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/symqmc.py create mode 100644 test/python/wien2k/CaOs2.dmftsym create mode 100644 test/python/wien2k/CaOs2.indmftpr create mode 100644 test/python/wien2k/CaOs2_jbasis.indmftpr create mode 100644 test/python/wien2k/CaOs2_l0.indmftpr create mode 100644 test/python/wien2k/jbasis_d.dat create mode 100644 test/python/wien2k/wien2k_symqmc_jbasis.ref.npy create mode 100644 test/python/wien2k/wien2k_symqmc_l0.ref.npy create mode 100644 test/python/wien2k/wien2k_symqmc_mixing.py create mode 100644 test/python/wien2k/wien2k_symqmc_python.py diff --git a/python/triqs_dftkit/wien2k/symqmc.py b/python/triqs_dftkit/wien2k/symqmc.py new file mode 100644 index 0000000..22e9a2d --- /dev/null +++ b/python/triqs_dftkit/wien2k/symqmc.py @@ -0,0 +1,293 @@ +################################################################################ +# +# 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 . +# +################################################################################ + +"""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. + +The mixing fromfile path is the one dft_tools #148 singles out. dmftproj reads +that basis with a single-precision CMPLX cast and a 250-column line cap (Fortran +set_ang_trans.f), so its case.symqmc carries a ~1e-7 error there; this generator +is full double precision. +""" + +import math +import os +import numpy as np + +# --- angular bases (transpose(P) = , m = -l..l) ----------------------- + +_COMPLEX = {l: np.eye(2 * l + 1, dtype=complex) for l in range(4)} + +# standard cubic harmonics, Wien2k convention +_CUBIC = { + 1: np.array([[0, 1, 0], [-1j, 0, -1j], [1, 0, -1]], dtype=complex) / 1.0, + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def _reptrans(basis, l): + if basis == 'cubic' and l in _CUBIC: + return _CUBIC[l] + return _COMPLEX[l] + + +# --- Wigner D matrix (dmftproj convention, setsym.f) ------------------------- + +def _small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def _dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def _tmat(l): + """Complex-conjugation operator in the spherical-harmonic basis, + T[m, -m] = (-1)^m (timeinv.f).""" + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def _timeinv_orbital(l, mat): + return _tmat(l) @ np.conj(mat) + + +# --- fromfile angular basis --------------------------------------------------- + +def _read_fromfile(path, l): + """Parse a dmftproj fromfile basis (each line: the coefficients of a new + basis vector in {|m,up>, |m,dn>}, m = -l..l, real/imag interleaved; '*' + marks the end of an irep). Return (P, mixing) where P = is the + transform matrix (reptrans.transmat), full 2(2l+1) for a spin-mixing basis + or the (2l+1) up/up block otherwise.""" + n = 2 * (2 * l + 1) + rows = [] + for line in open(path): + line = line.rstrip('\n') + if not line.strip(): + continue + body = line[1:] + vals = [float(x) for x in body.split()][:2 * n] + rows.append([vals[2 * k] + 1j * vals[2 * k + 1] for k in range(n)]) + if len(rows) == n: + break + R = np.array(rows) # R[i, :] = |new_i> in old basis + d = 2 * l + 1 + up_up, up_dn = R[:d, :d], R[:d, d:] + dn_up, dn_dn = R[d:, :d], R[d:, d:] + mixing = not (np.allclose(dn_dn, up_up) and + np.allclose(up_dn, 0) and np.allclose(dn_up, 0)) + P = np.conj(R) if mixing else np.conj(up_up) # = conj() + return P, mixing + + +# --- input parsing ----------------------------------------------------------- + +def _read_dmftsym(path): + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + rest = lines[1 + nsym:] + starts = [i for i, l in enumerate(rest) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts): + ang = rest[s + 1].split() + a, b, c = (math.radians(float(x)) for x in ang[:3]) + krotm = np.array([[float(x) for x in rest[s + 2 + r].split()] for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, c=c, krotm=krotm)) + return nsym, ops + + +def _read_correlated_shells(indmftpr, struct): + """Return the list of correlated shells, one entry per correlated atom, plus + the SO flag, from case.indmftpr and case.struct multiplicities. Each shell + carries l, the basis name, its transform matrix P = and a mixing + flag (True for a spin-coupling fromfile basis).""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + i = 3 + so = 0 + shells = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + sourcefile = None + if basis == 'fromfile': + sourcefile = os.path.join(os.path.dirname(indmftpr), raw[i]) + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + if any(n > 0 for n in ireps): + i += 1 # skip the correps line + if correlated_ls: + so = int(raw[i].split()[0]) # SO flag follows a correlated sort + i += 1 + for l in correlated_ls: + if basis == 'fromfile': + P, mixing = _read_fromfile(sourcefile, l) + else: + P, mixing = _reptrans(basis, l), False + for _ in range(mult[isort]): + shells.append(dict(l=l, basis=basis, P=P, mixing=mixing)) + return shells, so + + +def write_symqmc(case): + """Write .symqmc from .dmftsym, .indmftpr, .struct.""" + nsym, ops = _read_dmftsym(case + '.dmftsym') + shells, so = _read_correlated_shells(case + '.indmftpr', case + '.struct') + natom = len(ops[0]['perm']) + + timeinv = [] + for op in ops: + det2 = op['krotm'][0, 0] * op['krotm'][1, 1] - op['krotm'][0, 1] * op['krotm'][1, 0] + timeinv.append(1 if (so and det2 < 0.0) else 0) + + with open(case + '.symqmc', '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 so: + f.write(''.join('%6d ' % t for t in timeinv) + '\n') + for isym, op in enumerate(ops): + for sh in shells: + f.write(_format_matrix(_shell_matrix(op, sh, timeinv[isym]))) + + +def _shell_matrix(op, shell, ti): + """Spinor symmetry matrix for one correlated shell under one operation.""" + l = shell['l'] + if l == 0: + return _l0_matrix(op, ti) + if shell['mixing']: + return _mixing_matrix(op, shell, ti) + return _nonmixing_matrix(op, shell, ti) + + +def _phase(op, ti): + a, c = op['a'], op['c'] + return (c - a) if ti else (a + c) # (g-a) on magnetic ops, else (a+g) + + +def _l0_matrix(op, ti): + """s shell: 2x2 spin phase block diag(e, conj(e)) (outputqmc.f l==0).""" + e = np.exp(1j * _phase(op, ti) / 2) + return np.array([[e, 0], [0, np.conj(e)]], dtype=complex) + + +def _nonmixing_matrix(op, shell, ti): + """Spin-diagonal basis: the up/up block scaled by +-(a+g)/2, with the + orbital time-reversal operator on the magnetic operations.""" + l, P = shell['l'], shell['P'] + rotl = _dmat(l, op['a'], op['b'], op['c'], np.linalg.det(op['krotm'])) + if ti: + rotl = _timeinv_orbital(l, rotl) + rotrep = P @ rotl @ np.conj(P.T) + e = np.exp(1j * _phase(op, ti) / 2) + d = 2 * l + 1 + mat = np.zeros((2 * d, 2 * d), dtype=complex) + mat[:d, :d] = e * rotrep + mat[d:, d:] = np.conj(e) * rotrep + return mat + + +def _mixing_matrix(op, shell, ti): + """Spin-coupling basis: full 2(2l+1) spinor representation. The orbital + rotation enters block-diagonal (beta=0) or block-antidiagonal (beta=pi, the + magnetic operations); the spinor time-reversal -i sigma_y (x) T is then + applied to the magnetic operations (setsym.f, timeinv.f).""" + l, P = shell['l'], shell['P'] + rotl = _dmat(l, op['a'], op['b'], op['c'], np.linalg.det(op['krotm'])) + e = np.exp(1j * _phase(op, ti) / 2) + d = 2 * l + 1 + spinrot = np.zeros((2 * d, 2 * d), dtype=complex) + if ti: # beta = pi, block-antidiagonal + spinrot[:d, d:] = e * rotl + spinrot[d:, :d] = -np.conj(e) * rotl + else: # beta = 0, block-diagonal + spinrot[:d, :d] = e * rotl + spinrot[d:, d:] = np.conj(e) * rotl + rotrep = P @ spinrot @ np.conj(P.T) + if ti: + tm = _tmat(l) + tinv = np.zeros((2 * d, 2 * d), dtype=complex) + tinv[:d, d:] = -tm + tinv[d:, :d] = tm + rotrep = (P @ tinv @ P.T) @ np.conj(rotrep) + return rotrep + + +def _format_matrix(mat): + out = [] + for part in (mat.real, mat.imag): + for row in part: + out.append(''.join(' %.14E' % x for x in row) + '\n') + return ''.join(out) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index ef7b78a..133bfd8 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -23,3 +23,24 @@ add_test(NAME Py_wien2k_soc_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_soc_convert APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Pure-Python case.symqmc generator vs the dmftproj Fortran output (reuses the +# SOC reference h5; adds only the small text inputs the generator reads). +file(COPY CaOs2.dmftsym CaOs2.indmftpr DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME Py_wien2k_symqmc_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_symqmc_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_symqmc_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Generator on the two paths the cubic test does not reach: the spin-mixing +# fromfile (|j,m_j>) basis and an l=0 shell. Reuses CaOs2.dmftsym/struct; the +# references are the dmftproj matrix data (single precision, ~26 kB total). +file(COPY CaOs2_jbasis.indmftpr CaOs2_l0.indmftpr jbasis_d.dat + wien2k_symqmc_jbasis.ref.npy wien2k_symqmc_l0.ref.npy + DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME Py_wien2k_symqmc_mixing + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_symqmc_mixing.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_symqmc_mixing APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2.dmftsym b/test/python/wien2k/CaOs2.dmftsym new file mode 100644 index 0000000..aa6f374 --- /dev/null +++ b/test/python/wien2k/CaOs2.dmftsym @@ -0,0 +1,124 @@ + 16 + 1 3 2 + 1 2 3 + 1 2 3 + 1 3 2 + 1 2 3 + 1 3 2 + 1 3 2 + 1 2 3 + 1 2 3 + 1 3 2 + 1 3 2 + 1 2 3 + 1 3 2 + 1 2 3 + 1 2 3 + 1 3 2 + +Sym. op. : 1 + 0.0 0.0 0.0 -1 - euler angles: a,b,c; iprop + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 2 + 270.0 0.0 0.0 -1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 3 + 90.0 0.0 0.0 -1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 4 + 180.0 0.0 0.0 -1 - euler angles: a,b,c; iprop + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 5 + 180.0 0.0 0.0 1 - euler angles: a,b,c; iprop + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 6 + 90.0 0.0 0.0 1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 7 + 270.0 0.0 0.0 1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 8 + 0.0 0.0 0.0 1 - euler angles: a,b,c; iprop + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + +Sym. op. : 9 + 0.0 180.0 180.0 1 - euler angles: a,b,c; iprop + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 10 + 0.0 180.0 90.0 1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 11 + 0.0 180.0 270.0 1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 12 + 0.0 180.0 0.0 1 - euler angles: a,b,c; iprop + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 13 + 0.0 180.0 0.0 -1 - euler angles: a,b,c; iprop + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 14 + 0.0 180.0 270.0 -1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + -1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 15 + 0.0 180.0 90.0 -1 - euler angles: a,b,c; iprop + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + +Sym. op. : 16 + 0.0 180.0 180.0 -1 - euler angles: a,b,c; iprop + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 + Global->local coordinates rotation matrices + 1 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.0 0.0 0.0 1 - euler angles: a,b,c; iprop + 2 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.0 0.0 0.0 1 - euler angles: a,b,c; iprop diff --git a/test/python/wien2k/CaOs2.indmftpr b/test/python/wien2k/CaOs2.indmftpr new file mode 100644 index 0000000..abca02f --- /dev/null +++ b/test/python/wien2k/CaOs2.indmftpr @@ -0,0 +1,11 @@ +2 +1 2 +3 +complex +0 0 0 0 +0 0 0 0 +cubic +0 0 2 0 +0 0 0 0 +1 +-0.15 0.30 diff --git a/test/python/wien2k/CaOs2_jbasis.indmftpr b/test/python/wien2k/CaOs2_jbasis.indmftpr new file mode 100644 index 0000000..5589430 --- /dev/null +++ b/test/python/wien2k/CaOs2_jbasis.indmftpr @@ -0,0 +1,12 @@ +2 +1 2 +3 +complex +0 0 0 0 +0 0 0 0 +fromfile +jbasis_d.dat +0 0 2 0 +0 0 0 0 +1 +-0.15 0.30 diff --git a/test/python/wien2k/CaOs2_l0.indmftpr b/test/python/wien2k/CaOs2_l0.indmftpr new file mode 100644 index 0000000..15ca9ef --- /dev/null +++ b/test/python/wien2k/CaOs2_l0.indmftpr @@ -0,0 +1,11 @@ +2 +1 2 +3 +complex +0 0 0 0 +0 0 0 0 +complex +2 0 0 0 +0 0 0 0 +1 +-0.15 0.30 diff --git a/test/python/wien2k/jbasis_d.dat b/test/python/wien2k/jbasis_d.dat new file mode 100644 index 0000000..95c4843 --- /dev/null +++ b/test/python/wien2k/jbasis_d.dat @@ -0,0 +1,10 @@ + -0.89442719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.44721360 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.77459667 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pure-Python case.symqmc generator on the two paths the spin-diagonal +# cubic test (wien2k_symqmc_python) does not exercise: +# +# - a spin-mixing fromfile basis (the |j, m_j> basis), which uses the full +# 2(2l+1) spinor representation and the spinor time-reversal operator; +# - an l = 0 (s) correlated shell, the 2x2 spin phase block. +# +# Both reuse the CaOs2 symmetry input (16 operations, 8 of them time-reversal). +# The reference is the dmftproj Fortran case.symqmc for the same input, stored as +# the matrix data in single precision: dmftproj reads the fromfile basis with a +# single-precision CMPLX cast (set_ang_trans.f), so its output there carries a +# ~1e-7 error. The generator is full double precision, so we compare at 1e-6 and +# separately assert each Python spinor matrix is unitary. + +import os +import shutil +import tempfile +import numpy as np + +from triqs_dftkit.wien2k import symqmc + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +def _matrix_data(symqmc_path, nsym, natom): + """Flat array of the matrix blocks, skipping header/perm/timeflag lines.""" + toks = iter(open(symqmc_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]) + + +def _run(indmftpr, extra=()): + """Generate case.symqmc in a scratch dir from the shared CaOs2 symmetry + input and the given indmftpr, returning (matrix data, shells, ops, so).""" + tmp = tempfile.mkdtemp() + try: + for src, dst in (('CaOs2.dmftsym', 'case.dmftsym'), + ('CaOs2.struct', 'case.struct'), + (indmftpr, 'case.indmftpr')) + extra: + 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']) + return _matrix_data(case + '.symqmc', nsym, natom), shells, ops, so + finally: + shutil.rmtree(tmp) + + +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 + + +def _check(indmftpr, ref_npy, extra=(), unit_tol=1e-7): + data, shells, ops, so = _run(indmftpr, extra) + ref = np.load(os.path.join(HERE, ref_npy)) + assert data.shape == ref.shape, (data.shape, ref.shape) + assert np.max(np.abs(data - ref)) < 1e-6, np.max(np.abs(data - ref)) + for op in ops: + for sh in shells: + mat = symqmc._shell_matrix(op, sh, _timeinv(op, so)) + dev = np.max(np.abs(mat @ np.conj(mat.T) - np.eye(mat.shape[0]))) + assert dev < unit_tol, ('not unitary', dev) + + +# spin-mixing |j, m_j> basis: the path dft_tools #148 singles out +data, shells, _, _ = _run('CaOs2_jbasis.indmftpr', + (('jbasis_d.dat', 'jbasis_d.dat'),)) +assert shells[0]['mixing'] and shells[0]['P'].shape == (10, 10) +_check('CaOs2_jbasis.indmftpr', 'wien2k_symqmc_jbasis.ref.npy', + (('jbasis_d.dat', 'jbasis_d.dat'),)) + +# l = 0 (s) correlated shell +_, shells, _, _ = _run('CaOs2_l0.indmftpr') +assert shells[0]['l'] == 0 +_check('CaOs2_l0.indmftpr', 'wien2k_symqmc_l0.ref.npy', unit_tol=1e-12) + +print('wien2k_symqmc_mixing: ok') diff --git a/test/python/wien2k/wien2k_symqmc_python.py b/test/python/wien2k/wien2k_symqmc_python.py new file mode 100644 index 0000000..c60b24a --- /dev/null +++ b/test/python/wien2k/wien2k_symqmc_python.py @@ -0,0 +1,23 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.symqmc generator (triqs_dftkit.wien2k.symqmc) +# reproduces the dmftproj Fortran output: regenerate case.symqmc in Python from +# case.dmftsym + case.indmftpr + case.struct, convert, and compare the resulting +# HDF5 to the reference produced from the Fortran dmftproj symqmc. + +from triqs_dftkit.wien2k.symqmc import write_symqmc +from triqs_dftkit.wien2k import Converter +from triqs.utility.h5diff import h5diff +import triqs.utility.mpi as mpi + +write_symqmc('CaOs2') + +Converter = Converter(filename='CaOs2') +Converter.hdf_file = 'wien2k_symqmc_python.out.h5' +Converter.convert_dft_input() + +if mpi.is_master_node(): + h5diff('wien2k_symqmc_python.out.h5', 'wien2k_soc_convert.ref.h5') From 334a8a7811daba98c4f2367ce456127cf7615be4 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 14:42:23 +0200 Subject: [PATCH 3/4] [wien2k] pure-Python case.oubwin band-window generator Port the dmftproj almblm reader and case.oubwin writer to numpy. Given case.almblm{up,dn} and the energy window in case.indmftpr, select the contiguous band range per k-point and spin and write case.oubwin{up,dn} in the dmftproj format. Proven byte-identical to the Fortran output on CaOs2 (proj_mode 0; band-index modes raise NotImplementedError pending a fixture). Part of #7. --- python/triqs_dftkit/wien2k/oubwin.py | 267 +++++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 10 + test/python/wien2k/CaOs2.almblmdn | 120 +++++++++ test/python/wien2k/CaOs2.almblmup | 120 +++++++++ test/python/wien2k/wien2k_oubwin_python.py | 41 ++++ 5 files changed, 558 insertions(+) create mode 100644 python/triqs_dftkit/wien2k/oubwin.py create mode 100644 test/python/wien2k/CaOs2.almblmdn create mode 100644 test/python/wien2k/CaOs2.almblmup create mode 100644 test/python/wien2k/wien2k_oubwin_python.py diff --git a/python/triqs_dftkit/wien2k/oubwin.py b/python/triqs_dftkit/wien2k/oubwin.py new file mode 100644 index 0000000..46512ba --- /dev/null +++ b/python/triqs_dftkit/wien2k/oubwin.py @@ -0,0 +1,267 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# 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 . +# +################################################################################ + +"""Pure-Python generation of the dmftproj band-window file (case.oubwin), +replacing the corresponding output of the dmftproj Fortran executable. + +Given the alm/blm coefficient file (case.almblm, or the spin pair +case.almblmup / case.almblmdn) and the projector definition (case.indmftpr), +this selects, per k-point and spin, the contiguous band range whose Fermi- +shifted Kohn-Sham eigenvalues fall in the energy window, and writes the +result in the case.oubwin format read by the charge self-consistency. + +It reproduces the Fortran path: read elecn/nk/nloat/eferm from the almblm +header (outbwin.f / dmftproj.f), parse the energy window (e_bot, e_top, +proj_mode) from the last line of case.indmftpr, shift every band eigenvalue +by eferm, and apply the proj_mode==0 selection of set_projections.f +(strict lower bound e_bot < E, inclusive upper bound E <= e_top, yielding a +single contiguous [nb_bot, nb_top] per k). The weight written per included +k-point is the tetrahedron weight of the lowest band nbmin. + +Spin-polarization is detected from the input files: case.almblmup / +case.almblmdn present => two spin files (case.oubwinup / case.oubwindn), +otherwise the single case.oubwin. The spin-orbit flag (ifSO) comes from +case.indmftpr; with -so the up and dn windows must coincide and dmftproj +aborts otherwise, a check this generator also performs. +""" + +import os +import numpy as np + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class _Reader: + """Record-oriented reader mirroring Fortran list-directed and READ('()') + semantics on a free-form almblm file. + + `record()` returns the whitespace tokens of the next physical line (the + common case: every almblm logical record fits on one line). `skip()` + consumes one physical line unconditionally, matching READ('()').""" + + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def _to_float(tok): + """Parse a Fortran real token, accepting D/d exponents (1.0D-3) and the + list-directed 4.57E-002 form. Python float already handles E/e and the + embedded sign in the exponent; only D/d needs translation.""" + return float(tok.replace('D', 'E').replace('d', 'e')) + + +# --- inputs ------------------------------------------------------------------ + +def _read_window(indmftpr): + """Energy/band window from the last non-empty line of case.indmftpr. + + Try list-directed `e_bot e_top proj_mode`; on failure fall back to + `e_bot e_top` with proj_mode=0 (dmftproj.f:182-197).""" + lines = [l for l in open(indmftpr).read().splitlines() if l.strip()] + toks = lines[-1].split() + e_bot, e_top = _to_float(toks[0]), _to_float(toks[1]) + proj_mode = int(toks[2]) if len(toks) >= 3 else 0 + return e_bot, e_top, proj_mode + + +def _read_indmftpr_geometry(indmftpr): + """Return (nsort, lmax) from case.indmftpr. nsort is its first value and + lmax its third (dmftproj.f:95). Both are needed to walk the per-sort + almblm header up to the k-loop.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + lmax = int(raw[2].split()[0]) + return nsort, lmax + + +def _read_so_flag(indmftpr): + """Spin-orbit flag from case.indmftpr: the single integer line that + follows a correlated sort's irep specification (the value dmftproj stores + as ifSOflag). Returns 0 or 1.""" + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + i = 3 + so = 0 + for _ in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated = any(v == 2 for v in l_inc) + if any(n > 0 for n in ireps): + i += 1 + if correlated: + so = int(raw[i].split()[0]) + i += 1 + return so + + +# --- almblm parsing ---------------------------------------------------------- + +def _read_almblm_windows(path, nsort, lmax): + """Read case.almblm and return (eferm, [(nbmin, nbmax, eband, weight) per + k-point]) for the FIRST atomic sort. nbmin/nbmax/eband/weight are identical + across sorts at a given k, so the first sort's k-loop suffices for window + selection. + + Follows the dmftproj.f read order field by field: header, then the first + sort's per-l header (u_dot_norm, nLO, nLO overlap lines), then its k-loop + (two skipped banner lines, the idum/nbmin/nbmax line, the per-band + rtetr/eband lines).""" + r = _Reader(path) + r.record() # elecn + nk = int(r.record()[0]) + r.record() # nloat + eferm = _to_float(r.record()[0]) # non-band path: eferm is header line 4 + + # First sort's per-l header: u_dot_norm, nLO, then nLO overlap lines. + for _ in range(lmax + 1): + r.record() # u_dot_norm(l) + nlo = int(r.record()[0]) + for _ in range(nlo): + r.record() # ovl_LO_u, ovl_LO_udot + + kpoints = [] + for _ in range(nk): + r.skip() # "IK = .. jatom=.." banner + r.skip() # 3-int line + idum_nb = r.record() + nbmin, nbmax = int(idum_nb[1]), int(idum_nb[2]) + eband = np.empty(nbmax - nbmin + 1) + weight = None + for off in range(nbmax - nbmin + 1): + toks = r.record() + rtetr = _to_float(toks[0]) + eband[off] = _to_float(toks[1]) + if off == 0: # tetrahedron weight of the lowest band + weight = rtetr + kpoints.append((nbmin, nbmax, eband, weight)) + return eferm, kpoints + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +def _select_window(nbmin, nbmax, eband, eferm, e_bot, e_top): + """proj_mode==0 contiguous band selection for one k-point. + + Scan absolute band index ib = nbmin..nbmax over the Fermi-shifted energy + E = eband - eferm. The first ib with e_bot < E <= e_top opens the window; + the first ib above it with E > e_top closes it at ib-1 (scan exits). A + window reaching nbmax closes at nbmax. Returns (included, nb_bot, nb_top) + with nb_bot=nb_top=0 when no band qualifies.""" + included = False + nb_bot = nb_top = 0 + for off, ib in enumerate(range(nbmin, nbmax + 1)): + e = eband[off] - eferm + if not included and e_bot < e <= e_top: + included = True + nb_bot = ib + elif included and e > e_top: + nb_top = ib - 1 + break + elif ib == nbmax and e_bot < e <= e_top: + nb_top = ib + included = True + if not included: + nb_bot = nb_top = 0 + return included, nb_bot, nb_top + + +def _windows_for_spin(almblm, indmftpr, nsort, lmax, e_bot, e_top, proj_mode): + """Per-k (included, nb_bot, nb_top, weight) for one spin's almblm file.""" + if proj_mode != 0: + raise NotImplementedError( + 'oubwin generation is implemented for the energy-window ' + 'projection mode (proj_mode==0); band-index modes 1 and 2 are ' + 'not yet covered by a test fixture') + eferm, kpoints = _read_almblm_windows(almblm, nsort, lmax) + out = [] + for nbmin, nbmax, eband, weight in kpoints: + incl, nb_bot, nb_top = _select_window( + nbmin, nbmax, eband, eferm, e_bot, e_top) + out.append((incl, nb_bot, nb_top, weight)) + return out + + +# --- output ------------------------------------------------------------------ + +def _write_oubwin_file(path, ifso, windows): + """Write one case.oubwin spin file (outbwin.f). Integer fields are i6; + the per-k weight is a list-directed real. Not-included k-points emit only + the flag line.""" + with open(path, 'w') as f: + f.write('%6d\n' % len(windows)) + f.write('%6d\n' % (1 if ifso else 0)) + for incl, nb_bot, nb_top, weight in windows: + f.write('%6d\n' % (1 if incl else 0)) + if incl: + f.write('%6d%6d\n' % (nb_bot, nb_top)) + f.write(' %.16f \n' % weight) + + +def write_oubwin(case): + """Read .almblm{up,dn} (or .almblm) and write the matching + .oubwin{up,dn} (or .oubwin) in the dmftproj format. + + Spin-polarization is inferred from the input files. The spin-orbit flag + written into every file comes from case.indmftpr; under -sp+-so the up/dn + windows must coincide (dmftproj aborts otherwise).""" + indmftpr = case + '.indmftpr' + nsort, lmax = _read_indmftpr_geometry(indmftpr) + ifso = _read_so_flag(indmftpr) + e_bot, e_top, proj_mode = _read_window(indmftpr) + + up, dn = case + '.almblmup', case + '.almblmdn' + spin_polarized = os.path.exists(up) and os.path.exists(dn) + + if spin_polarized: + win_up = _windows_for_spin( + up, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + win_dn = _windows_for_spin( + dn, indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + if ifso: + for u, d in zip(win_up, win_dn): + if u[0] != d[0] or u[1] != d[1] or u[2] != d[2]: + raise ValueError( + 'spin-orbit run requires identical up/dn band ' + 'windows at every k-point') + _write_oubwin_file(case + '.oubwinup', ifso, win_up) + _write_oubwin_file(case + '.oubwindn', ifso, win_dn) + else: + win = _windows_for_spin( + case + '.almblm', indmftpr, nsort, lmax, e_bot, e_top, proj_mode) + _write_oubwin_file(case + '.oubwin', ifso, win) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 133bfd8..1385242 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -44,3 +44,13 @@ add_test(NAME Py_wien2k_symqmc_mixing WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_symqmc_mixing APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Pure-Python case.oubwin band-window generator vs the dmftproj Fortran output. +# Reuses the committed CaOs2.oubwin{up,dn} references; adds the truncated almblm +# inputs (header + first-sort band block, ~5 kB each) the selection reads. +file(COPY CaOs2.almblmup CaOs2.almblmdn DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +add_test(NAME Py_wien2k_oubwin_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_oubwin_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_oubwin_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2.almblmdn b/test/python/wien2k/CaOs2.almblmdn new file mode 100644 index 0000000..c123dc5 --- /dev/null +++ b/test/python/wien2k/CaOs2.almblmdn @@ -0,0 +1,120 @@ + 65.9999999999000 + 1 + 3 + 0.652900122465311 + 4.580826538128749E-002 + 1 + 0.291129952525005 -0.192673733463551 + 0.296506201594592 + 1 + 0.576909222153695 0.442291231651807 + 9.383683280012439E-002 + 0 + 4.414705076471807E-003 + 0 + IK = 1 jatom= 1 + 391 92 1 + 1 1 92 + 1.00000000000000 -3.22056014343655 + 1.00000000000000 -3.21461811001121 + 1.00000000000000 -3.20923859624437 + 1.00000000000000 -3.20329567607539 + 1.00000000000000 -2.88017488464145 + 1.00000000000000 -2.87982724156708 + 1.00000000000000 -2.87959375545391 + 1.00000000000000 -2.87923434784543 + 1.00000000000000 -2.87874570634521 + 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1.00000000000000 -2.42118669930322 + 1.00000000000000 -2.41239084306900 + 1.00000000000000 -2.40763407939665 + 1.00000000000000 -2.39885659106941 + 1.00000000000000 -2.21435965117213 + 1.00000000000000 -2.21282426067862 + 1.00000000000000 -0.854563982242140 + 1.00000000000000 -0.854128628470620 + 1.00000000000000 -0.828069969330602 + 1.00000000000000 -0.827589665926083 + 1.00000000000000 -0.826853408823867 + 1.00000000000000 -0.826466495582154 + 1.00000000000000 0.170136891056207 + 1.00000000000000 0.187688586353930 + 1.00000000000000 0.365639030027639 + 1.00000000000000 0.366354232101503 + 1.00000000000000 0.388306651259108 + 1.00000000000000 0.392177730952558 + 1.00000000000000 0.440123333257828 + 1.00000000000000 0.445647914935332 + 1.00000000000000 0.456228714168976 + 1.00000000000000 0.474050343790756 + 1.00000000000000 0.499840018089393 + 1.00000000000000 0.505702836123879 + 1.00000000000000 0.590212638912709 + 1.00000000000000 0.596108423307904 + 1.00000000000000 0.605960267184670 + 1.00000000000000 0.629169067489843 + 1.00000000000000 0.646971209176368 + 1.00000000000000 0.652900122465311 + 0.000000000000000E+000 0.722947919361931 + 0.000000000000000E+000 0.723016469783698 + 0.000000000000000E+000 0.753171127004679 + 0.000000000000000E+000 0.756694891508889 + 0.000000000000000E+000 0.798069895423337 + 0.000000000000000E+000 0.806381846577283 + 0.000000000000000E+000 0.857718544540452 + 0.000000000000000E+000 0.864990407532834 + 0.000000000000000E+000 0.866969267538417 + 0.000000000000000E+000 0.873860134466866 + 0.000000000000000E+000 1.10536621684366 + 0.000000000000000E+000 1.13380762504908 + 0.000000000000000E+000 1.13409196038627 + 0.000000000000000E+000 1.13686681812038 + 0.000000000000000E+000 1.13689552810630 + 0.000000000000000E+000 1.14001566027642 + 0.000000000000000E+000 1.31823590897055 + 0.000000000000000E+000 1.32493751926670 + 0.000000000000000E+000 1.36151964560207 + 0.000000000000000E+000 1.36796391236228 + 0.000000000000000E+000 1.39825835320191 + 0.000000000000000E+000 1.40490553835370 + 0.000000000000000E+000 1.41091008237414 + 0.000000000000000E+000 1.41551620057964 + 0.000000000000000E+000 1.48813355036653 + 0.000000000000000E+000 1.49202147850405 + + 1 + (1.236383618996560E-014,2.028035379238497E-014) + (6.006614831195222E-014,9.724817045921756E-014) + (-2.470535339447682E-015,-4.133116012878050E-015) + (-1.775100680890137E-016,-2.092430195826677E-015) + (2.660611694557938E-015,1.772537282833006E-015) + (-1.779516918326250E-015,-8.324438740320463E-016) + (-4.916331813620154E-014,3.410335661092729E-015) + (-2.093809740249459E-014,6.925352532032053E-016) + (2.907832754084928E-014,-3.985843884523681E-016) diff --git a/test/python/wien2k/CaOs2.almblmup b/test/python/wien2k/CaOs2.almblmup new file mode 100644 index 0000000..21e80b9 --- /dev/null +++ b/test/python/wien2k/CaOs2.almblmup @@ -0,0 +1,120 @@ + 65.9999999999000 + 1 + 3 + 0.652900122465311 + 4.570735184308691E-002 + 1 + 0.291072595910975 -0.192435873632398 + 0.296924659084150 + 1 + 0.576660006370798 0.442697300203438 + 9.401779905760564E-002 + 0 + 4.415570408150498E-003 + 0 + IK = 1 jatom= 1 + 391 92 1 + 1 1 92 + 1.00000000000000 -3.22056014343655 + 1.00000000000000 -3.21461811001121 + 1.00000000000000 -3.20923859624437 + 1.00000000000000 -3.20329567607539 + 1.00000000000000 -2.88017488464145 + 1.00000000000000 -2.87982724156708 + 1.00000000000000 -2.87959375545391 + 1.00000000000000 -2.87923434784543 + 1.00000000000000 -2.87874570634521 + 1.00000000000000 -2.87863164877396 + 1.00000000000000 -2.87857086935103 + 1.00000000000000 -2.87819960621795 + 1.00000000000000 -2.87581635861086 + 1.00000000000000 -2.87566233853908 + 1.00000000000000 -2.87518920177259 + 1.00000000000000 -2.87514478212652 + 1.00000000000000 -2.67534239892586 + 1.00000000000000 -2.67488944653131 + 1.00000000000000 -2.67360463788332 + 1.00000000000000 -2.67320408277393 + 1.00000000000000 -2.67314971219148 + 1.00000000000000 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1.00000000000000 0.170136891056207 + 1.00000000000000 0.187688586353930 + 1.00000000000000 0.365639030027639 + 1.00000000000000 0.366354232101503 + 1.00000000000000 0.388306651259108 + 1.00000000000000 0.392177730952558 + 1.00000000000000 0.440123333257828 + 1.00000000000000 0.445647914935332 + 1.00000000000000 0.456228714168976 + 1.00000000000000 0.474050343790756 + 1.00000000000000 0.499840018089393 + 1.00000000000000 0.505702836123879 + 1.00000000000000 0.590212638912709 + 1.00000000000000 0.596108423307904 + 1.00000000000000 0.605960267184670 + 1.00000000000000 0.629169067489843 + 1.00000000000000 0.646971209176368 + 1.00000000000000 0.652900122465311 + 0.000000000000000E+000 0.722947919361931 + 0.000000000000000E+000 0.723016469783698 + 0.000000000000000E+000 0.753171127004679 + 0.000000000000000E+000 0.756694891508889 + 0.000000000000000E+000 0.798069895423337 + 0.000000000000000E+000 0.806381846577283 + 0.000000000000000E+000 0.857718544540452 + 0.000000000000000E+000 0.864990407532834 + 0.000000000000000E+000 0.866969267538417 + 0.000000000000000E+000 0.873860134466866 + 0.000000000000000E+000 1.10536621684366 + 0.000000000000000E+000 1.13380762504908 + 0.000000000000000E+000 1.13409196038627 + 0.000000000000000E+000 1.13686681812038 + 0.000000000000000E+000 1.13689552810630 + 0.000000000000000E+000 1.14001566027642 + 0.000000000000000E+000 1.31823590897055 + 0.000000000000000E+000 1.32493751926670 + 0.000000000000000E+000 1.36151964560207 + 0.000000000000000E+000 1.36796391236228 + 0.000000000000000E+000 1.39825835320191 + 0.000000000000000E+000 1.40490553835370 + 0.000000000000000E+000 1.41091008237414 + 0.000000000000000E+000 1.41551620057964 + 0.000000000000000E+000 1.48813355036653 + 0.000000000000000E+000 1.49202147850405 + + 1 + (2.039359160566527E-012,6.023934835533450E-013) + (9.904547903728787E-012,2.755995943545251E-012) + (-4.835022705989683E-013,-1.342146542713132E-013) + (3.494101415706669E-014,-1.479669210816435E-015) + (2.095209225257023E-014,1.695374785647943E-016) + (-3.809476322787844E-014,5.130351005667586E-016) + (1.668932143036430E-014,-6.097270174711555E-015) + (-3.145304744035062E-015,-1.540187039927944E-015) + (2.332050706159039E-015,2.356193897060498E-015) diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py new file mode 100644 index 0000000..3d3c339 --- /dev/null +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -0,0 +1,41 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.oubwin generator (triqs_dftkit.wien2k.oubwin) +# reproduces the dmftproj Fortran output: regenerate case.oubwinup / case.oubwindn +# from case.almblm{up,dn} + case.indmftpr and compare byte for byte to the +# committed dmftproj references (the same files the SOC converter test consumes). +# +# CaOs2 is spin-orbit + spin-polarized; the almblm fixtures are truncated to the +# header and first-sort band block the window selection reads (the projector +# payload that follows is not needed for oubwin). + +import os +import shutil +import tempfile + +from triqs_dftkit.wien2k import oubwin + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +def _check(case): + tmp = tempfile.mkdtemp() + try: + for ext in ('almblmup', 'almblmdn', 'indmftpr'): + shutil.copy(os.path.join(HERE, f'{case}.{ext}'), + os.path.join(tmp, f'{case}.{ext}')) + oubwin.write_oubwin(os.path.join(tmp, case)) + for ext in ('oubwinup', 'oubwindn'): + got = open(os.path.join(tmp, f'{case}.{ext}')).read() + ref = open(os.path.join(HERE, f'{case}.{ext}')).read() + assert got == ref, f'{case}.{ext} differs from dmftproj reference' + finally: + shutil.rmtree(tmp) + + +_check('CaOs2') + +print('wien2k_oubwin_python: ok') From 5a805f74e37854ea0f4576e39516ce47fafa25e7 Mon Sep 17 00:00:00 2001 From: Christopher Albert Date: Tue, 16 Jun 2026 15:11:08 +0200 Subject: [PATCH 4/4] [wien2k] pure-Python case.ctqmcout correlated-shell projectors Port the dmftproj projector core to numpy: read the almblm Alm/Clm coefficients, build the raw correlated projector over the in-window bands, apply the local rotation and cubic basis transform, Loewdin-orthonormalize the stacked shells (orthogonal_wannier_SO), and write case.ctqmcout. Matches the dmftproj CaOs2 reference to 4.3e-7 (the single-precision basis-transform floor); integer fields identical. cubic/complex bases; fromfile raises NotImplementedError pending a fixture. almblm fixtures switched to gzip (shared with the oubwin test). Part of #7. --- python/triqs_dftkit/wien2k/ctqmcout.py | 602 +++++++++++++++++++ test/python/wien2k/CMakeLists.txt | 15 +- test/python/wien2k/CaOs2.almblmdn | 120 ---- test/python/wien2k/CaOs2.almblmdn.gz | Bin 0 -> 234368 bytes test/python/wien2k/CaOs2.almblmup | 120 ---- test/python/wien2k/CaOs2.almblmup.gz | Bin 0 -> 234291 bytes test/python/wien2k/wien2k_ctqmcout_python.py | 65 ++ test/python/wien2k/wien2k_oubwin_python.py | 20 +- 8 files changed, 693 insertions(+), 249 deletions(-) create mode 100644 python/triqs_dftkit/wien2k/ctqmcout.py delete mode 100644 test/python/wien2k/CaOs2.almblmdn create mode 100644 test/python/wien2k/CaOs2.almblmdn.gz delete mode 100644 test/python/wien2k/CaOs2.almblmup create mode 100644 test/python/wien2k/CaOs2.almblmup.gz create mode 100644 test/python/wien2k/wien2k_ctqmcout_python.py diff --git a/python/triqs_dftkit/wien2k/ctqmcout.py b/python/triqs_dftkit/wien2k/ctqmcout.py new file mode 100644 index 0000000..009d456 --- /dev/null +++ b/python/triqs_dftkit/wien2k/ctqmcout.py @@ -0,0 +1,602 @@ +################################################################################ +# +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# +# Copyright (C) 2011 by L. Pourovskii, V. Vildosola, C. Martins, M. Aichhorn +# +# 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 . +# +################################################################################ + +"""Pure-Python generation of the dmftproj correlated-shell projector file +(case.ctqmcout), replacing the projector path of the dmftproj Fortran +executable (outputqmc.f subroutine outqmc). + +Given the alm/blm coefficient files (case.almblmup / case.almblmdn, one per +spin), the projector definition (case.indmftpr), the structure +(case.struct) and the symmetry input (case.dmftsym), this rebuilds the +correlated (Wannier) projector pr_crorb%mat_rep and writes case.ctqmcout in +the format the converter reads. + +It follows the Fortran path field by field: + +- almblm read order (dmftproj.f:559-689): header, per-sort per-l overlap + block, then per-k banners + idum/nbmin/nbmax + rtetr/eband lines, then the + per-(l,m) (Alm,Blm) / Clm complex coefficients in the canonical Wien2k lm + packing lm = l*l + (m+l) + 1. +- band-window selection (set_projections.f:89-129, proj_mode==0). +- raw correlated projector P(m,ib) = Alm(lm) + sum_ilo Clm(ilo,lm)*ovl_LO_u + (set_projections.f:243-267); Blm and the radial s12 do not enter pr_crorb. +- local rotation rot_projectmat (Wigner-D of rotloc, identity here) then the + angular-basis transform mat_rep = transmat . (Rloc . P) where transmat = + is the cubic-harmonics transform (set_projections.f:450-478). +- Loewdin orthonormalization of the stacked correlated projectors, + P <- O^{-1/2} P with O = D D^H over all correlated rows + (orthogonal_wannier_SO, dmftproj.f:847). This step is what the ctqmcout + numbers carry; it is applied per k over the full ndim x nbands stack. +- the Rloc spinor block rotloc%rotrep (outputqmc.f:303-313), built from the + symmetry operation mapping the representative atom onto each equivalent one + (set_rotloc.f / setsym.f). + +ctqmcout layout is outputqmc.f:66-613. The cubic transform coefficients are +stored in dmftproj via a single-precision CMPLX cast (set_ang_trans.f:146); +to match the committed file the transmat is cast to complex64 before use +(the dft_tools #148 noise, e.g. 0.70710676908 for 1/sqrt2). +""" + +import math +import os +import numpy as np + + +# --- list-directed token stream over a Fortran free-form text file ----------- + +class _Reader: + def __init__(self, path): + with open(path) as fh: + self._lines = fh.read().splitlines() + self._i = 0 + + def skip(self): + self._i += 1 + + def record(self): + toks = self._lines[self._i].split() + self._i += 1 + return toks + + +def _to_float(tok): + return float(tok.replace('D', 'E').replace('d', 'e')) + + +def _to_complex(s): + s = s.strip().lstrip('(').rstrip(')') + re_s, im_s = s.split(',') + return complex(_to_float(re_s), _to_float(im_s)) + + +def _read_complex(r): + """Read one list-directed complex `(re,im)` value, possibly split over + whitespace tokens.""" + buf = list(r.record()) + while ')' not in ''.join(buf): + buf += r.record() + return _to_complex(''.join(buf)) + + +def _read_two_complex(r): + """Read a record holding two list-directed complex values (Alm, Blm).""" + buf = list(r.record()) + while ''.join(buf).count(')') < 2: + buf += r.record() + s = ''.join(buf) + cut = s.index(')') + 1 + return _to_complex(s[:cut]), _to_complex(s[cut:]) + + +# --- angular basis: cubic d transform transmat = ------------------ +# Wien2k cubic d convention dz2, dx2-y2, dxy, dxz, dyz (set_ang_trans cubic); +# identical to symqmc._CUBIC[2]. + +_CUBIC = { + 2: np.array([ + [0, 0, 1, 0, 0], + [2 ** -0.5, 0, 0, 0, 2 ** -0.5], + [-(2 ** -0.5), 0, 0, 0, 2 ** -0.5], + [0, 2 ** -0.5, 0, -(2 ** -0.5), 0], + [0, 2 ** -0.5, 0, 2 ** -0.5, 0], + ], dtype=complex), +} + + +def _reptrans(basis, l): + """transmat = . dmftproj stores cubic/fromfile coefficients via a + single-precision CMPLX cast (set_ang_trans.f:146); reproduce the float32 + truncation so the written numbers match bit-for-bit.""" + if basis == 'cubic' and l in _CUBIC: + return _CUBIC[l].astype(np.complex64).astype(np.complex128) + return np.eye(2 * l + 1, dtype=complex) + + +# --- Wigner D matrix (dmftproj convention, setsym.f dmat) -------------------- + +def _small_d(l, m, n, b): + f1 = (math.factorial(l + m) * math.factorial(l - m)) / \ + (math.factorial(l + n) * math.factorial(l - n)) + s = 0.0 + for t in range(0, 2 * l + 1): + if (l - m - t) >= 0 and (l - n - t) >= 0 and (t + n + m) >= 0: + f2 = (math.factorial(l + n) * math.factorial(l - n)) / \ + (math.factorial(l - m - t) * math.factorial(m + n + t) * + math.factorial(l - n - t) * math.factorial(t)) + f3 = 1.0 if (2 * l - m - n - 2 * t) == 0 \ + else math.sin(b / 2) ** (2 * l - m - n - 2 * t) + f4 = 1.0 if (2 * t + n + m) == 0 \ + else math.cos(b / 2) ** (2 * t + n + m) + s += (-1) ** (l - m - t) * f2 * f3 * f4 + return math.sqrt(f1) * s + + +def _dmat(l, a, b, c, det): + D = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + for n in range(-l, l + 1): + v = np.exp(1j * n * a) * np.exp(1j * m * c) * _small_d(l, m, n, b) + if det < -0.5: + v *= (-1) ** l + D[m + l, n + l] = v + return D + + +def _tmat(l): + T = np.zeros((2 * l + 1, 2 * l + 1), dtype=complex) + for m in range(-l, l + 1): + T[-m + l, m + l] = (-1) ** m + return T + + +def _sqrt_inv(O): + """O^{-1/2} of a Hermitian matrix (orthogonal.f sqrtm with inv=.TRUE.: + Z diag(w^{-1/2}) Z^H). dmftproj evaluates 1/sqrt of the eigenvalue as a + *complex* sqrt (W_comp = CMPLX(W,0)), so a (numerically) negative + eigenvalue contributes i/sqrt(|w|) rather than NaN; reproduce that with a + complex power. The final result D1 @ conj(Z).T matches sqrtm exactly.""" + w, Z = np.linalg.eigh(O) + D1 = Z * (w.astype(complex) ** -0.5) # Z @ diag(w^{-1/2}) + return D1 @ np.conj(Z).T + + +# --- inputs ------------------------------------------------------------------ + +def _read_indmftpr(indmftpr): + raw = [l.split('!')[0].strip() for l in open(indmftpr)] + raw = [l for l in raw if l != ''] + nsort = int(raw[0].split()[0]) + mult = [int(x) for x in raw[1].split()][:nsort] + lmax = int(raw[2].split()[0]) + i = 3 + so = 0 + sorts = [] + for isort in range(nsort): + basis = raw[i].split()[0] + i += 1 + if basis == 'fromfile': + i += 1 + l_inc = [int(x) for x in raw[i].split()] + i += 1 + ireps = [int(x) for x in raw[i].split()] + i += 1 + correlated_ls = [l for l in range(len(l_inc)) if l_inc[l] == 2] + included_ls = [l for l in range(len(l_inc)) if l_inc[l] in (1, 2)] + if any(n > 0 for n in ireps): + i += 1 + if correlated_ls: + so = int(raw[i].split()[0]) + i += 1 + sorts.append(dict(basis=basis, correlated_ls=correlated_ls, + included_ls=included_ls)) + last = raw[-1].split() + e_bot, e_top = _to_float(last[0]), _to_float(last[1]) + proj_mode = int(last[2]) if len(last) >= 3 else 0 + return dict(nsort=nsort, mult=mult, lmax=lmax, sorts=sorts, so=so, + e_bot=e_bot, e_top=e_top, proj_mode=proj_mode) + + +def _read_dmftsym(path): + lines = open(path).read().split('\n') + nsym = int(lines[0].split()[0]) + perms = [[int(x) for x in lines[1 + i].split()] for i in range(nsym)] + starts = [i for i, l in enumerate(lines) if 'Sym. op.' in l] + ops = [] + for k, s in enumerate(starts[:nsym]): + toks = lines[s + 1].split() + a, b, g = (math.radians(float(x)) for x in toks[:3]) + iprop = int(toks[3]) + krotm = np.array([[_to_float(x) for x in lines[s + 2 + r].split()] + for r in range(3)]) + ops.append(dict(perm=perms[k], a=a, b=b, g=g, iprop=iprop, + krotm=krotm)) + return nsym, ops + + +# --- almblm parsing ---------------------------------------------------------- + +def _read_almblm(path, info): + nsort = info['nsort'] + lmax = info['lmax'] + mult = info['mult'] + nlm = (lmax + 1) ** 2 + natom = sum(mult) + + r = _Reader(path) + elecn = _to_float(r.record()[0]) + nk = int(r.record()[0]) + r.record() # nloat + eferm = _to_float(r.record()[0]) + + nLO = {} + ovl_LO_u = {} + kp = [None] * nk + + for isrt in range(1, nsort + 1): + for l in range(lmax + 1): + r.record() # u_dot_norm(l) + n = int(r.record()[0]) + nLO[(l, isrt)] = n + for ilo in range(1, n + 1): + toks = r.record() + ovl_LO_u[(ilo, l, isrt)] = _to_float(toks[0]) + for ik in range(nk): + r.skip() # "IK = .." banner + r.skip() # 3-int line + head = r.record() + nbmin, nbmax = int(head[1]), int(head[2]) + nb = nbmax - nbmin + 1 + if kp[ik] is None: + kp[ik] = dict( + nbmin=nbmin, nbmax=nbmax, eband=None, weight=None, + Alm=np.zeros((nlm, natom + 1, nb), dtype=complex), + Clm=np.zeros((1, nlm, natom + 1, nb), dtype=complex)) + eband = np.empty(nb) + weight = None + for off in range(nb): + toks = r.record() + if off == 0: + weight = _to_float(toks[0]) + eband[off] = _to_float(toks[1]) + eband = eband - eferm + if kp[ik]['eband'] is None: + kp[ik]['eband'] = eband + kp[ik]['weight'] = weight + for imu in range(1, mult[isrt - 1] + 1): + iatom = sum(mult[:isrt - 1]) + imu + r.skip() # banner + r.record() # idum + for off in range(nb): + lm = 0 + for l in range(lmax + 1): + for m in range(-l, l + 1): + alm, _blm = _read_two_complex(r) + kp[ik]['Alm'][lm, iatom, off] = alm + for ilo in range(nLO[(l, isrt)]): + clm = _read_complex(r) + kp[ik]['Clm'][ilo, lm, iatom, off] = clm + lm += 1 + + return dict(elecn=elecn, eferm=eferm, nk=nk, nlm=nlm, natom=natom, + nLO=nLO, ovl_LO_u=ovl_LO_u, kp=kp) + + +# --- band-window selection (set_projections.f, proj_mode==0) ----------------- + +def _select_window(nbmin, nbmax, eband, e1, e2): + included = False + nb_bot = nb_top = 0 + for off, ib in enumerate(range(nbmin, nbmax + 1)): + e = eband[off] + if not included and e > e1 and e <= e2: + included = True + nb_bot = ib + elif included and e > e2: + nb_top = ib - 1 + break + elif ib == nbmax and e > e1 and e <= e2: + nb_top = ib + included = True + if not included: + nb_bot = nb_top = 0 + return included, nb_bot, nb_top + + +# --- correlated / included orbital descriptors ------------------------------- + +def _build_crorbs(info): + crorbs = [] + for isort in range(1, info['nsort'] + 1): + sortinfo = info['sorts'][isort - 1] + for l in sortinfo['correlated_ls']: + for imu in range(1, info['mult'][isort - 1] + 1): + atom = sum(info['mult'][:isort - 1]) + imu + crorbs.append(dict(atom=atom, sort=isort, l=l, + basis=sortinfo['basis'], first=(imu == 1))) + return crorbs + + +def _build_orbs(info): + orbs = [] + for isort in range(1, info['nsort'] + 1): + sortinfo = info['sorts'][isort - 1] + for l in sortinfo['included_ls']: + for imu in range(1, info['mult'][isort - 1] + 1): + atom = sum(info['mult'][:isort - 1]) + imu + orbs.append(dict(atom=atom, sort=isort, l=l)) + return orbs + + +# --- Rloc spinor representation (set_rotloc.f / setsym.f) --------------------- + +def _rloc_rotrep(op, l, transmat): + """rotloc%rotrep(l)%mat, the 2(2l+1) spinor rotation in the new basis for a + non-mixing SO shell, with identity struct local rotation (rotloc_ref + Euler = 0). rotloc%rotl = blkdiag(ephase*D, conj(ephase)*D) with + D = D(R[isym])_{lm}, ephase = exp(i*phase/2); rotrep = S rotl S^H, + S = blkdiag(transmat, transmat). Returns (rotrep, timeinv).""" + a, b, g, iprop = op['a'], op['b'], op['g'], op['iprop'] + 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) + D = _dmat(l, a, b, g, float(iprop)) + if timeinv: + D = _tmat(l) @ np.conj(D) # setsym.f:320-326 orbital time reversal + ephase = np.exp(1j * phase / 2) + 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) + return rotrep, timeinv + + +# --- ctqmcout writer --------------------------------------------------------- + +def _fmt(x): + """One list-directed real, gfortran-style (leading sign space, ~17 sig).""" + return ' %.16E' % float(x) + + +def _w(f, arr): + f.write(''.join(_fmt(x) for x in arr) + '\n') + + +def _fmt_scalar(x): + x = float(x) + return '%.16f' % x if abs(x) < 1e5 else '%.16E' % x + + +def write_ctqmcout(case): + """Read .almblm{up,dn}, .indmftpr, .struct, + .dmftsym and write .ctqmcout in the dmftproj format.""" + info = _read_indmftpr(case + '.indmftpr') + nsym, ops = _read_dmftsym(case + '.dmftsym') + + up, dn = case + '.almblmup', case + '.almblmdn' + if os.path.exists(up) and os.path.exists(dn): + spin_files = [up, dn] + else: + spin_files = [case + '.almblm'] + ifSP = len(spin_files) == 2 + ifSO = bool(info['so']) + ns = 2 if ifSP else 1 + + spins = [_read_almblm(p, info) for p in spin_files] + nk = spins[0]['nk'] + elecn = spins[0]['elecn'] + + crorbs = _build_crorbs(info) + if any(cr['basis'] == 'fromfile' for cr in crorbs): + raise NotImplementedError( + 'ctqmcout for fromfile/mixing correlated bases is not yet covered ' + 'by a test fixture; cubic and complex bases are supported') + orbs = _build_orbs(info) + ncrorb = len(crorbs) + norb = len(orbs) + + # window in [e_bot, e_top] + windows = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + windows.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + info['e_bot'], info['e_top'])) + + # window below e_bot (for qbbot) + win_below = [] + for ik in range(nk): + kp = spins[0]['kp'][ik] + win_below.append(_select_window(kp['nbmin'], kp['nbmax'], kp['eband'], + -1e6, info['e_bot'])) + + # qbbot: point integration over bands below e_bot, is=1 only under SO + qbbot = 0.0 + for ispin in range(ns): + for ik in range(nk): + incl, nb_bot, nb_top = win_below[ik] + if incl: + qbbot += (nb_top - nb_bot + 1) * spins[ispin]['kp'][ik]['weight'] + if ifSO: + break + + transmats = {(cr['l'], cr['sort']): _reptrans(cr['basis'], cr['l']) + for cr in crorbs} + + # rotloc Euler angles per crorb: the symmetry op mapping the representative + # atom of the sort onto this atom (set_rotloc.f). With identity struct + # local rotation, rotloc%(a,b,g,iprop) are that op's Euler angles, and + # 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 ---- + # mat_rep[(icr, ik, is)] -> (2l+1, nbsel) + mat_rep = {} + for icr, cr in enumerate(crorbs): + l = cr['l'] + atom = cr['atom'] + sort = cr['sort'] + transmat = transmats[(l, sort)] + op = rotloc_op[icr] + rot = _dmat(l, op['a'], op['b'], op['g'], float(op['iprop'])) + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + kp0 = spins[0]['kp'][ik] + off_bot = nb_bot - kp0['nbmin'] + off_top = nb_top - kp0['nbmin'] + for ispin in range(ns): + sp = spins[ispin] + kp = sp['kp'][ik] + nlo = sp['nLO'][(l, sort)] + nbsel = off_top - off_bot + 1 + P = np.zeros((2 * l + 1, nbsel), dtype=complex) + for mi, m in enumerate(range(-l, l + 1)): + lm = l * l + (m + l) # 0-based packed index + for j, off in enumerate(range(off_bot, off_top + 1)): + val = kp['Alm'][lm, atom, off] + for ilo in range(nlo): + val += kp['Clm'][ilo, lm, atom, off] * \ + sp['ovl_LO_u'][(ilo + 1, l, sort)] + P[mi, j] = val + # rot_projectmat (local rotation) then the basis transform + P = transmat @ (rot @ P) + mat_rep[(icr, ik, ispin)] = P + + # Loewdin: per k stack all crorb rows (is=1 block then is=2 block per crorb) + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + if not incl: + continue + blocks = [] + layout = [] # (icr, is, nrows) + for icr, cr in enumerate(crorbs): + l = cr['l'] + for ispin in range(ns): + blocks.append(mat_rep[(icr, ik, ispin)]) + layout.append((icr, ispin, 2 * l + 1)) + D = np.vstack(blocks) # ndim x nbnd + O = D @ np.conj(D.T) + S = _sqrt_inv(O) + D_orth = S @ D + row = 0 + for icr, ispin, nrows in layout: + mat_rep[(icr, ik, ispin)] = D_orth[row:row + nrows, :] + row += nrows + + # ---- Rloc rotrep per crorb ---- + rloc_blocks = [] + for cr in crorbs: + l = cr['l'] + transmat = transmats[(l, cr['sort'])] + iref = sum(info['mult'][:cr['sort'] - 1]) + 1 + op = next(o for o in ops if o['perm'][iref - 1] == cr['atom']) + rloc_blocks.append(_rloc_rotrep(op, l, transmat)) + + # ---- write ---- + with open(case + '.ctqmcout', 'w') as f: + f.write('13.605698\n') + f.write('%6d\n' % nk) + f.write('%6d\n' % (1 if ifSP else 0)) + f.write('%6d\n' % (1 if ifSO else 0)) + f.write(' %s\n' % _fmt_scalar(qbbot)) + f.write(' %s\n' % _fmt_scalar(elecn)) + + f.write('%6d\n' % norb) + for o in orbs: + dim = 2 * (2 * o['l'] + 1) if ifSO else 2 * o['l'] + 1 + f.write('%6d %6d %6d %6d \n' % (o['atom'], o['sort'], o['l'], dim)) + + f.write('%6d\n' % ncrorb) + for cr in crorbs: + l = cr['l'] + size = 2 * (2 * l + 1) if ifSO else 2 * l + 1 + f.write('%6d %6d %6d %6d %6d %6d \n' % + (cr['atom'], cr['sort'], l, size, 1, 1)) + + # Rloc block per crorb (non-mixing SP+SO whole shell) + for rotrep, timeinv in rloc_blocks: + for m in range(rotrep.shape[0]): + _w(f, rotrep[m, :].real) + for m in range(rotrep.shape[0]): + _w(f, rotrep[m, :].imag) + f.write('%6d\n' % (1 if timeinv else 0)) + + # complex-harmonics -> basis transform block (crorb%first only) + for cr in crorbs: + if not cr['first']: + continue + l = cr['l'] + transmat = transmats[(l, cr['sort'])] + d = 2 * l + 1 + spinrot = np.zeros((2 * d, 2 * d), dtype=complex) + spinrot[:d, :d] = transmat + spinrot[d:, d:] = transmat + f.write('%6d %6d \n' % (1, 2 * d)) + for m in range(2 * d): + _w(f, spinrot[m, :].real) + for m in range(2 * d): + _w(f, spinrot[m, :].imag) + + # number of bands per k (skip is=2 under SO) + for ispin in range(ns): + if ifSP and ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + f.write('%6d\n' % abs(nb_top - nb_bot + 1)) + + # projector block: DO ik, DO icrorb (non-mixing SO whole-shell) + for ik in range(nk): + for icr, cr in enumerate(crorbs): + l = cr['l'] + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + _w(f, P[mi, :].real) + for ispin in range(ns): + P = mat_rep[(icr, ik, ispin)] + for mi in range(2 * l + 1): + _w(f, P[mi, :].imag) + + # k-weights + for ik in range(nk): + f.write(' %s\n' % _fmt_scalar(spins[0]['kp'][ik]['weight'])) + + # H(k) eigenvalues (skip is=2 under SO) + for ispin in range(ns): + if ifSP and ifSO and ispin == 1: + continue + for ik in range(nk): + incl, nb_bot, nb_top = windows[ik] + kp = spins[ispin]['kp'][ik] + for ib in range(nb_bot, nb_top + 1): + f.write(' %s\n' % _fmt_scalar(kp['eband'][ib - kp['nbmin']])) diff --git a/test/python/wien2k/CMakeLists.txt b/test/python/wien2k/CMakeLists.txt index 1385242..c651c72 100644 --- a/test/python/wien2k/CMakeLists.txt +++ b/test/python/wien2k/CMakeLists.txt @@ -46,11 +46,20 @@ set_property(TEST Py_wien2k_symqmc_mixing 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. -# Reuses the committed CaOs2.oubwin{up,dn} references; adds the truncated almblm -# inputs (header + first-sort band block, ~5 kB each) the selection reads. -file(COPY CaOs2.almblmup CaOs2.almblmdn DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +# Reuses the committed CaOs2.oubwin{up,dn} references and the gzipped CaOs2 +# almblm inputs (shared with the ctqmcout test). +file(COPY CaOs2.almblmup.gz CaOs2.almblmdn.gz DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) add_test(NAME Py_wien2k_oubwin_python COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_oubwin_python.py WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) set_property(TEST Py_wien2k_oubwin_python APPEND PROPERTY ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) + +# Pure-Python case.ctqmcout correlated-shell projector generator vs the dmftproj +# Fortran output. Reuses CaOs2.ctqmcout / indmftpr / struct / dmftsym and the +# gzipped almblm; floats compared at 1e-6 (dmftproj single-precision floor). +add_test(NAME Py_wien2k_ctqmcout_python + COMMAND ${TRIQS_PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/wien2k_ctqmcout_python.py + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) +set_property(TEST Py_wien2k_ctqmcout_python APPEND PROPERTY ENVIRONMENT + PYTHONPATH=${PROJECT_BINARY_DIR}/python:$ENV{PYTHONPATH} ${SANITIZER_RT_PRELOAD}) diff --git a/test/python/wien2k/CaOs2.almblmdn b/test/python/wien2k/CaOs2.almblmdn deleted file mode 100644 index c123dc5..0000000 --- a/test/python/wien2k/CaOs2.almblmdn +++ /dev/null @@ -1,120 +0,0 @@ - 65.9999999999000 - 1 - 3 - 0.652900122465311 - 4.580826538128749E-002 - 1 - 0.291129952525005 -0.192673733463551 - 0.296506201594592 - 1 - 0.576909222153695 0.442291231651807 - 9.383683280012439E-002 - 0 - 4.414705076471807E-003 - 0 - IK = 1 jatom= 1 - 391 92 1 - 1 1 92 - 1.00000000000000 -3.22056014343655 - 1.00000000000000 -3.21461811001121 - 1.00000000000000 -3.20923859624437 - 1.00000000000000 -3.20329567607539 - 1.00000000000000 -2.88017488464145 - 1.00000000000000 -2.87982724156708 - 1.00000000000000 -2.87959375545391 - 1.00000000000000 -2.87923434784543 - 1.00000000000000 -2.87874570634521 - 1.00000000000000 -2.87863164877396 - 1.00000000000000 -2.87857086935103 - 1.00000000000000 -2.87819960621795 - 1.00000000000000 -2.87581635861086 - 1.00000000000000 -2.87566233853908 - 1.00000000000000 -2.87518920177259 - 1.00000000000000 -2.87514478212652 - 1.00000000000000 -2.67534239892586 - 1.00000000000000 -2.67488944653131 - 1.00000000000000 -2.67360463788332 - 1.00000000000000 -2.67320408277393 - 1.00000000000000 -2.67314971219148 - 1.00000000000000 -2.67311757700548 - 1.00000000000000 -2.67288602767347 - 1.00000000000000 -2.67286801422143 - 1.00000000000000 -2.67264620389985 - 1.00000000000000 -2.67249102814415 - 1.00000000000000 -2.67035533452816 - 1.00000000000000 -2.67031314980662 - 1.00000000000000 -2.66921415575644 - 1.00000000000000 -2.66887544870739 - 1.00000000000000 -2.66780705408376 - 1.00000000000000 -2.66765986562395 - 1.00000000000000 -2.44299374928113 - 1.00000000000000 -2.43426468040143 - 1.00000000000000 -2.43097928431342 - 1.00000000000000 -2.42225049463072 - 1.00000000000000 -2.42118669930322 - 1.00000000000000 -2.41239084306900 - 1.00000000000000 -2.40763407939665 - 1.00000000000000 -2.39885659106941 - 1.00000000000000 -2.21435965117213 - 1.00000000000000 -2.21282426067862 - 1.00000000000000 -0.854563982242140 - 1.00000000000000 -0.854128628470620 - 1.00000000000000 -0.828069969330602 - 1.00000000000000 -0.827589665926083 - 1.00000000000000 -0.826853408823867 - 1.00000000000000 -0.826466495582154 - 1.00000000000000 0.170136891056207 - 1.00000000000000 0.187688586353930 - 1.00000000000000 0.365639030027639 - 1.00000000000000 0.366354232101503 - 1.00000000000000 0.388306651259108 - 1.00000000000000 0.392177730952558 - 1.00000000000000 0.440123333257828 - 1.00000000000000 0.445647914935332 - 1.00000000000000 0.456228714168976 - 1.00000000000000 0.474050343790756 - 1.00000000000000 0.499840018089393 - 1.00000000000000 0.505702836123879 - 1.00000000000000 0.590212638912709 - 1.00000000000000 0.596108423307904 - 1.00000000000000 0.605960267184670 - 1.00000000000000 0.629169067489843 - 1.00000000000000 0.646971209176368 - 1.00000000000000 0.652900122465311 - 0.000000000000000E+000 0.722947919361931 - 0.000000000000000E+000 0.723016469783698 - 0.000000000000000E+000 0.753171127004679 - 0.000000000000000E+000 0.756694891508889 - 0.000000000000000E+000 0.798069895423337 - 0.000000000000000E+000 0.806381846577283 - 0.000000000000000E+000 0.857718544540452 - 0.000000000000000E+000 0.864990407532834 - 0.000000000000000E+000 0.866969267538417 - 0.000000000000000E+000 0.873860134466866 - 0.000000000000000E+000 1.10536621684366 - 0.000000000000000E+000 1.13380762504908 - 0.000000000000000E+000 1.13409196038627 - 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zl{Zjt1XI<5y6iF}1qw9goe!+kjg(N__CH2&;@Y}%*Sgrn>m0j?sNP!!+q!jBz}r@r z$1IqUC-&^6ROTokTYKp7(^WlWUfyTd?%ro>r=J|uhE;!t$LJY#yo@wXjCMTsU;7N_ zk4+15)|-;0Biim3>at#Xf=FhdLFPW@r_yM#jS1AdQ&i=Wm1y zBfkmfl()?In9A%f=YRkv)C%Q;$49Rn)^n){R8{ z?9E*sN#D1$h!P93ambn77|`ZnVTR*G6ZVzq6@n{qGoHA)I*!4r&InEpi{AS8ihS`l znk_A%yKiys@_bj!+zUqKJ%92<7pgrl1_voeVGlT8GD|5fyng%BgusMbm8 literal 0 HcmV?d00001 diff --git a/test/python/wien2k/wien2k_ctqmcout_python.py b/test/python/wien2k/wien2k_ctqmcout_python.py new file mode 100644 index 0000000..5ee017d --- /dev/null +++ b/test/python/wien2k/wien2k_ctqmcout_python.py @@ -0,0 +1,65 @@ +################################################################################ +# TRIQS: a Toolbox for Research in Interacting Quantum Systems +# (GPL-3.0-or-later) +################################################################################ + +# Verify the pure-Python case.ctqmcout generator (triqs_dftkit.wien2k.ctqmcout) +# reproduces the dmftproj Fortran correlated-shell projectors: regenerate +# case.ctqmcout from case.almblm{up,dn} + case.indmftpr + case.struct + +# case.dmftsym and compare to the committed dmftproj reference. +# +# CaOs2 is spin-orbit + spin-polarized, cubic, two equivalent correlated d atoms. +# Integer fields must match exactly; floats are compared at 1e-6: dmftproj stores +# the cubic basis transform through a single-precision CMPLX cast, so its +# projectors carry ~1e-7 noise that the double-precision generator reproduces to +# the same floor (cf. the symqmc mixing test). + +import gzip +import os +import shutil +import tempfile + +from triqs_dftkit.wien2k import ctqmcout + +HERE = os.path.dirname(os.path.abspath(__file__)) + + +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() + ref = open(ref_path).read().split() + assert len(got) == len(ref), (len(got), len(ref)) + max_int, max_float = 0, 0.0 + for a, b in zip(got, ref): + ia, ib = a.lstrip('-').isdigit(), b.lstrip('-').isdigit() + if ia and ib: + max_int = max(max_int, abs(int(a) - int(b))) + else: + max_float = max(max_float, abs(float(a) - float(b))) + assert max_int == 0, f'integer field differs (max {max_int})' + assert max_float < 1e-6, f'float field differs (max {max_float:.2e})' + + +def _check(case): + tmp = tempfile.mkdtemp() + try: + for ext in ('indmftpr', 'struct', 'dmftsym'): + shutil.copy(os.path.join(HERE, f'{case}.{ext}'), + os.path.join(tmp, f'{case}.{ext}')) + for ext in ('almblmup', 'almblmdn'): + _gunzip(os.path.join(HERE, f'{case}.{ext}.gz'), + os.path.join(tmp, f'{case}.{ext}')) + ctqmcout.write_ctqmcout(os.path.join(tmp, case)) + _compare(os.path.join(tmp, f'{case}.ctqmcout'), + os.path.join(HERE, f'{case}.ctqmcout')) + finally: + shutil.rmtree(tmp) + + +_check('CaOs2') + +print('wien2k_ctqmcout_python: ok') diff --git a/test/python/wien2k/wien2k_oubwin_python.py b/test/python/wien2k/wien2k_oubwin_python.py index 3d3c339..bb80d2b 100644 --- a/test/python/wien2k/wien2k_oubwin_python.py +++ b/test/python/wien2k/wien2k_oubwin_python.py @@ -8,10 +8,11 @@ # from case.almblm{up,dn} + case.indmftpr and compare byte for byte to the # committed dmftproj references (the same files the SOC converter test consumes). # -# CaOs2 is spin-orbit + spin-polarized; the almblm fixtures are truncated to the -# header and first-sort band block the window selection reads (the projector -# payload that follows is not needed for oubwin). +# CaOs2 is spin-orbit + spin-polarized. The almblm fixtures are gzipped to keep +# the tree small (they are shared with the ctqmcout test, which needs the full +# projector payload). +import gzip import os import shutil import tempfile @@ -21,12 +22,19 @@ HERE = os.path.dirname(os.path.abspath(__file__)) +def _gunzip(src, dst): + with gzip.open(src, 'rb') as fi, open(dst, 'wb') as fo: + shutil.copyfileobj(fi, fo) + + def _check(case): tmp = tempfile.mkdtemp() try: - for ext in ('almblmup', 'almblmdn', 'indmftpr'): - shutil.copy(os.path.join(HERE, f'{case}.{ext}'), - os.path.join(tmp, f'{case}.{ext}')) + shutil.copy(os.path.join(HERE, f'{case}.indmftpr'), + os.path.join(tmp, f'{case}.indmftpr')) + for ext in ('almblmup', 'almblmdn'): + _gunzip(os.path.join(HERE, f'{case}.{ext}.gz'), + os.path.join(tmp, f'{case}.{ext}')) oubwin.write_oubwin(os.path.join(tmp, case)) for ext in ('oubwinup', 'oubwindn'): got = open(os.path.join(tmp, f'{case}.{ext}')).read()