diff --git a/optados/test-suite/tests/testopt_photo_mpi_qemat/benchmark.out.default.inp=C2.odi b/optados/test-suite/tests/testopt_photo_mpi_qemat/benchmark.out.default.inp=C2.odi index ce073bd8..e8b8e280 100644 --- a/optados/test-suite/tests/testopt_photo_mpi_qemat/benchmark.out.default.inp=C2.odi +++ b/optados/test-suite/tests/testopt_photo_mpi_qemat/benchmark.out.default.inp=C2.odi @@ -1,26 +1,26 @@ - ## OptaDOS Photoemission: Printing QE Matrix on 19 Jul 2023 at 11:30:29 + ## OptaDOS Photoemission: Printing QE Matrix on 20 Jul 2023 at 04:25:44 ## Seedname: C2 ## Photoemission Model: 1step ## Photon Energy: 5.000 ## Find band energies and fractional k-point coordinates in: C2.bands ## (Reduced) QE Matrix where each row contains the contributions from each band ## at a certain k-point, spin, and atom - ## (Reduced) QE Matrix Shape: ( 23 11 1 2 ) + ## (Reduced) QE Matrix Shape: ( 23 1 11 2 ) 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.33495081E-076 1.22428988E-079 1.15217776E-091 2.35732024E-099 1.64364910E-115 4.87177932E-135 6.98847030E-156 8.01133794E-152 7.99783684E-152 7.95454342E-185 3.71673992E-208 3.69471804E-215 1.29145961E-231 1.00413587E-247 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.38440211E-067 5.28178993E-081 3.83671524E-083 1.01702418E-100 7.66629351E-109 2.16575282E-136 1.07466349E-147 2.24363463E-152 4.70196445E-156 3.73527754E-186 1.88857949E-202 6.49461548E-210 1.59665823E-225 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.54988977E-070 4.20113538E-085 1.11171797E-086 8.08938508E-105 2.50796395E-112 1.88132041E-140 1.86772698E-150 1.27372504E-153 1.86772398E-168 4.02863778E-190 7.76728847E-195 1.35904318E-205 2.20485312E-230 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 6.13933528E-077 6.33248470E-092 3.14516870E-093 1.21988555E-111 8.58820269E-119 3.40660502E-147 4.45149386E-152 1.60242078E-158 9.73357147E-180 3.13521135E-187 8.37159158E-197 1.01031160E-211 3.62233250E-240 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.33495081E-076 1.22428988E-079 1.15217776E-091 2.35732024E-099 1.64364910E-115 4.87177932E-135 6.98847030E-156 8.01133794E-152 7.99783684E-152 7.95454342E-185 3.71673992E-208 3.69471804E-215 1.29145961E-231 1.00413587E-247 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.38440211E-067 5.28178993E-081 3.83671524E-083 1.01702418E-100 7.66629351E-109 2.16575282E-136 1.07466349E-147 2.24363463E-152 4.70196445E-156 3.73527754E-186 1.88857949E-202 6.49461548E-210 1.59665823E-225 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.54988977E-070 4.20113538E-085 1.11171797E-086 8.08938508E-105 2.50796395E-112 1.88132041E-140 1.86772698E-150 1.27372504E-153 1.86772398E-168 4.02863778E-190 7.76728847E-195 1.35904318E-205 2.20485312E-230 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 - 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 6.13933528E-077 6.33248470E-092 3.14516870E-093 1.21988555E-111 8.58820269E-119 3.40660502E-147 4.45149386E-152 1.60242078E-158 9.73357147E-180 3.13521135E-187 8.37159158E-197 1.01031160E-211 3.62233250E-240 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 2.33495081E-076 1.22428988E-079 1.15217776E-091 2.35732024E-099 1.64364910E-115 4.87177932E-135 6.98847030E-156 8.01133794E-152 7.99783684E-152 7.95454342E-185 3.71673992E-208 3.69471804E-215 1.29145961E-231 1.00413587E-247 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 4.38440211E-067 5.28178993E-081 3.83671524E-083 1.01702418E-100 7.66629351E-109 2.16575282E-136 1.07466349E-147 2.24363463E-152 4.70196445E-156 3.73527754E-186 1.88857949E-202 6.49461548E-210 1.59665823E-225 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 1.54988977E-070 4.20113538E-085 1.11171797E-086 8.08938508E-105 2.50796395E-112 1.88132041E-140 1.86772698E-150 1.27372504E-153 1.86772398E-168 4.02863778E-190 7.76728847E-195 1.35904318E-205 2.20485312E-230 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 + 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 6.13933528E-077 6.33248470E-092 3.14516870E-093 1.21988555E-111 8.58820269E-119 3.40660502E-147 4.45149386E-152 1.60242078E-158 9.73357147E-180 3.13521135E-187 8.37159158E-197 1.01031160E-211 3.62233250E-240 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000 diff --git a/optados/test-suite/tests/userconfig b/optados/test-suite/tests/userconfig index 9e94c709..2a54f294 100644 --- a/optados/test-suite/tests/userconfig +++ b/optados/test-suite/tests/userconfig @@ -48,7 +48,7 @@ tolerance = (1.0e-3, 5.0e-3, 'fermi_lb'),(2.0e-69,1.0e-3,'qe_bulk'),(2.9e-69,1.0 [OPTADOS_MPI_PHOTO_QEMAT_OK] exe = ../../optados.mpi extract_fn = tools parsers.parse_photo_qemat.parse -tolerance = (1.0e-3, 5.0e-3, 'band_energies') +tolerance = (5.0e-3, 'matrix') [OPTADOS_MPI_PHOTO_ODO_FAIL] exe = ../../optados.mpi diff --git a/optados/test-suite/tools/parsers/parse_photo_qemat.py b/optados/test-suite/tools/parsers/parse_photo_qemat.py index 997f52a6..00ae17d8 100644 --- a/optados/test-suite/tools/parsers/parse_photo_qemat.py +++ b/optados/test-suite/tools/parsers/parse_photo_qemat.py @@ -9,9 +9,6 @@ from . import show_output -band_energies = re.compile(" ## Spin comp:") -kpoints = re.compile(" ## K-point: \( ([0-9]*\.[0-9]+(\s+[0-9]*\.[0-9]+)+)\)") - def parse(fname): """ Open the file, parses it and return the values @@ -26,14 +23,8 @@ def parse(fname): lines = f.readlines() for lno, l in enumerate(lines): - - match = band_energies.search(l) - if match: - retdict["band_energies"].append([float(a) for a in lines[lno+1].split()]) - continue - match = kpoints.search(l) - if match: - retdict["kpoints"].append([float(a) for a in match.groups()[0].split()]) + if '##' not in l: + retdict["matrix"].append([float(a) for a in l.split()]) continue ###############################################################