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Reformulated and corrected qe_mat mpi test
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@wuppersaver
wuppersaver committed Jul 20, 2023
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12 changes: 6 additions & 6 deletions optados/test-suite/tests/testopt_photo_mpi_qemat/benchmark.out.default.inp=C2.odi
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@@ -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
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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
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2 changes: 1 addition & 1 deletion optados/test-suite/tests/userconfig
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Expand Up @@ -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
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13 changes: 2 additions & 11 deletions optados/test-suite/tools/parsers/parse_photo_qemat.py
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Expand Up @@ -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
Expand All @@ -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
###############################################################

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