add iso polarizability

QuantumPioneer · Jul 1, 2024 · d372f1b · d372f1b
1 parent f636925
commit d372f1b
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diff --git a/fastlogfileparser/gaussian/utils/postprocessing.py b/fastlogfileparser/gaussian/utils/postprocessing.py
@@ -59,6 +59,7 @@ def _mulliken(in_list):
     "mulliken_charges_summed": _mulliken,
     "dipole_au": _fortran_float_to_float,
     "aniso_polarizability_au": _fortran_float_to_float,
+    "iso_polarizability_au": _fortran_float_to_float,
     "dipole_moment_debye": lambda in_list: _str_list_to_floats(in_list[-1]),  # always choose last printing
     "homo_lumo_gap": _hl_gap,
 }
diff --git a/fastlogfileparser/gaussian/utils/regexes.py b/fastlogfileparser/gaussian/utils/regexes.py
@@ -50,6 +50,7 @@
     ),
     "charge_and_multiplicity": r" Charge = {1,2}(-?\d) Multiplicity = (\d)",
     "dipole_au": r"   Tot        (-?\d+.\d+)D([\+|-]\d+)",
+    "iso_polarizability_au": r"   iso        (-?\d+.\d+)D([\+|-]\d+)",
     "aniso_polarizability_au": r"   aniso      (-?\d+.\d+)D([\+|-]\d+)",
     "dipole_moment_debye": r"    X=\s+(-?\d+.\d+)\s+Y=\s+(-?\d+.\d+)\s+Z=\s+(-?\d+.\d+)",
     "homo_lumo_gap": (

diff --git a/test/gaussian_test.py b/test/gaussian_test.py
@@ -30,6 +30,7 @@ def test_descriptors():
     assert result_2.dipole_au == 0.158789e+01
     assert result_1.dipole_moment_debye == [-2.2032, 1.3307, -1.7344]
     assert result_2.aniso_polarizability_au == 0.112005e+03
+    assert result_2.iso_polarizability_au == 0.116915e+03
     assert result_2.homo_lumo_gap == 0.30695
     assert result_1.mulliken_charges_summed == [
         [