From 8a4e86d66bcc9e1cea8137239b812b9a718b5dbe Mon Sep 17 00:00:00 2001 From: Evan Walter Clark Spotte-Smith Date: Tue, 5 Dec 2023 12:06:58 -0500 Subject: [PATCH] Add multipole parsing for Q-Chem IO (#3490) * First attempt at multipole moment parsing * Multipole parsing appears to work * Minor docstring change * Linting * Requested changes * more refactor --------- Co-authored-by: Janosh Riebesell --- pymatgen/io/qchem/outputs.py | 78 +++++++++++++++++++++++++++++++++- tests/io/qchem/multi_job.json | 2 +- tests/io/qchem/single_job.json | 2 +- tests/io/qchem/test_outputs.py | 22 ++++++++++ 4 files changed, 101 insertions(+), 3 deletions(-) diff --git a/pymatgen/io/qchem/outputs.py b/pymatgen/io/qchem/outputs.py index 301835fbb5e..aebb0dc13b2 100644 --- a/pymatgen/io/qchem/outputs.py +++ b/pymatgen/io/qchem/outputs.py @@ -948,9 +948,10 @@ def _read_SCF(self): def _read_charges_and_dipoles(self): """ Parses Mulliken/ESP/RESP charges. - Parses associated dipoles. + Parses associated dipole/multipole moments. Also parses spins given an unrestricted SCF. """ + self.data["dipoles"] = {} temp_dipole_total = read_pattern( self.text, {"key": r"X\s*[\d\-\.]+\s*Y\s*[\d\-\.]+\s*Z\s*[\d\-\.]+\s*Tot\s*([\d\-\.]+)"} @@ -976,6 +977,81 @@ def _read_charges_and_dipoles(self): dipole[ii][jj] = temp_dipole[ii][jj] self.data["dipoles"]["dipole"] = dipole + self.data["multipoles"] = dict() + + quad_mom_pat = ( + r"\s*Quadrupole Moments \(Debye\-Ang\)\s+XX\s+([\-\.0-9]+)\s+XY\s+([\-\.0-9]+)\s+YY" + r"\s+([\-\.0-9]+)\s+XZ\s+([\-\.0-9]+)\s+YZ\s+([\-\.0-9]+)\s+ZZ\s+([\-\.0-9]+)" + ) + temp_quadrupole_moment = read_pattern(self.text, {"key": quad_mom_pat}).get("key") + if temp_quadrupole_moment is not None: + keys = ("XX", "XY", "YY", "XZ", "YZ", "ZZ") + if len(temp_quadrupole_moment) == 1: + self.data["multipoles"]["quadrupole"] = { + key: float(temp_quadrupole_moment[0][idx]) for idx, key in enumerate(keys) + } + else: + self.data["multipoles"]["quadrupole"] = list() + for qpole in temp_quadrupole_moment: + self.data["multipoles"]["quadrupole"].append( + {key: float(qpole[idx]) for idx, key in enumerate(keys)} + ) + + octo_mom_pat = ( + r"\s*Octopole Moments \(Debye\-Ang\^2\)\s+XXX\s+([\-\.0-9]+)\s+XXY\s+([\-\.0-9]+)" + r"\s+XYY\s+([\-\.0-9]+)\s+YYY\s+([\-\.0-9]+)\s+XXZ\s+([\-\.0-9]+)\s+XYZ\s+([\-\.0-9]+)" + r"\s+YYZ\s+([\-\.0-9]+)\s+XZZ\s+([\-\.0-9]+)\s+YZZ\s+([\-\.0-9]+)\s+ZZZ\s+([\-\.0-9]+)" + ) + temp_octopole_moment = read_pattern(self.text, {"key": octo_mom_pat}).get("key") + if temp_octopole_moment is not None: + keys = ("XXX", "XXY", "XYY", "YYY", "XXZ", "XYZ", "YYZ", "XZZ", "YZZ", "ZZZ") + if len(temp_octopole_moment) == 1: + self.data["multipoles"]["octopole"] = { + key: float(temp_octopole_moment[0][idx]) for idx, key in enumerate(keys) + } + else: + self.data["multipoles"]["octopole"] = list() + for opole in temp_octopole_moment: + self.data["multipoles"]["octopole"].append({key: float(opole[idx]) for idx, key in enumerate(keys)}) + + hexadeca_mom_pat = ( + r"\s*Hexadecapole Moments \(Debye\-Ang\^3\)\s+XXXX\s+([\-\.0-9]+)\s+XXXY\s+([\-\.0-9]+)" + r"\s+XXYY\s+([\-\.0-9]+)\s+XYYY\s+([\-\.0-9]+)\s+YYYY\s+([\-\.0-9]+)\s+XXXZ\s+([\-\.0-9]+)" + r"\s+XXYZ\s+([\-\.0-9]+)\s+XYYZ\s+([\-\.0-9]+)\s+YYYZ\s+([\-\.0-9]+)\s+XXZZ\s+([\-\.0-9]+)" + r"\s+XYZZ\s+([\-\.0-9]+)\s+YYZZ\s+([\-\.0-9]+)\s+XZZZ\s+([\-\.0-9]+)\s+YZZZ\s+([\-\.0-9]+)" + r"\s+ZZZZ\s+([\-\.0-9]+)" + ) + temp_hexadecapole_moment = read_pattern(self.text, {"key": hexadeca_mom_pat}).get("key") + if temp_hexadecapole_moment is not None: + keys = ( + "XXXX", + "XXXY", + "XXYY", + "XYYY", + "YYYY", + "XXXZ", + "XXYZ", + "XYYZ", + "YYYZ", + "XXZZ", + "XYZZ", + "YYZZ", + "XZZZ", + "YZZZ", + "ZZZZ", + ) + + if len(temp_hexadecapole_moment) == 1: + self.data["multipoles"]["hexadecapole"] = { + key: float(temp_hexadecapole_moment[0][idx]) for idx, key in enumerate(keys) + } + else: + self.data["multipoles"]["hexadecapole"] = list() + for hpole in temp_hexadecapole_moment: + self.data["multipoles"]["hexadecapole"].append( + {key: float(hpole[idx]) for idx, key in enumerate(keys)} + ) + if self.data.get("unrestricted", []): header_pattern = ( r"\-+\s+Ground-State Mulliken Net Atomic Charges\s+Atom\s+Charge \(a\.u\.\)\s+" diff --git a/tests/io/qchem/multi_job.json b/tests/io/qchem/multi_job.json index b52629aa082..9858ca2b438 100644 --- a/tests/io/qchem/multi_job.json +++ b/tests/io/qchem/multi_job.json @@ -1 +1 @@ -{"ferrocenium_1pos.qcout": [{"errors": [], "warnings": {"inaccurate_integrated_density": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[85.0, 84.706536443826, -0.3452512426]]}, "spin_contamination": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.08030000000000004, 0.06620000000000004, 0.05720000000000003, 0.05120000000000002, 0.04849999999999999, 0.048699999999999966, 0.0494, 0.049900000000000055, 0.05059999999999998, 0.0504, 0.049799999999999955, 0.0494, 0.04920000000000002, 0.04930000000000001, 0.0494, 0.04949999999999999, 0.04959999999999998, 0.04959999999999998, 0.04949999999999999]}}, "multiple_outputs": null, "version": "4", "charge": 1, "multiplicity": 2, "point_group": "C1", "species": ["C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "C", "H", "Fe"], "initial_geometry": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[1.7878203377, 0.9586193024, 0.769854199], [1.8992593633, 1.7921476162, 1.439234791], [1.7878306067, -0.4359421292, 1.1495913536], [1.8992598662, -0.8150002234, 2.1491585611], [1.7878220526, -1.2280518214, -0.0593724228], [1.8992525694, -2.2958416248, -0.1109900645], [1.7878026773, -0.3230287508, -1.1863054622], [1.8992237372, -0.6039105626, -2.2177908676], [1.7878216174, 1.0284041209, -0.6738025586], [1.8992317557, 1.9226035276, -1.259676722], [-1.7878283827, 1.0284583667, -0.6737297503], [-1.8993282445, 1.9226935501, -1.2595265725], [-1.7878373227, -0.3229490569, -1.1862947216], [-1.8993362629, -0.6037312446, -2.217787777], [-1.7878079473, 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"solvent_data": null, "final_energy": null, "using_dft_d3": null, "cdft": null, "cdft_direct_coupling": null, "almo_msdft": null, "pod": null, "fodft": [[]], "fodft_had_eV": 0.227035, "fodft_hda_eV": 0.227035, "fodft_coupling_eV": 0.227035, "coupled_cluster": null, "optimization": null, "transition_state": null, "opt_constraint": null, "frequency_job": null, "single_point_job": null, "force_job": null, "scan_job": null, "nbo_data": null}} diff --git a/tests/io/qchem/test_outputs.py b/tests/io/qchem/test_outputs.py index fe7dff38431..fa5b154fcba 100644 --- a/tests/io/qchem/test_outputs.py +++ b/tests/io/qchem/test_outputs.py @@ -148,6 +148,7 @@ "norm_of_stepsize", "version", "dipoles", + "multipoles", "gap_info", } @@ -310,6 +311,27 @@ def test_all(self): for key in property_list: self._test_property(key, single_outs, multi_outs) + def test_multipole_parsing(self): + sp = QCOutput(f"{TEST_FILES_DIR}/molecules/new_qchem_files/nbo.qout") + + mpoles = sp.data["multipoles"] + assert len(mpoles["quadrupole"]) == 6 + assert len(mpoles["octopole"]) == 10 + assert len(mpoles["hexadecapole"]) == 15 + assert mpoles["quadrupole"]["XX"] == -51.3957 + assert mpoles["quadrupole"]["YZ"] == 3.5356 + assert mpoles["octopole"]["XYY"] == -15.0294 + assert mpoles["octopole"]["XZZ"] == -14.9756 + assert mpoles["hexadecapole"]["YYYY"] == -326.317 + assert mpoles["hexadecapole"]["XYZZ"] == 58.0584 + + opt = QCOutput(f"{TEST_FILES_DIR}/molecules/new_qchem_files/ts.out") + mpoles = opt.data["multipoles"] + + assert len(mpoles["quadrupole"]) == 5 + assert len(mpoles["octopole"]) == 5 + assert len(mpoles["hexadecapole"]) == 5 + @unittest.skipIf((openbabel is None), "OpenBabel not installed.") def test_structural_change(self): t1 = Molecule.from_file(f"{TEST_FILES_DIR}/molecules/structural_change/t1.xyz")