orca rule

.gitignore

@@ -2,4 +2,5 @@ __pycache__/
 .vscode/
 build/
 dist/
-*.egg-info/
+*.egg-info/
+.idea/

molextract/rules/orca/general.py

@@ -0,0 +1,70 @@
+import re
+from molextract.rule import Rule
+
+
+class ORCADipoleMoment(Rule):
+    """
+    Parses every "DIPOLE MOMENT" block in an ORCA .out/.log file.
+
+    A block with no "State:" line is the ground state (state=0).
+    A block with "State: N" is that excited state.
+    """
+    _HEADER_RE = re.compile(r"DIPOLE MOMENT")
+    _STATE_RE = re.compile(r"State\s*:\s*(\d+)")
+    _VECTOR_RE = re.compile(
+        r"Total Dipole Moment\s*:\s*([-\d.]+)\s+([-\d.]+)\s+([-\d.]+)")
+    _MAGNITUDE_RE = re.compile(r"Magnitude \(Debye\)\s*:\s*([-\d.]+)")
+
+    def __init__(self):
+        super().__init__(start_tag=r".*",
+                         end_tag=r"ORCA TERMINATED NORMALLY",
+                         check_only_beginning=False)
+        self._results = []
+
+    def process_lines(self, start_line):
+        state = 0
+        magnitude = None
+        x = y = z = None
+        in_block = False
+
+        for line in self:
+            # Find the dipole moment block
+            if self._HEADER_RE.search(line):
+                in_block = True
+                magnitude = None
+                x = y = z = None
+                state = 0
+                continue
+
+            if not in_block:
+                continue
+
+            # Get the state value
+            state_match = self._STATE_RE.search(line)
+            if state_match:
+                state = int(state_match.group(1))
+                continue
+
+            # Get the x,y,z total dipole moment vector (in a.u.)
+            vector_match = self._VECTOR_RE.search(line)
+            if vector_match:
+                x, y, z = (float(v) for v in vector_match.groups())
+                continue
+
+            # Get the magnitude in Debye
+            mag_match = self._MAGNITUDE_RE.search(line)
+            if mag_match:
+                magnitude = float(mag_match.group(1))
+                self._results.append({
+                    "state": state,
+                    "total": magnitude,
+                    "x": x,
+                    "y": y,
+                    "z": z,
+                })
+                in_block = False
+
+    def reset(self):
+        tmp = self._results.copy()
+        self._results.clear()
+        return tmp

test/orca_rules_test.py

@@ -0,0 +1,69 @@
+from molextract.rules.orca import general
+from molextract.parser import Parser
+
+ORCA_LOG = """**************
+
+-------------
+DIPOLE MOMENT
+-------------
+
+Method             : SCF
+Type of density    : Electron Density
+Multiplicity       :   1
+Irrep              :   0
+Energy             :  -153.9592467839026426 Eh
+Relativity type    :
+Basis              : AO
+                                X                 Y                 Z
+Electronic contribution:      3.030774285       0.000000001       1.409400234
+Nuclear contribution   :     -4.096753110       0.000000000      -1.551790077
+                        -----------------------------------------
+Total Dipole Moment    :     -1.065978825       0.000000001      -0.142389843
+                        -----------------------------------------
+Magnitude (a.u.)       :      1.075446755
+Magnitude (Debye)      :      2.733568410
+
+
+-------------
+DIPOLE MOMENT
+-------------
+
+Method             : TD-DFT/RPA
+Type of density    : Electron Density
+Level              : Relaxed density
+State              :   1
+Multiplicity       :   1
+Irrep              :   0
+Energy             :     0.0000000000000000 Eh
+Relativity type    :
+Basis              : AO
+                                X                 Y                 Z
+Electronic contribution:      3.386122984      -0.000000001       1.463710336
+Nuclear contribution   :     -4.096753110       0.000000000      -1.551790077
+                        -----------------------------------------
+Total Dipole Moment    :     -0.710630126      -0.000000001      -0.088079741
+                        -----------------------------------------
+Magnitude (a.u.)       :      0.716067886
+Magnitude (Debye)      :      1.820099920
+
+ORCA TERMINATED NORMALLY
+"""
+
+
+def test_dipole_moment():
+    parser = Parser(general.ORCADipoleMoment())
+    data = parser.feed(ORCA_LOG)
+
+    ground_state = data[0]
+    assert ground_state['state'] == 0
+    assert ground_state['total'] == 2.733568410
+    assert ground_state['x'] == -1.065978825
+    assert ground_state['y'] == 0.000000001
+    assert ground_state['z'] == -0.142389843
+
+    excited_state = data[1]
+    assert excited_state['state'] == 1
+    assert excited_state['total'] == 1.820099920
+    assert excited_state['x'] == -0.710630126
+    assert excited_state['y'] == -0.000000001
+    assert excited_state['z'] == -0.088079741