schema for vibrational analysis

qcschema/dev/molecule.py

@@ -16,7 +16,7 @@
             }
         },
         "geometry": {
-            "description": "(3 * nat, ) vector of XYZ coordinates of the atoms.",
+            "description": "(3 * nat, ) vector of XYZ coordinates [a0] of the atoms.",
             "type": "array",
             "items": {
                 "type": "number"

qcschema/dev/procedures/harmonicvibrations.py

@@ -0,0 +1,123 @@
+"""
+The json-schema for the harmonic vibrational analysis definition
+"""
+harmvib = {
+    "$schema": "http://json-schema.org/draft-04/schema#",
+    "name": "qc_schema_harmvib",
+    "version": "dev",
+    "description": "The MolSSI Quantum Chemistry Harmonic Vibrational Analysis Schema",
+    "type": "object",
+    "properties": {
+        "omega": {
+            "description": "(nvib, ) for each vibration, frequency of vibration [cm^-1]; +/- for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "q": {
+            "description":
+            "(nvib, 3 * nat) for each vibration, vector of XYZ displacements [a0 u^1/2] for normal mode, normalized mass-weighted.",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "items": {
+                    "type": "number",
+                }
+            }
+        },
+        "w": {
+            "description":
+            "(nvib, 3 * nat) for each vibration, vector of XYZ displacements [a0] for normal mode, un-mass-weighted.",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "items": {
+                    "type": "number",
+                }
+            }
+        },
+        "x": {
+            "description":
+            "(nvib, 3 * nat) for each vibration, vector of XYZ displacements [a0] for normal mode, normalized un-mass-weighted.",
+            "type": "array",
+            "items": {
+                "type": "array",
+                "items": {
+                    "type": "number",
+                }
+            }
+        },
+        "degeneracy": {
+            "description": "(nvib, ) for each vibration, degree of degeneracy.",
+            "type": "array",
+            "items": {
+                "type": "number"
+                "multipleOf": 1.0,
+            }
+        },
+        "TRV": {
+            "description": "(nvib, ) for each vibration, translation/rotation/vibration classification: 'TR' or 'V' or '-' for partial.",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "gamma": {
+            "description": "(nvib, ) for each vibration, irreducible representation or None if unclassifiable.",
+            "type": "array",
+            "items": {
+                "type": "string"
+            }
+        },
+        "mu": {
+            "description": "(nvib, ) for each vibration, reduced mass [u]; +/+ for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "k": {
+            "description": "(nvib, ) for each vibration, force constant [mDyne/A]; +/- for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "DQ0": {
+            "description": "(nvib, ) for each vibration, RMS deviation v=0 [a0 u^1/2]; +/0 for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "Qtp0": {
+            "description": "(nvib, ) for each vibration, turning point v=0 [a0 u^1/2]; +/0 for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "Xtp0": {
+            "description": "(nvib, ) for each vibration, turnin point v=0 [a0]; +/0 for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+            }
+        },
+        "theta_vib": {
+            "description": "(nvib, ) for each vibration, characteristic temperature [K]; +/0 for real/imaginary modes.",
+            "type": "array",
+            "items": {
+                "type": "number"
+                "multipleOf": 1.0,
+            }
+        },
+        "provenance": {
+            "type": "object",
+            "$ref": "#/definitions/provenance"
+        }
+    },
+    "required": ["omega", "q"],
+    "description": "The solved results of a Hessian calculation"
+}