Add documentation for CFOUR calculator.

greghjones · Feb 16, 2024 · f0cebf2 · f0cebf2
1 parent b37d20e
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diff --git a/docs/calculators.rst b/docs/calculators.rst
@@ -219,6 +219,13 @@ OpenBabel
     :undoc-members:
     :show-inheritance:
 
+CFOUR
+-------
+.. automodule:: pysisyphus.calculators.CFOUR
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 
 
 Meta (wrapping) Calculators

diff --git a/pysisyphus/calculators/CFOUR.py b/pysisyphus/calculators/CFOUR.py
@@ -17,6 +17,20 @@ def __init__(
             initden_file=None,
             **kwargs,
     ):
+        """CFOUR calculator.
+
+        Wrapper handling CFOUR ground state energy and gradient calculations.
+        Memory must be specified as a CFOUR keyword (not checked).
+
+        Parameters
+        ----------
+        cfour_input : dict
+            CFOUR keywords and values. Note: "on" must be encapsulated in quotes to avoid being translated to True by YAML.
+        keep_molden : bool, optional
+            Whether or not to keep ground state SCF orbitals for each geometry step.
+        initden_file: str, optional
+            Path to an input initden file for use as a guess SCF density.
+        """
         super().__init__(**kwargs)
 
         self.cfour_input = cfour_input