scine_autocas.autocas_utils.diagnostics¶
Provide diagnostics for autoCAS.
This module implements the Diagnostics class, which stores entropies and threshold values for the determination of the active space.
Classes
|
A Class to store the entropies and threshold values to evaluate diagnostics from it. |
- class scine_autocas.autocas_utils.diagnostics.Diagnostics(settings_dict=None)[source]¶
A Class to store the entropies and threshold values to evaluate diagnostics from it.
Currently there is only a check for single reference and zs1 implemented, hence the only values are thresholds which are stored.
Notes
For further information see [1] C. J. Stein and M. Reiher J. Comput. Chem. 40, 2216-2226 (2019). [2] C. J. Stein and M. Reiher J. Chem. Theory Comput. 12, 1760-1771 (2016). [3] C. J. Stein, V. von Burg and M. Reiher J. Chem. Theory Comput. 12, 3764-3773 (2016). [4] C. J. Stein and M. Reiher Chimia 71, 170-176 (2017).
Attributes
s1_entropy
(np.ndarray) the single orbital entropy matrix
s2_entropy
(np.ndarray) the two orbtial entropy tensor
mutual_information
(np.ndarray) the mutual information tensor
single_reference_threshold
(float, default = 0,14) if the largest element in s1 is smaller, the system is considered single reference
weak_correlation threshold
(float, default = 0.02) if no active space is found, orbitals with a lower single orbital entropy are remove.
- __slots__ = ('s1_entropy', 's2_entropy', 'mutual_information', 'single_reference_threshold', 'weak_correlation_threshold')¶
- __init__(settings_dict=None)[source]¶
Contruct a Diagnostics object.
If a settings_dict is provided is provided with attributes in this class, these attributes will be overwritten.
- Parameters
- settings_dictDict[str, Any], optional
a dict, usually provided by the input_handler, which stores attributes and corresponding values
See also
settings_dictInputHandler
- s1_entropy: numpy.ndarray¶
single orbital entropy
- s2_entropy: numpy.ndarray¶
two orbital entropy
- mutual_information: numpy.ndarray¶
mutual information
- single_reference_threshold: float¶
if max(s1) is lower then this threshold the system will be defined as single reference
- __doc__ = 'A Class to store the entropies and threshold values to evaluate\n diagnostics from it.\n\n Currently there is only a check for single reference and zs1 implemented, hence the\n only values are thresholds which are stored.\n\n Attributes\n ----------\n s1_entropy : np.ndarray\n the single orbital entropy matrix\n s2_entropy : np.ndarray\n the two orbtial entropy tensor\n mutual_information : np.ndarray\n the mutual information tensor\n single_reference_threshold : float, default = 0,14\n if the largest element in s1 is smaller, the system is considered single reference\n weak_correlation threshold : float, default = 0.02\n if no active space is found, orbitals with a lower single orbital entropy are remove.\n\n\n Notes\n -----\n For further information see\n [1] C. J. Stein and M. Reiher J. Comput. Chem. 40, 2216-2226 (2019).\n [2] C. J. Stein and M. Reiher J. Chem. Theory Comput. 12, 1760-1771 (2016).\n [3] C. J. Stein, V. von Burg and M. Reiher J. Chem. Theory Comput. 12, 3764-3773 (2016).\n [4] C. J. Stein and M. Reiher Chimia 71, 170-176 (2017).\n '¶
- __module__ = 'scine_autocas.autocas_utils.diagnostics'¶
- weak_correlation_threshold: float¶
if an orbital has a lower s1 than max(s1) * weak_correlation_threshold, it is excluded
- zs1(s1_entropy)[source]¶
Evaluate the Zs(1) diagnostics for a set of s1 values.
Zs(1) indicates a MC character if Zs(1) > 0.2. If 0.1 < Zs(1) < 0.2 than a SR method can be considered, since it is usually cheaper to use it.
- Parameters
- s1_entropynp.ndarray
set of s1 values to evaluate zs1 from.
- Returns
- zs1float
The Zs(1) diagnostics with respect to the set of s1 values.
- rtype
float..