3.9.9. horton.meanfield.observable – Base classes for energy terms and other observables of the wavefunction¶
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class
horton.meanfield.observable.Observable(label)¶ Bases:
object-
__init__(label)¶
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add_fock(cache, *focks)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.RTwoIndexTerm(op_alpha, label)¶ Bases:
horton.meanfield.observable.ObservableClass for all observables that are linear in the density matrix of a restricted wavefunction.
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__init__(op_alpha, label)¶
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add_fock(cache, fock_alpha)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.UTwoIndexTerm(op_alpha, label, op_beta=None)¶ Bases:
horton.meanfield.observable.ObservableClass for all observables that are linear in the density matrix of an unrestricted wavefunction.
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__init__(op_alpha, label, op_beta=None)¶
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add_fock(cache, fock_alpha, fock_beta)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.RDirectTerm(op_alpha, label)¶ Bases:
horton.meanfield.observable.Observable-
__init__(op_alpha, label)¶
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add_fock(cache, fock_alpha)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.UDirectTerm(op_alpha, label, op_beta=None)¶ Bases:
horton.meanfield.observable.Observable-
__init__(op_alpha, label, op_beta=None)¶
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add_fock(cache, fock_alpha, fock_beta)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
-
compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.RExchangeTerm(op_alpha, label, fraction=1.0)¶ Bases:
horton.meanfield.observable.Observable-
__init__(op_alpha, label, fraction=1.0)¶
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add_fock(cache, fock_alpha)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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class
horton.meanfield.observable.UExchangeTerm(op_alpha, label, fraction=1.0, op_beta=None)¶ Bases:
horton.meanfield.observable.Observable-
__init__(op_alpha, label, fraction=1.0, op_beta=None)¶
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add_fock(cache, fock_alpha, fock_beta)¶ Add contributions to the Fock matrices.
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
- fock1, fock2, …
- A list of output fock operators. The caller is responsible for setting these operators initially to zero (if desired).
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compute_energy(cache)¶ Compute the expectation value of the observable
Arguments:
- cache
- A cache object used to store intermediate results that can be reused or inspected later.
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horton.meanfield.observable.compute_dm_full(cache)¶ Add the spin-summed density matrix to the cache unless it is already present.