3.9.7. horton.meanfield.hamiltonian – Mean-field DFT/HF Hamiltonian data structures¶
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class
horton.meanfield.hamiltonian.REffHam(terms, external=None)¶ Bases:
horton.meanfield.hamiltonian.EffHamArguments:
- terms
- The terms in the Hamiltonian.
Optional arguments:
- external
- A dictionary with external energy contributions that do not
depend on the wavefunction, e.g. nuclear-nuclear interactions
or QM/MM mechanical embedding terms. Use
nnas key for the nuclear-nuclear term.
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compute_energy()¶ Compute the expectation value.
The input for this method must be provided through the
resetmethod.Returns: The expectation value, including the constant terms defined through the
externalargument of the constructor
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compute_fock(fock_alpha)¶ Compute the fock matrices, defined is derivatives of the expectation value toward the components of the input density matrices.
Arguments:
- fock1, fock2, ....
- A list of output fock operators. Old content is discarded.
The input for this method must be provided through the
resetmethod.
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log()¶ Write an overview of the last computation on screen
-
reset(in_dm_alpha)¶ Clear intermediate results from the cache and specify new input density matrices.
Arguments:
- dm1, dm2, ...
- The input density matrices. Their interpretation is fixed in derived classes.
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deriv_scale= 2.0¶
-
ndm= 1¶
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class
horton.meanfield.hamiltonian.UEffHam(terms, external=None)¶ Bases:
horton.meanfield.hamiltonian.EffHamArguments:
- terms
- The terms in the Hamiltonian.
Optional arguments:
- external
- A dictionary with external energy contributions that do not
depend on the wavefunction, e.g. nuclear-nuclear interactions
or QM/MM mechanical embedding terms. Use
nnas key for the nuclear-nuclear term.
-
compute_energy()¶ Compute the expectation value.
The input for this method must be provided through the
resetmethod.Returns: The expectation value, including the constant terms defined through the
externalargument of the constructor
-
compute_fock(fock_alpha, fock_beta)¶ Compute the fock matrices, defined is derivatives of the expectation value toward the components of the input density matrices.
Arguments:
- fock1, fock2, ....
- A list of output fock operators. Old content is discarded.
The input for this method must be provided through the
resetmethod.
-
log()¶ Write an overview of the last computation on screen
-
reset(in_dm_alpha, in_dm_beta)¶ Clear intermediate results from the cache and specify new input density matrices.
Arguments:
- dm1, dm2, ...
- The input density matrices. Their interpretation is fixed in derived classes.
-
deriv_scale= 1.0¶
-
ndm= 2¶