3.7.19. horton.meanfield.scf_oda – Optimal Damping SCF algorithm¶
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class
horton.meanfield.scf_oda.ODASCFSolver(threshold=1e-08, maxiter=128, skip_energy=False, debug=False)¶ Bases:
objectOptional arguments:
- maxiter
- The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.
- threshold
- The convergence threshold for the wavefunction
- skip_energy
- When set to True, the final energy is not computed.
- debug
- When set to True, for each mixing step, a plot is made to double check the cubic interpolation.
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__call__(*args, **kwargs)¶ Find a self-consistent set of density matrices.
Arguments:
- ham
- An effective Hamiltonian.
- lf
- The linalg factory to be used.
- overlap
- The overlap operator.
- occ_model
- Model for the orbital occupations.
- dm1, dm2, …
- The initial density matrices. The number of dms must match ham.ndm.
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__init__(threshold=1e-08, maxiter=128, skip_energy=False, debug=False)¶ Optional arguments:
- maxiter
- The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.
- threshold
- The convergence threshold for the wavefunction
- skip_energy
- When set to True, the final energy is not computed.
- debug
- When set to True, for each mixing step, a plot is made to double check the cubic interpolation.
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error(ham, lf, overlap, *dms)¶ See
horton.meanfield.convergence.convergence_error_commutator().
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kind= ‘dm’¶
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horton.meanfield.scf_oda.check_cubic(ham, dm0s, dm1s, e0, e1, g0, g1, do_plot=True)¶ Method to test the correctness of the cubic interpolation
Arguments:
- ham
- An effective Hamiltonian.
- dm0s
- A list of density matrices for the initial state.
- dm1s
- A list of density matrices for the final state.
- e0
- The energy of the initial state.
- e1
- The energy of the final state.
- g0
- The derivative of the energy for the initial state.
- g1
- The derivative of the energy for the initial state.
This method interpolates between two state with a parameter lambda going from 0 to 1. The arguments g0 and g1 are derivatives toward this parameter lambda.
Optional arguments:
- do_plot
- When set to True, a plot is made to visualize the interpolation. Otherwise, an AssertionError is made if the error on the interpolation. is too large.
This function is mainly useful as a tool to double check the implementation of Fock matrices.