3.9.6. horton.meanfield.guess – Initial guesses for wavefunctions¶
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horton.meanfield.guess.guess_core_hamiltonian(*args, **kwargs)¶ Guess the orbitals by diagonalizing a core Hamiltonian
Arguments:
- overlap
- The overlap operator.
- core1, core2, …
- A number of operators that add up to the core Hamiltonian. Any set of operators whose sum resembles a Fock operator is fine. Usually, one passes the kinetic energy and nuclear attraction integrals.
- exp1, exp2, …
- A list of wavefunction expansion objects (output arguments)
This method only modifies the expansion coefficients and the orbital energies.