3.9.6. horton.meanfield.guess – Initial guesses for wavefunctions¶

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.