minihf.scf.hf_solver module

class minihf.scf.hf_solver.HFSolver(ham, I_thld=1000, E_thld=1e-08, D_thld=1e-08)[source]

Bases: object

Plain self-consistent mean field method solver.

ham

Chemical Hamiltonian.

Type:

Hamiltonian

I_thld

Threshold of iteration number.

Type:

int

E_thld

Threshold of energy convergence.

Type:

float

D_thld

Threshold of density matrix convergence.

Type:

float

__init__(self, ham, I_thld=100, E_thld=1.0E-8, D_thld=1.0E-8)[source]

Initialize the solver.

rhf(self)[source]

Restricted Hartree Fock solver.

uhf(self)[source]

Unrestricted Hartree Fock solver.

rhf()[source]

Restricted Hartree Fock solver.

Returns:

  • E (float) – Hartree Fock energy.

  • wfn (HFWaveFunction) – Hartree Fock wavefcuntion.

uhf()[source]

Unrestricted Hartree Fock solver.

Returns:

  • E (float) – Hartree Fock energy.

  • wfn (HFWaveFunction) – Hartree Fock wavefcuntion.

rohf()[source]

Restricted open shell Hartree Fock solver.

Returns:

  • E (float) – Hartree Fock energy.

  • wfn (HFWaveFunction) – Hartree Fock wavefcuntion.

ghf()[source]

Generalized Hartree Fock solver.

Returns:

  • E (float) – Hartree Fock energy.

  • wfn (HFWaveFunction) – Hartree Fock wavefcuntion.