RHF

class psi4.core.RHF

Bases: HF

docstring

Methods Summary

c1_deep_copy(self, basis)

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

compute_orbital_gradient(save_fock, ...)

docstring :rtype: float

diis(self, arg0)

docstring

mintshelper(self)

The MintsHelper object

twoel_Hx_full(self, arg0, arg1, arg2, arg3)

Two-electron Hessian-vector products.

Methods Documentation

c1_deep_copy(self: psi4.core.RHF, basis: psi4.core.BasisSet) psi4.core.RHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

compute_orbital_gradient(save_fock, max_diis_vectors)

docstring :rtype: float

Parameters:
  • save_fock (bool) –

  • max_diis_vectors (int) –

Return type:

float

diis(self: psi4.core.HF, arg0: float) bool

docstring

mintshelper(self: psi4.core.RHF) psi4.core.MintsHelper

The MintsHelper object

twoel_Hx_full(self: psi4.core.RHF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str, arg3: bool) List[psi4.core.Matrix]

Two-electron Hessian-vector products. Triplet supported.