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.