minihf.hamiltonian.hamiltonian module

class minihf.hamiltonian.hamiltonian.Hamiltonian

Bases: dict

Chemical Hamiltonian for a Schrodinger equation.

__init__(self, nspatial)

Initialize the Hamiltonian.

assign_operators(self, operator)

Assigns operator integral to the Hamiltonian.

ClassMethods()

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build(cls, molecule, basis_set)

Build the Chemical Hamiltonian

classmethod build(mol, orbs)

Build the chemical hamiltonian.

Parmeters

molMolecule

Instance of Molecule.

orbBasisSet

Instance of BasisSet.

build_overlap(basis_set)

Build the overlap integral matrix.

Parameters:

basis_set (BasisSet) – Hatree Fock basis set instance.

Raises:

TypeError – If basis_set parameter is not a BasisSet instance.

Returns:

S_matrix – Return the overlap integral matrix.

Return type:

np.array

build_kinetic(basis_set)

Build the kinetic integral matrix.

Parameters:

basis_set (BasisSet) – Hatree Fock basis set instance.

Raises:

TypeError – If basis_set parameter is not a BasisSet instance.

Returns:

T_matrix – Return the kinetic integral matrix.

Return type:

np.array

build_nuclear_attraction(molecule, basis_set)

Build the nuclear repulsion operator.

Parameters:

basis_set (BasisSet) – Hatree Fock basis set instance.

Raises:

TypeError – If basis_set parameter is not a BasisSet instance.

Returns:

operator – Return an operator instance.

Return type:

Kinetic

build_electron_repulsion(basis_set)

Build the electron repulsion integral matrix.

Parameters:

basis_set (BasisSet) – Hatree Fock basis set instance.

Raises:

TypeError – If basis_set parameter is not a BasisSet instance.

Returns:

Eri_matrix – Return the electron repulsion integral matrix.

Return type:

np.array