2.1.1.1.2. moha.system.hamiltonian package
2.1.1.1.2.1. Submodules
2.1.1.1.2.2. moha.system.hamiltonian.abc module
- class moha.system.hamiltonian.abc.ABCHamiltonian(nspatial, operators={})[source]
Bases:
abc.ABCAbstract Hamiltonian for a Schrodinger equation.
- nspatialint
Number of spatial orbitals.
- operatorsdict
Dictionary of operators for the Hamiltonian
- npsinint
Number of spin orbitals
- __init__(self, nspatial,operators={})
Initialize the Hamiltonian.
- assign_nspatial(self, nspatial)
Assigns number of spatial orbitals to the Hamiltonian.
- assign_operators(self, operator)
Assigns operator integral to the Hamiltonian.
- basis_transformation(self,U)
Transform the basis set for all the operator integral
- abstract assign_nspatial(nspatial)[source]
Assign the number of spatial orbitals.
- nspatialint
Number of spatial orbital.
- NotImplementedError
If called.
- abstract assign_operator(operator)[source]
Assign operator.
- operatorOperator instance
Operator for the Hamiltonain
- NotImplementedError
If called.
- abstract basis_transformation(U)[source]
Transform the basis set for all the operator integral
- Unp.ndarray(K, K)
Transformation matrix
- NotImplementedError
If called.
- abstract property nspin
Return the number of spin orbitals.
- nspinint
Number of spin orbitals.
- NotImplementedError
If called.
2.1.1.1.2.3. moha.system.hamiltonian.base module
- class moha.system.hamiltonian.base.BaseHamiltonian(nspatial, operators={})[source]
Bases:
moha.system.hamiltonian.abc.ABCHamiltonianBase Hamiltonian for a Schrodinger equation.
- nspatialint
Number of spatial orbitals.
- operatorsdict
Dictionary of operators for the Hamiltonian
- npsinint
Number of spin orbitals
- __init__(self, nspatial,operators={})
Initialize the Hamiltonian.
- assign_nspatial(self, nspatial)
Assigns number of spatial orbitals to the Hamiltonian.
- assign_operators(self, operator)
Assigns operator integral to the Hamiltonian.
- basis_transformation(self,U)
Transform the basis set for all the operator integral
- assign_nspatial(nspatial)[source]
Assign the number of spatial orbitals.
- nspatialint
Number of spatial orbital.
- TypeError
If number of electrons is not an integer.
- ValueError
If number of electrons is negative number.
- assign_operator(operator)[source]
Assign operator.
- operatorOperator instance
Operator for the Hamiltonain
- TypeError
If number of electrons is not an integer.
- basis_transformation(matrix)[source]
Transform the basis set for all the operator integral
- matrixnp.ndarray(K, K)
Transformation matrix
- property nspin
Return the number of spin orbitals.
- nspinint
Number of spin orbitals.
2.1.1.1.2.4. moha.system.hamiltonian.chemical_hamiltonian module
- class moha.system.hamiltonian.chemical_hamiltonian.ChemicalHamiltonian(nspatial, operators={})[source]
Bases:
moha.system.hamiltonian.base.BaseHamiltonianChemical Hamiltonian for a Schrodinger equation.
- nspatialint
Number of spatial orbitals.
- operatorsdict
Dictionary of operators for the Hamiltonian
- npsinint
Number of spin orbitals
- __init__(self, nspatial,operators={})
Initialize the Hamiltonian.
- build(cls,molecule,basis_set)
Build the Chemical Hamiltonian
- assign_nspatial(self, nspatial)
Assigns number of spatial orbitals to the Hamiltonian.
- assign_operators(self, operator)
Assigns operator integral to the Hamiltonian.
- basis_transformation(self,U)
Transform the basis set for all the operator integral
- classmethod build(molecule, basis_set)[source]
Build the chemical hamiltonian
- moleculeMolecule instance
Instance of molecule class
- basis_setBasis Set instance
Instance of one electron basis set