2.1.1.1.4. moha.system.operator package
2.1.1.1.4.1. Submodules
2.1.1.1.4.2. moha.system.operator.base module
- class moha.system.operator.base.BaseOperator(integral, name)[source]
Bases:
numpy.ndarrayBase operator class.
- nameOperatorNames
Name of the operator.
- __new__(cls, integral, name)
Generate new operator.
- __init__(self, integral, name)
Initialize the operator.
- assign_name(self,name)
Assign name to the operator.
- assign_name(name)[source]
Assign name to the operator.
- nameOperatorNames
Name of the operator.
- TypeError
If name of operator is not OperatorNames.
- classmethod ones(shape, dtype=<class 'float'>)[source]
generate instance with ones elements ndarray.
- shapetuple/list
Shape of the ndarray.
- dtypefloat
Data type of the ndarray.
- TypeError
If shape is not tuple or list.
- class moha.system.operator.base.OperatorNames(value)[source]
Bases:
enum.EnumOperator Names.
- Ienum.auto
Identity operator.
- Senum.auto
Overlap operator.
- Tenum.auto
Kinetic energy operator.
- Venum.auto
Nuclear attraction operator.
- Hcoreenum.auto
Core Hamiltonian operator.
- MMenum.auto
Multipole moment operator.
- Diffenum.auto
Differential operator.
- LMenum.auto
Linear momentum operator.
- AMenum.auto
Angular momentum operator.
- Erienum.auto
Electron repulsion operator.
- CIenum.auto
Configuration interaction operator.
- __repr__(cls)
Self defined output.
- AM = 10
- CI = 12
- Diff = 8
- Enuc = 2
- Eri = 11
- Hcore = 6
- I = 1
- LM = 9
- MM = 7
- S = 3
- T = 4
- V = 5
2.1.1.1.4.3. moha.system.operator.one_electron module
- class moha.system.operator.one_electron.AngularMomentumOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorAngular momentum operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,basis_set,*args)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.DifferentialOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorDifferential operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,basis_set,*args)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.KineticOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorKinetic operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,molecule,basis_set)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.LinearMomentumOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorLinear momentum operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,basis_set,*args)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.MultipoleMomentOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorMultipole moment operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,basis_set,*args)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.NuclearAttractionOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorNuclear attraction operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,nelectron=1,integra=None)
Initialize the Operator.
- build(cls,molecule,basis_set)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- class moha.system.operator.one_electron.OneElectronOperator(integral, name)[source]
Bases:
moha.system.operator.base.BaseOperatorOne electron operator class.
- integralnp.ndarray
Integral of the operator.
- nameOperatorNames
Name of the operator.
- npatialint
Number of spatial orbitals.
- npsinint
Number of spin orbitals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self, integral, name)
Initialize the operator
- assign_name(self,name)
Assign name to the operator.
- basis_transformation(self,matrix):
Rotate orbitals with a transformation matrix.
- basis_transformation(matrix)[source]
Rotate orbitals with a transformation matrix.
\[\widetilde{h}_{ab} &= \sum_{ij} C^\dagger_{ai} h_{ij} C_{jb}\ \widetilde{g}_{abcd} &= \sum_{ijkl} C^\dagger_{ai} C^\dagger_{bj} g_{ijkl} C_{kc} C_{ld}\]- matrixnp.ndarray(K, L)
Transformation matrix.
- TypeError
If matrix is not a numpy array.
- ValueError
If shape of matrix does not match up with the shape of the integrals.
- classmethod ones(shape, dtype=<class 'float'>)[source]
generate instance with ones elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- classmethod random(shape, dtype=<class 'float'>)[source]
generate instance with random elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- classmethod zeros(shape, dtype=<class 'float'>)[source]
generate instance with zeros elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- property nspatial
Number of spatial orbitals.
- nspatialint
Number of spatial orbitals.
- property nspin
Number of spin orbitals.
- nspinint
Number of spin orbitals.
- property spin_orbital_basis_integral
Return integral in spin orbitals basis.
- integralnp.ndarray
Integral of the operator in spin orbital basis.
- class moha.system.operator.one_electron.OverlapOperator(integral, name)[source]
Bases:
moha.system.operator.one_electron.OneElectronOperatorOverlap operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypefloat64, complex128
Data type of the integrals.
- spin_orbital_basis_integralnp.ndarray
Return integral matrix in spin orbitals basis.
- __init__(self, integral)
Initialize the operator
- assign_name(self,name)
Assign name to the operator.
- basis_transformation(self,matrix):
Rotate orbitals with a transformation matrix.
2.1.1.1.4.4. moha.system.operator.two_electron module
- class moha.system.operator.two_electron.ElectronRepulsionOperator(integral, name)[source]
Bases:
moha.system.operator.two_electron.TwoElectronOperatorElectron repulsion operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- spin_orbital_basis_integral(self)
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,integral)
Initialize the Operator.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix)
Rotate orbitals with a transformation matrix.
- classmethod build(basis_set)[source]
Build the nuclear repulsion operator.
- basis_setBasisSet
Hatree Fock basis set instance.
- TypeError
If basis_set parameter is not a BasisSet instance.
- property coulomb
Coulomb integral.
- integralnp.ndarray
Coulomb integral.
- property double_bar
Antisymmetrized two electron integral.
- integralnp.ndarray
Antisymmetrized two electron integral.
- property exchange
Exchange integral.
- integralnp.ndarray
Exchange integral.
- class moha.system.operator.two_electron.TwoElectronOperator(integral, name)[source]
Bases:
moha.system.operator.base.BaseOperatorTwo electron operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralnp.ndarray
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtype
Data type of the integrals.
- spin_orbital_basis_integral
Return integral matrix in spin orbitals basis.
- __init__(self,name,nspatial,integral)
Initialize the Operator.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral value for the operator.
- basis_transformation(self,matrix):
Rotate orbitals with a transformation matrix.
- basis_transformation(matrix)[source]
Rotate orbitals with a transformation matrix.
\[\widetilde{h}_{ab} &= \sum_{ij} C^\dagger_{ai} h_{ij} C_{jb}\ \widetilde{g}_{abcd} &= \sum_{ijkl} C^\dagger_{ai} C^\dagger_{bj} g_{ijkl} C_{kc} C_{ld}\]- matrixnp.ndarray(K, L)
Transformation matrix.
- TypeError
If matrix is not a numpy array.
- ValueError
If shape of matrix does not match up with the shape of the integrals.
- classmethod ones(shape, dtype=<class 'float'>)[source]
generate instance with ones elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- classmethod random(shape, dtype=<class 'float'>)[source]
generate instance with random elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- classmethod zeros(shape, dtype=<class 'float'>)[source]
generate instance with zeros elements ndarray.
- shapetuple/list
Shape of the ndarray.
- ValueError
If shape is not two dimension.
- property nspatial
Number of spatial orbitals.
- nspatialint
Number of spatial orbitals.
- property nspin
Number of spin orbitals.
- nspinint
Number of spin orbitals.
- property spin_orbital_basis_integral
Return integral in spin orbitals basis.
- integralnp.ndarray
Integral of the operator in spin orbital basis.
2.1.1.1.4.5. moha.system.operator.zero_electron module
- class moha.system.operator.zero_electron.NuclearRepulsionOperator(integral, name)[source]
Bases:
moha.system.operator.base.BaseOperatorNuclear repulsion operator class.
- namestr
Name of the operator.
- nspatialint
Number of the spatial orbitals.
- nelectronint
Number of electrons.
- integralint,float
Integral of the operator.
- npsinint
Number of spin orbitals.
- dtypeint,float
Data type of the integrals.
- __init__(self,name,nspatial,nelectron,integral)
Initialize the Operator.
- build(cls,molecule,basis_set)
Build the operator instance.
- assign_name(self,name)
Assign name to the operator.
- assign_nspatial(self,nspatial)
Assign number of spatial orbitals for the operator.
- assign_nelectron(self,nelectron)
Assign number of elctrons involved in the integral.
- assign_integral(self,integral)
Assign integral for the operator.