2.4.1. moha.property package

2.4.1.1. Submodules

2.4.1.2. moha.property.auxiliary module

moha.property.auxiliary.spinfock(eorbitals)[source]

2.4.1.3. moha.property.excitation_energy module

class moha.property.excitation_energy.ExcitationEnergyCIS(ham, wfn)[source]

Bases: moha.property.excitation_energy.ExcitationEnergy

Excitation energy solver using configuration interaction single method.

ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.
level{None, int, list}: Excitation energy level.

__init__(self,ham,wfn): Initialize the solver.
kernel(self,level=None): Kernel of the solver.
assign_hamiltonian(self,ham): Assign the chemical Hamiltonian to the solver.
assign_wavefunction(self,wfn): Assign the Hartree Fock wavefunction to the solver.
assign_level(self,level): Assign the excitation energy level to the solver.

kernel(level=None)[source]

Kernel of the solver.

resultsdict: Excitation energy calculation results.

2.4.1.4. moha.property.multipole_moment module

class moha.property.multipole_moment.MultipoleMoment(mol, basis_set, wfn)[source]

Bases: object

Multipole momnet solver.

mol: Chemical molecule.
basis_set: Basis set of the molecule
wfn: Hartree Fock wavefunction.

__init__(self,mol,basis_set,ham,wfn): Initialize the solver.
assign_molecule(self,mol): Assign chemical molecule to the solver.
assign_basis_set(self,basis_set): Assign basis set to the solver.
assign_wavefunction(self,wfn): Assign Hartree Fock wavefunction to the solver.

assign_basis_set(basis_set)[source]

Assign basis set to the solver.

basis_set: Basis set of the molecule.

assign_molecule(mol)[source]

Assign chemical molecule to the solver.

mol: Chemical molecule.

assign_wavefunction(wfn)[source]

Assign Hartree Fock wavefunction to the solver.

wfn: Hartree Fock wavefunction.

kernel(lmns, coordinate=array([0., 0., 0.]))[source]

Kernel of the solver.

resultsdict: Multipole moment results.

2.4.1.5. moha.property.population_analysis module

class moha.property.population_analysis.PopulationAnalysisLowdin(mol, basis_set, ham, wfn)[source]

Bases: moha.property.population_analysis.PopulationAnalysis

Lowdin population analysis.

mol: Chemical molecule.
basis_set: Basis set of the molecule
ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.

__init__(self,mol,basis_set,ham,wfn): Initialize the solver.
assign_molecule(self,mol): Assign chemical molecule to the solver.
assign_basis_set(self,basis_set): Assign basis set to the solver.
assign_hamiltonian(self,ham): Assign chemical Hamiltonian to the solver.
assign_wavefunction(self,wfn): Assign Hartree Fock wavefunction to the solver.

kernel()[source]

Kernel of the solver.

resultsdict: Mulliken population analysis results.

class moha.property.population_analysis.PopulationAnalysisMulliken(mol, basis_set, ham, wfn)[source]

Bases: moha.property.population_analysis.PopulationAnalysis

Mulliken population analysis.

mol: Chemical molecule.
basis_set: Basis set of the molecule
ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.

__init__(self,mol,basis_set,ham,wfn): Initialize the solver.
assign_molecule(self,mol): Assign chemical molecule to the solver.
assign_basis_set(self,basis_set): Assign basis set to the solver.
assign_hamiltonian(self,ham): Assign chemical Hamiltonian to the solver.
assign_wavefunction(self,wfn): Assign Hartree Fock wavefunction to the solver.

kernel()[source]

Kernel of the solver.

resultsdict: Mulliken population analysis results.

2.4.1. moha.property package

2.4.1.1. Submodules

2.4.1.2. moha.property.auxiliary module

2.4.1.3. moha.property.excitation_energy module

2.4.1.4. moha.property.multipole_moment module

2.4.1.5. moha.property.population_analysis module

2.4.1.6. Module contents