2.1.1.1.5. moha.system.wavefunction package
2.1.1.1.5.1. Submodules
2.1.1.1.5.2. moha.system.wavefunction.abc module
- class moha.system.wavefunction.abc.ABCWaveFunction(nelec, nspatial, occ={}, basis_set=None, coefficients=None)[source]
Bases:
abc.ABCAbstract wavefunction abstrct class.
- nelecint
Number of electrons.
- nspatialint
Number of spatial orbitals.
- occdict
Occupation number of the wavefunction.
- basis_set
Basis set of the wavefunction.
- coefficientsnp.ndarray
Coefficientss of the wavefunction.
- ncoefficientsint
Number of coefficients.
- nspinint
Number of spin orbital.
- spinint
Spin of the wavefunction.
- seniority: int
Seniority of the wavefunction.
- __init__(self, nelec, nspatial, basis_set=None, coefficients=None)
Initialize the wavefunction.
- assign_nelec(self, nelec)
Assign the number of electrons.
- assign_nspatial(self, nspatial)
Assign the number of spatial orbitals.
- assign_occ(self, occ)
Assign the occupation number of the wavefunction.
- assign_basis_set(self, basis_set)
Assign basis set of the wavefunction.
- assign_coefficients(self, coefficients)
Assign coefficients of the wavefunction.
- abstract assign_basis_set(basis_set)[source]
Assign the basis_set of the wavefunction.
- basis_set
Basis set of the wavefunction.
NotImplementedError
- abstract assign_coefficients(coefficients)[source]
Assign the coefficients of the wavefunction.
- coefficients
Parameters of the wavefunction.
NotImplementedError
- abstract assign_nelec(nelec)[source]
Assign the number of electrons.
- nelecint
Number of electrons.
NotImplementedError
- abstract assign_nspatial(nspatial)[source]
Assign the number of spatial orbitals.
- nspatialint
Number of spatial orbitals.
NotImplementedError
- abstract assign_occ(occ)[source]
Assign the occupation number of the wavefunction.
- occdict
Occupation number of the wavefunction.
NotImplementedError
- abstract property ncoefficients
Return the number of wavefunction coefficients.
NotImplementedError
- abstract property nspin
Return the number of spin orbitals.
- NotImplementedError
If called.
- abstract property seniority
Return the seniority of the wavefunction.
Seniority of a Slater determinant is its number of unpaired electrons. The seniority of the wavefunction is the expected number of unpaired electrons.
NotImplementedError
- abstract property spin
Return the spin of the wavefunction.
\[\]rac{1}{2}(N_lpha - N_eta)
NotImplementedError
2.1.1.1.5.3. moha.system.wavefunction.base module
- class moha.system.wavefunction.base.BaseWaveFunction(nelec, nspatial, occ={}, basis_set=None, coefficients=None)[source]
Bases:
moha.system.wavefunction.abc.ABCWaveFunctionBase wavefunction abstrct class.
- nelecint
Number of electrons.
- nspatialint
Number of spatial orbitals.
- occdict
Occupation number of the wavefunction.
- basis_set
Basis set of the wavefunction.
- coefficientsnp.ndarray
Coefficientss of the wavefunction.
- ncoefficientsint
Number of coefficients.
- nspinint
Number of spin orbital.
- spinint
Spin of the wavefunction.
- seniority: int
Seniority of the wavefunction.
- __init__(self, nelec, nspatial, basis_set=None, coefficients=None)
Initialize the wavefunction.
- assign_nelec(self, nelec)
Assign the number of electrons.
- assign_nspatial(self, nspatial)
Assign the number of spatial orbitals.
- assign_occ(self, occ)
Assign the occupation number of the wavefunction.
- assign_basis_set(self, basis_set)
Assign basis set of the wavefunction.
- assign_coefficients(self, coefficients)
Assign coefficients of the wavefunction.
- assign_basis_set(basis_set)[source]
Assign the basis_set of the wavefunction.
- basis_set
Basis set of the wavefunction.
NotImplementedError
- assign_coefficients(coefficients)[source]
Assign the coefficients of the wavefunction.
- coefficients
Parameters of the wavefunction.
NotImplementedError
- assign_nelec(nelec)[source]
Assign the number of electrons.
- nelecint
Number of electrons.
- TypeError
If number of electrons is not an integer.
- ValueError
If number of electrons is not a positive number.
- assign_nspatial(nspatial)[source]
Assign the number of spatial orbitals.
- nspatialint
Number of spatial orbitals.
- TypeError
If number of electrons is not an integer.
- ValueError
If number of electrons is not a positive number.
- assign_occ(occ)[source]
Assign the occupation number of the wavefunction.
- occdict
Occupation number of the wavefunction.
- TypeError
If number of electrons is not an integer.
- ValueError
If number of electrons is not a positive number.
- property ncoefficients
Return the number of wavefunction coefficients.
NotImplementedError
- property nspin
Return the number of spin orbitals.
- nspatialint
Number of spin orbitals.
- property seniority
Return the seniority of the wavefunction.
Seniority of a Slater determinant is its number of unpaired electrons. The seniority of the wavefunction is the expected number of unpaired electrons.
NotImplementedError
- property spin
Return the spin of the wavefunction.
\[\]rac{1}{2}(N_lpha - N_eta)
- spinfloat
Spin of the wavefunction.
None means that all possible spins are allowed.