2.2.1. moha.hf package

2.2.1.1. Submodules

2.2.1.2. moha.hf.auxiliary module

moha.hf.auxiliary.C_matrix(F, X, Norb)[source]: orbital energies and Coefficients matrix

moha.hf.auxiliary.D_matrix(C, Norb, occ)[source]: Density matrix

moha.hf.auxiliary.F_matrix(Hcore, G, Norb)[source]: Fock matrix

moha.hf.auxiliary.F_transform(F, X, Norb)[source]

moha.hf.auxiliary.G_matrix(D, Eri, Norb)[source]: G matrix

moha.hf.auxiliary.deltap(D, OLDD, nspatial)[source]

moha.hf.auxiliary.eint(a, b, c, d)[source]

moha.hf.auxiliary.energy(D, Hcore, F, Norb)[source]

moha.hf.auxiliary.orthogonalization_matrix(S, type='symmetric')[source]: Diagonlize the overlap matrix Schmidt symmetric canonical

2.2.1.3. moha.hf.hf_wavefunction module

class moha.hf.hf_wavefunction.HFWaveFunction(nelec, nspatial, occ={}, basis_set=None, coefficients=None, density_matrix=None, orbital_energies=None)[source]

Bases: moha.system.wavefunction.base.BaseWaveFunction

Hatree Fock wavefunction class.

nelecint: Number of electrons.
occdict: Occupation number of the wavefunction.
nspatialint: Number of spatial orbitals.
basis_setBasis: Basis set of the wavefunction.
coefficientsnp.ndarray: Coefficients of the wavefunction.
density_matrixnp.ndarray: Density matrix of the wavefunction.
orbital_energiesnp.ndarray: Orbital energies of the wavefunction.

ncoefficientsint: Number of coefficients.
nspinint: Number of spin orbital
spinint: Spin of the wavefunction
seniorityint: 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_density_matrix(self, density_matrix): Assign density matrix of the wavefunction.
assign_orbital_energies(self, orbital_energies): Assign orbital energies of the wavefunction.

assign_basis_set(basis_set)[source]

Assign the basis_set of the wavefunction.

basis_set: Basis set of the wavefunction.

assign_coefficients(coefficients)[source]

Assign the coefficients of the wavefunction.

coefficientsnp.ndarray: Parameters of the wavefunction.

assign_density_matrix(density_matrix)[source]

Assign density matrix of the wavefunction.

density_matrixnp.ndarray: Density matrix of the wavefunction.

assign_orbital_energies(orbital_energies)[source]

Assign orbital energies of the wavefunction.

orbital_energiesnp.ndarray: Orbital energies of the wavefunction.

property configuration

Return the cofiguration of the wavefunction.

cdict: Configuration of the wavefunction.

property ncoefficients

Return the number of wavefunction coefficients.

ncoefficientsint: Number of coefficients.

TypeError: If coefficients is not a np.ndarray instance.

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.

seniorityint: Seniority of the wavefunction.

None means that all possible seniority are allowed.

2.2.1.4. moha.hf.scf module

class moha.hf.scf.PlainSCFSolver(ham, wfn, maxiter=50, E_conv=1e-08, D_conv=0.001)[source]

Bases: object

Plain self-consistent mean field method solver.

ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.
maxiterint: Maximum numer of iteration.
E_convfloat: Energy for convergence.
D_convfloat: Density for convergence.

__init__(self,ham,wfn,maxiter=50,E_conv=1.0E-8,D_conv=1.0E-3): Initialize the solver.
kernel(self): 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_maximum_iteration(self,maxiter): Assign the maximum number of iteration to the solver.
assign_energy_convergence(self,E_conv): Assign the energy for convergence to the solver.
assign_dentsity_convergence(self,D_conv): Assign the density for convergence to the solver.

assign_density_convergence(D_conv)[source]

Assign the density for convergence to the solver.

D_convfloat: Density for convergence.

TypeError: If Density for convergence is not an integer.
ValueError: If Density for convergence is not a positive number.

assign_energy_convergence(E_conv)[source]

Assign the energy for convergence to the solver.

E_convfloat: Energy for convergence.

TypeError: If Energy for convergence is not an integer.
ValueError: If Energy for convergence is not a positive number.

assign_hamiltonian(ham)[source]

Assign the chemical Hamiltonian to the solver.

ham: Chemical Hamiltonian.

assign_maximum_iteration(maxiter)[source]

Assign the maximum number of iteration to the solver.

maxiterint: Maximum numer of iteration.

TypeError: If maximum number of iteration is not an integer.
ValueError: If maximum number of iteration is not a positive number.

assign_wavefunction(wfn)[source]

Assign the Hartree Fock wavefunction to the solver.

wfn: Hartree Fock wavefunction.

kernel()[source]

Kernel of the solver.

resultsdict: Hartree Fock calculation results.

2.2.1.5. moha.hf.scf_diis module

class moha.hf.scf_diis.DIISSCFSolver(ham, wfn, maxiter=50, E_conv=1e-08, D_conv=0.001)[source]