2.3.1.1.3. moha.posthf.pt package

2.3.1.1.3.1. Submodules

2.3.1.1.3.2. moha.posthf.pt.auxiliary module

moha.posthf.pt.auxiliary.spinfock(eorbitals)[source]

2.3.1.1.3.3. moha.posthf.pt.mp2 module

class moha.posthf.pt.mp2.MP2Solver(ham, wfn, hf_results)[source]

Bases: object

Second-order Moller-Plesset perturbation solver.

ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.
hf_resultsdict: Hartree Fock calculation results.

__init__(self,ham,wfn,hf_results): 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_hartree_fock_results(self,hf_results): Assign the Hartree Fock calculation results to the solver.

assign_hamiltonian(ham)[source]

Assign the chemical Hamiltonian to the solver.

ham: Chemical Hamiltonian.

assign_hartree_fock_results(hf_results)[source]

Assign the Hartree Fock calculation results to the solver.

hf_resultsdict: Hartree Fock calculation results.

TypeError: If Hartree Fock calculation results is not a dictionary.

assign_wavefunction(wfn)[source]

Assign the Hartree Fock wavefunction to the solver.

wfn: Hartree Fock wavefunction.

kernel()[source]

Kernel of the solver.

resultsdict: MP2 calculation results.

2.3.1.1.3.4. moha.posthf.pt.mp3 module

class moha.posthf.pt.mp3.MP3Solver(ham, wfn, hf_results)[source]

Bases: object

Third-order Moller-Plesset perturbation solver.

ham: Chemical Hamiltonian.
wfn: Hartree Fock wavefunction.
hf_resultsdict: Hartree Fock calculation results.

__init__(self,ham,wfn,hf_results): 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_hartree_fock_results(self,hf_results): Assign the Hartree Fock calculation results to the solver.

assign_hamiltonian(ham)[source]

Assign the chemical Hamiltonian to the solver.

ham: Chemical Hamiltonian.

assign_hartree_fock_results(hf_results)[source]

Assign the Hartree Fock calculation results to the solver.

hf_resultsdict: Hartree Fock calculation results.

TypeError: If Hartree Fock calculation results is not a dictionary.

assign_wavefunction(wfn)[source]

Assign the Hartree Fock wavefunction to the solver.

wfn: Hartree Fock wavefunction.

kernel()[source]

Kernel of the solver.

resultsdict: MP3 calculation results.

2.3.1.1.3.5. Module contents