2.3.1.1.1. moha.posthf.cc package
2.3.1.1.1.1. Submodules
2.3.1.1.1.2. moha.posthf.cc.auxiliary module
- moha.posthf.cc.auxiliary.initialize(fs, spinints, Nelec, dim)[source]
Init empty T1 (ts) and T2 (td) arrays and make denominator arrays Dai, Dabij
2.3.1.1.1.3. moha.posthf.cc.ccsd module
- class moha.posthf.cc.ccsd.CCSDSolver(ham, wfn, hf_results, maxiter=100, E_conv=1e-08)[source]
Bases:
objectThe coupled cluster singles and double solver.
- ham
Chemical Hamiltonian.
- wfn
Hartree Fock wavefunction.
- hf_resultsdict
Hartree Fock calculation results.
- maxiterint
Maximum numer of iteration.
- E_convfloat
Energy for convergence.
- __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_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_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_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_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.
2.3.1.1.1.4. moha.posthf.cc.ccsd_t module
- class moha.posthf.cc.ccsd_t.CCSD_TSolver(ham, wfn, hf_results, maxiter=100, E_conv=1e-08)[source]
Bases:
objectThe coupled cluster singles and double with triples correction solver.
- ham
Chemical Hamiltonian.
- wfn
Hartree Fock wavefunction.
- hf_resultsdict
Hartree Fock calculation results.
- maxiterint
Maximum numer of iteration.
- E_convfloat
Energy for convergence.
- __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_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_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_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_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.