2.3.1.1.2. moha.posthf.ci package
2.3.1.1.2.1. Submodules
2.3.1.1.2.2. moha.posthf.ci.ci_basis_set module
- class moha.posthf.ci.ci_basis_set.CIBasisSet[source]
Bases:
listConfiguration interaction basis set.
- reference
Reference Slater Determinant.
- truncationint
Maxium excitation level.
- __init__(self)
Initialize the instance.
- append(self,basis)
Append one basis to the basis set.
- assign_truncation(self,truncation)
Assign truncation.
- generate_basis_set(self,truncation)
Generate N electron basis set.
- generate_annihilation_creation(self,degree)
Generate a list of annihilation and creation.
- apply_annihilation_creation(self,ac_list)
Apply annihilation and creation to the self Slater determinant.
- add_excitation(reference, nexc)[source]
Add excitation state.
- referenceSlaterDeterminant
Reference configuration.
- nexcint
Number of excitation electrons.
- TypeError
If reference is not a SlaterDeterminant instance.
- TypeError
If nexc is not int.
- append(basis)[source]
Add one basis to the basis set.
- basis
Basis instance.
- TypeError
If orb is not a SlaterDeterminant instance.
- apply_annihilation_creation(reference, ac)[source]
Apply annihilation and creation to the self Slater determinant.
- acdict
A dictionary of annihilation and creation.
- TypeError
If ac is not a dictionary.
- configuraitondict
New configuration for the self Slater determinant.
- classmethod build(reference, truncation)[source]
Generate CI basis set.
- truncationint
Truncation number.
- TypeError
If truncation is not a list.
- generate_annihilation_creation(reference, degree)[source]
Generate a list of annihilation and creation.
- degreeint
Truncation level.
- TypeError
If parameter degree is not an int.
- ValueError
If parameter degree is not a none negative number.
- ac_listlist
A list of annihilation and creation.
- property size
Size of the CI basis set.
2.3.1.1.2.3. moha.posthf.ci.ci_operator module
- class moha.posthf.ci.ci_operator.CIOperator(integral, name)[source]
Bases:
moha.system.operator.base.BaseOperatorConfiguration interaction Operator.
- __new__(self, integral)
Generate new CI Operator.
- __init__(self, integral)
Initialize the CI Operator.
- build(cls, h1e, g2e, basis_set)
Build the CI Operator.
- classmethod build(h1e, g2e, basis_set)[source]
Build the configuration interaction Operator.
- h1enp.ndarray
One electron integral.
- g2enp.ndarray
Two electron integral.
- basis_set
Configuration interaction basis set.
- TypeError
If basis_set is not a CIBasisSet instance.
- hamCIOperator
Instance of CIOperator.
2.3.1.1.2.4. moha.posthf.ci.ci_wavefunction module
- class moha.posthf.ci.ci_wavefunction.CIWaveFunction(nelec, nspatial, occ={}, basis_set=None, coefficients=None)[source]
Bases:
moha.system.wavefunction.base.BaseWaveFunctionConfiguration interaction 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
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.
- TypeError
If basis set is not a CIBasisSet instance.
- assign_coefficients(coefficients)[source]
Assign the coefficients of the wavefunction.
- coefficients
Parameters of the wavefunction.
- TypeError
If coefficients is not a np.ndarray.
- 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.
2.3.1.1.2.5. moha.posthf.ci.cis module
- class moha.posthf.ci.cis.CISSolver(ham, wfn, hf_results)[source]
Bases:
object- Configuration Interaction Singles Wavefunction.
CI with HF Ground state and all single and double excitations
- 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.
2.3.1.1.2.6. moha.posthf.ci.cisd module
- class moha.posthf.ci.cisd.CISDSolver(ham, wfn, hf_results)[source]
Bases:
object- Configuration Interaction Singles and Doubles Wavefunction.
CI with HF Ground state and all single and double excitations
- 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.
2.3.1.1.2.7. moha.posthf.ci.fci module
- class moha.posthf.ci.fci.FullCISolver(ham, wfn, hf_results)[source]
Bases:
object- Full Configuration Interaction Wavefunction.
CI with HF Ground state and all single and double excitations
- 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.
2.3.1.1.2.8. moha.posthf.ci.slater module
- class moha.posthf.ci.slater.SlaterCondon(h1e, g2e)[source]
Bases:
objectThe rules which allow us to express matrix elements Hij in terms of one and two electron integrals.
- h1enp.ndarray
One electron integral.
- g2enp.ndarray
Two electron integral.
- __init__(self, h1e, g2e)
Initialize the instance.
- calculate_matrix_element(self,det1,det2)
Calculate matrix element between two determinants.
- identical(self,det)
Calculate matrix element whose configurations are identical.
- differ_by1(self,det1,det2):
Calculate matrix element whose configuration differ by 1 spin orbitals.
- difer_byf2(self,det1,det2):
Calculate matrix element whose configuration differ by 2 spin orbitals.
- calculate_matrix_element(sd1, sd2)[source]
Calculate matrix element between two determinants.
- sd1SlaterDeterminant
The first SlaterDeterminant instance.
- sd2SlaterDeterminant
The second SlaterDeterminant instance.
- TypeError
If sd1 is not SlaterDeterminant instance. If sd2 is not SlaterDeterminant instance.
- valuefloat
The integral value of CI Hamiltonian.
- differ_by1(sd1, sd2)[source]
Calculate matrix element whose configuration differ by 1 spin orbitals.
- sd1
A SlaterDeterminant instance.
- sd2
A SlaterDeterminant instance.
- TypeError
If sd1 is not SlaterDeterminant instance. If sd2 is not SlaterDeterminant instance.
- valuefloat
The integral value of CI Hamiltonian.
- differ_by2(sd1, sd2)[source]
Calculate matrix element whose configuration differ by 2 spin orbitals.
- sd1
First SlaterDeterminant instance.
- sd2
Second SlaterDeterminant instance.
- TypeError
If sd1 is not SlaterDeterminant instance. If sd2 is not SlaterDeterminant instance.
- valuefloat
The integral value of CI Hamiltonian.
- class moha.posthf.ci.slater.SlaterDeterminant(configuration)[source]
Bases:
listSlater Determinant Basis.
- selflist
Binary representation of the determinant in spin orbitals. odd indices for alpha spin orbitals. even indices for beta spin orbitals. 0 for unoccupied spin orbital. 1 for occupied spin orbital.
- nspatialsint
Number of spatial orbitals.
- nspinsint
Number of spin orbitals.
- nalphasint
Number of alpha spin electrons.
- nbetasint
Number of beta spin electrons.
- nelectrons :
Number of total electrons.
- alphalist
Configuraiton of alpha spin orbitals.
- betalist
Configuraiton of beta spin orbitals.
- occ_indiceslist
Occupation indices of the spin orbitals.
- spatial_formatlist
Representation of the Slater determinants in spatial orbitals.
- __init__(self,configuration)
Initialize the instance.
- assign_configuration(self,configuration)
Assign configuration to the Slater determinant.
- degree_of_excitation(self,other)
Compute the degree of excitation between D1 and D2.
- annihilation_list(self,other)
Identifying the annihilated spin orbitals.
- creation_list(self,other)
Identifying the created spin orbitals.
- phase(self,other)
The phase is calculated as −1^{Nperm}.This number is equal to the number of occupied spin-orbitals between these two positions.
- annihilation_list(other)[source]
Identifying the annihilated alpha spin orbitals.
- detSlaterDeterminant
The second Slater determinant instance.
- TypeError
If det is not a SlaterDeterminant instance.
- indexdict
Index of annihilation alpha spin.
- assign_configuration(configuration)[source]
Assign configuration to the Slater determinant.
- configurationlist
Binary representation of the Slater determinant.
- TypeError
If configuration is not list.
- ValueError
If configuration is not list.
- creation_list(other)[source]
Identifying the created alpha spin orbitals.
- detSlaterDeterminant
The second Slater determinant instance.
- TypeError
If det is not a SlaterDeterminant instance.
- indexdict
Index of creation alpha spin.
- degree_of_excitation(other)[source]
Compute the degree of excitation between D1 and D2 for alpha spin.
- detSlaterDeterminant
The second Slater determinant instance.
- TypeError
If det is not a SlaterDeterminant instance.
- degreeint
Degree of alpha spin excitation between two Slater determinant.
- classmethod ground(nocc, nspins)[source]
Create a ground state Slater determinant. If the number of electrons is odd, then the last electron is put into an alpha orbital.
- noccint
Number of occupied spin orbitals.
- norbsint
Total number of spin orbitals.
- ground_sdgmpy2.mpz
Integer that describes the occupation of a Slater determinant as a bitstring.
- ValueError
If nocc > nspins.
Assumes that the spin-orbitals are ordered by energy from lowest to greatest. The occupation is assumed to have the alpha block frist, then the beta block.
- phase(other)[source]
The phase is calculated as −1^{Nperm}.This number is equal to the number of occupied spin-orbitals between these two positions.
- otherSlaterDeterminant
The second Slater determinant instance.
- TypeError
If det is not a SlaterDeterminant instance.
- signint
Phase for the evaluation between two Slater determinant.
- property alpha
Configuraiton of alpha spin orbitals.
- alphalist
Configuraiton of alpha spin orbitals.
- property beta
Configuraiton of beta spin orbitals.
- betalist
Configuraiton of beta spin orbitals.
- property nalphas
Number of alpha spin electrons.
- property nbetas
Number of beta spin electrons.
- property nelectrons
Number of total electrons.
- property nspatials
Number of spatial orbitals.
- property nspins
Number of spin orbitals.
- property occ_indices
Indices of occupied spin orbitals.
- indiceslist
Indices of occupied spin orbitals.
- property spatial_format
- Representation of the Slater determinants in spatial orbitals.
[0,0,0,2,1,3,3,3] 0 for unoccupied orbital 1 for occupied alpha spin orbital 2 for occupied beta spin orbital 3 for doubly occupied orbital
- spatial_formatlist
Representation of the Slater determinants in spatial orbitals.
- property spin_format
Representation of the Slater determinants in spin orbitals.
- spin_formatlist
Representation of the Slater determinants in spin orbitals.
- property vir_indices
Indices of virtual spin orbitals.
- vir_indiceslist
Indices of virtual spin orbitals.