tequila.quantumchemistry.QuantumChemistryPsi4

class tequila.quantumchemistry.QuantumChemistryPsi4(parameters: tequila.quantumchemistry.qc_base.ParametersQC, transformation: Union[str, Callable] = None, active_orbitals=None, reference=None, *args, **kwargs)

Bases: tequila.quantumchemistry.qc_base.QuantumChemistryBase

__init__(parameters: tequila.quantumchemistry.qc_base.ParametersQC, transformation: Union[str, Callable] = None, active_orbitals=None, reference=None, *args, **kwargs)

Parameters

• parameters –

• transformation –

• active_orbitals (dictionary :) – dictionary with irreps as keys and a list of integers as values i.e. occ = {“A1”:[0,1], “A2”:[0]} means the occupied active space is made up of spatial orbitals 0A1, 1A1 and 0A2 as list: Give a list of spatial orbital indices i.e. occ = [0,1,3] means that spatial orbital 0, 1 and 3 are used

• reference ((Default value=None)) – List of orbitals which form the reference Can be given in the same format as active_orbitals If given as None then the first N_electron/2 orbitals are taken and the corresponding active orbitals are removed

• args –

• kwargs –

Attributes

n_electrons
n_orbitals
nirrep
point_group
rdm1
rdm2

Methods

compute_amplitudes	Compute closed-shell CC amplitudes
compute_ccsd_amplitudes	Compute the CCSD amplitudes
compute_cis_amplitudes	Compute the CIS amplitudes of the molecule
compute_energy	Compute energy given a method.
compute_mp2_amplitudes	Compute closed-shell mp2 amplitudes
compute_one_body_integrals
compute_rdms	Same functionality as qc_base.compute_rdms (look there for more information), plus the additional option to compute 1- and 2-RDM using psi4 by the keyword psi4_rdms
compute_two_body_integrals
do_make_molecule	param args
from_openfermion	Initialize direclty from openfermion MolecularData object
make_excitation_generator	Notes
make_hamiltonian
make_molecular_hamiltonian
make_molecule	Creates a molecule in openfermion format by running psi4 and extracting the data Will check for previous outputfiles before running Will not recompute if a file was found
make_uccsd_ansatz	param initial_amplitudes initial amplitudes given as ManyBodyAmplitudes structure or as string
make_upccgsd_ansatz	UpGCCSD Ansatz similar as described by Lee et.
orbital_energies	Returns orbital energies of a given irrep or all orbital energies of all irreps (default)
prepare_reference	returns
rdm_spinsum	Given the spin-ful 1- and 2-particle reduced density matrices, compute the spin-free RDMs by spin summation.
reference_state	Does a really lazy workaround .