Overview of InQuanto extensions examples¶

This page lists examples for the InQuanto-PySCF, InQuanto-NGLView and InQuanto-Phayes packages.

inquanto-pyscf/drivers¶

Examples demonstrating basic functionality of InQuanto-PySCF drivers.

File	Description
`oscillator_strengths.py`	Calculate oscillator strengths using VQE and VQD.
`algorithm_vqe_mp2_amplitudes.py`	A canonical VQE simulation of OH(-) using (classical) MP2 amplitudes.
`double_factorization_n2_pyscf.py`	Get a double factorized hamiltonian from the PySCF extension, calculate energy, and compare to standard approach.
`statevector_accelerated_vqe_lih.py`	LiH VQE simulation with and without gradients to demonstrate acceleration
`algorithm_vqe_ccsd_amplitudes.py`	A canonical VQE simulation of OH(-) using (classical) CCSD or MP2 amplitudes.

Examples using PySCF with InQuanto’s DMET classes.

File	Description
`dmet_one_phenol_vqe_pyscf.py`	An example DMET calculation simulating phenol
`impurity_dmet_h2x3_express_pyscf.py`	An Impurity DMET example for simulating a 3-dihydrogen ring.
`impurity_dmet_ch2_pyscf.py`	An example for running impurity DMET on triplet CH2.
`impurity_dmet_h7_pyscf.py`	An ImpurityDMET example simulating a 7-hydrogen chain.

Examples of usage of InQuanto-PySCF FMO classes.

File	Description
`fmo_h2x3_integral_operator.py`	An example FMO simulation of a 3-dihydrogen chain.
`fmo_h2x3_integral_operator_VQE.py`	An example FMO simulation of a 3-dihydrogen chain with custom VQE fragment solver.
`fmo_h2x3_631g_integral_operator.py`	An example FMO simulation of a 3-dihydrogen chain with 631G basis.
`fmo_h2x3_integral_operator_VQE_pyscf.py`	An example Fragment molecular orbital(FMO) simulation of a 3-dihydrogen chain with custom VQE fragment solver.
`fmo_lih_h2x2_sto3g_integral_operator_CCSD_d.py`	An example FMO simulation of a LiH and two H2 with CCSD fragment solver.
`fmo_lih_h2x2_sto3g_integral_operator.py`	An example FMO simulation of a LiH and two H2.
`fmo_li2_lih_h2_sto3g_integral_operator.py`	An example FMO simulation of a LiH and H2.
`fmo_h2x3_integral_operator_CCSD.py`	An example FMO simulation of a 3-dihydrogen chain with CCSD fragment solver.

Examples of usage of InQuanto-PySCF Projection Embedding classes.

File	Description
`pt2o5_vqe_in_b3lyp.py`	An example using dft projection based embedding of Pt5O2 with VQE.

Examples of usage of symmetry in InQuanto-PySCF.

File	Description
`tapering_pmsv.py`	Using Hamiltonian symmetries to reduce the qubit count with tapering, and perform noise mitigation with PMSV.

Using InQuanto-Phayes for Bayesian QPE

File	Description
`algorithm_bayesian.py`	Bayesian QPE protocol for noiseless backends
`algorithm_bayesian_quantinuum_iceberg.py`	BQPE calculation using H1 device and the iceberg detection code.
`algorithm_bayesian_noise_aware.py`	BQPE calculation using a noise aware prior.

Vizualizing structures and orbitals with InQuanto-NGLView

File	Description
`example_molecule.py`	Example inquanto-nglview visualization of molecular systems
`example_unitcell.py`	Example inquanto-nglview visualization of periodic systems

Running algorithms using the CuTensorNetBackend

File	Description
`vqe.py`	Example of running VQE with a UCCD ansatz using the CuTensorNetBackend.

Running protocols using the CuTensorNetBackend

File	Description
`use_shots.py`	Example of the usage of the CuTensorNetShotsBackend backend with inquanto.
`compare_to_statevector.py`	Comparison between statevector and tensor network protocols.

Running protocols using the qnexus client

File	Description
`example_qnexus.py`	Example using a simple ProjectiveMeasurements protocol with the qnexus API.
`example_protocol_list.py`	Example of executing an inquanto protocol list with the qnexus API.

Running algorithms using the qnexus client

File	Description
`algorithm_vqe_hea.py`	A canonical VQE simulation of H2 in STO-3G using a hardware-efficient Ansatz.