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
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.

inquanto-pyscf/embeddings

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.

inquanto-pyscf/fmo

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.

inquanto-pyscf/projection_embedding

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.

inquanto-pyscf/symmetry

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.

inquanto-phayes/algorithm

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.

inquanto-nglview/nglview

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