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input_files
input_files
 
 
LiH_with_qubit_tapering_and_uccsd.ipynb
LiH_with_qubit_tapering_and_uccsd.ipynb
 
 
ParticleHole_example.ipynb
ParticleHole_example.ipynb
 
 
PySCF_end2end.ipynb
PySCF_end2end.ipynb
 
 
Pyquante_end2end.ipynb
Pyquante_end2end.ipynb
 
 
README.md
README.md
 
 
aqua_chemistry_howto.ipynb
aqua_chemistry_howto.ipynb
 
 
aqua_chemistry_howto_advanced.ipynb
aqua_chemistry_howto_advanced.ipynb
 
 
beh2_reductions.ipynb
beh2_reductions.ipynb
 
 
dictinput.py
dictinput.py
 
 
energyplot.ipynb
energyplot.ipynb
 
 
h2_0.735_6-31g.hdf5
h2_0.735_6-31g.hdf5
 
 
h2_0.735_sto-3g.hdf5
h2_0.735_sto-3g.hdf5
 
 
h2_basis_sets.ipynb
h2_basis_sets.ipynb
 
 
h2_excited_states.ipynb
h2_excited_states.ipynb
 
 
h2_iqpe.ipynb
h2_iqpe.ipynb
 
 
h2_mappings.ipynb
h2_mappings.ipynb
 
 
h2_particle_hole.ipynb
h2_particle_hole.ipynb
 
 
h2_qpe.ipynb
h2_qpe.ipynb
 
 
h2_swaprz.ipynb
h2_swaprz.ipynb
 
 
h2_uccsd.ipynb
h2_uccsd.ipynb
 
 
h2_var_forms.ipynb
h2_var_forms.ipynb
 
 
h2_vqe_initial_point.ipynb
h2_vqe_initial_point.ipynb
 
 
h2_vqe_spsa.ipynb
h2_vqe_spsa.ipynb
 
 
h2o.ipynb
h2o.ipynb
 
 
lih_1.6_sto-3g.hdf5
lih_1.6_sto-3g.hdf5
 
 
lih_dissoc.ipynb
lih_dissoc.ipynb
 
 
lih_uccsd.ipynb
lih_uccsd.ipynb
 
 
lih_uccsd.py
lih_uccsd.py
 
 
nah_1.9_sto-3g.hdf5
nah_1.9_sto-3g.hdf5
 
 
nah_uccsd.ipynb
nah_uccsd.ipynb
 
 

README.md

Qiskit Aqua Chemistry Tutorials, Samples and Input Files

This folder contains some Jupyter Notebook examples showing how to run chemistry experiments using in Qiskit Aqua Chemistry. There are also Python code files too as well as some hdf5 files containing saved molecular data that may be used in experiments.

These example programs and notebooks show how to use the dictionary equivalent form of the input file that can be used more effectively programmatically when your goal is to run the content with a range of different values. For example the energyplot notebook alters the interatomic distance of a molecule, over a range of values, and uses the results to plot graphs.

For more detail see the main index

Input files

The folder input_files contains a number of example input files that can be loaded and run by the Qiskit Aqua Chemistry GUI or by the command line tool.