README.md

page_type	languages	products	urlFragment	description
sample	qsharp python csharp	qdk	h2-command-line	This sample demonstrates using Quantum Development Kit to estimate ground state energies of molecular hydrogen.

H₂ Simulation Sample (Command Line)

This sample demonstrates using Q# to estimate the ground state energy of molecular hydrogen (H₂), outputting the results to the command line.

Prerequisites

• The Microsoft Quantum Development Kit.

Running the Sample

This sample can be run in a number of different ways, depending on your preferred environment.

Python in Visual Studio Code or the Command Line

At a terminal, run the following command:

python host.py

C# in Visual Studio Code or the Command Line

At a terminal, run the following command:

dotnet run

C# in Visual Studio 2019

Open the folder containing this sample in Visual Studio ("Open a local folder" from the Getting Started screen or "File → Open → Folder..." from the menu bar) and set H2SimulationSampleCmdLine.csproj as the startup project. Press Start in Visual Studio to run the sample.

Manifest

• Operations.qs: Q# code defining how estimate H₂ energy levels.
• Host.cs: C# code to call the operations defined in Q#.
• H2SimulationSampleCmdLine.csproj: Main C# project for the example.
• host.py: a sample Python program to call the Q# simulation operation.