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Chemistry data conversion tool (#280)

This commit is contained in:
Chris Granade 2020-06-23 17:09:17 -07:00 коммит произвёл GitHub
Родитель 13b49100ae
Коммит fc24b3ef5f
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Идентификатор ключа GPG: 4AEE18F83AFDEB23
72 изменённых файлов: 4323 добавлений и 468 удалений
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3
Build/manifest.ps1
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@ -15,6 +15,7 @@
".\Numerics\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Numerics.dll",
".\MachineLearning\src\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.MachineLearning.dll",
".\Chemistry\src\DataModel\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.DataModel.dll",
".\Chemistry\src\Runtime\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.Runtime.dll"
".\Chemistry\src\Runtime\bin\$Env:BUILD_CONFIGURATION\netstandard2.1\Microsoft.Quantum.Chemistry.Runtime.dll",
".\Chemistry\src\Tools\bin\$Env:BUILD_CONFIGURATION\netcoreapp3.1\qdk-chem.dll"
) | ForEach-Object { Get-Item (Join-Path $PSScriptRoot ".." $_) };
} | Write-Output;

3
Build/pack.ps1
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@ -37,6 +37,9 @@ Pack-One '../Numerics/src/Numerics.csproj'
Write-Host "##[info]Pack chemistry magics library"
Pack-One '../Chemistry/src/Jupyter/Jupyter.csproj'
Write-Host "##[info]Pack chemistry tool"
Pack-One '../Chemistry/src/Tools/Tools.csproj'
if (-not $all_ok) {
throw "At least one test failed execution. Check the logs."
}

7
Build/test.ps1
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@ -31,11 +31,8 @@ Test-One '../Chemistry/tests/ChemistryTests/QSharpTests.csproj'
Write-Host "##[info]Testing Chemistry/tests/SystemTests/SystemTests.csproj"
Test-One '../Chemistry/tests/SystemTests/SystemTests.csproj'
Write-Host "##[info]Testing Chemistry/tests/DataModelTests/CSharpTests.csproj"
Test-One '../Chemistry/tests/DataModelTests/CSharpTests.csproj'
Write-Host "##[info]Testing Chemistry/tests/SerializationTests/SerializationTests.csproj"
Test-One '../Chemistry/tests/SerializationTests/SerializationTests.csproj'
Write-Host "##[info]Testing Chemistry/tests/DataModelTests/DataModelTests.csproj"
Test-One '../Chemistry/tests/DataModelTests/DataModelTests.csproj'
Write-Host "##[info]Testing Chemistry/tests/JupyterTests/JupyterTests.csproj"
Test-One '../Chemistry/tests/JupyterTests/JupyterTests.csproj'

35
Chemistry.sln
Просмотреть файл

@ -18,26 +18,30 @@ Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "Tests", "Tests", "{595D5855
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "SystemTests", "Chemistry\tests\SystemTests\SystemTests.csproj", "{E9688DB1-CECC-407E-A192-90CC07FC48CA}"
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "CSharpTests", "Chemistry\tests\DataModelTests\CSharpTests.csproj", "{56296CAB-76A9-4595-B5DB-DC8290B9B991}"
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "DataModelTests", "Chemistry\tests\DataModelTests\DataModelTests.csproj", "{56296CAB-76A9-4595-B5DB-DC8290B9B991}"
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "QSharpTests", "Chemistry\tests\ChemistryTests\QSharpTests.csproj", "{F723F015-C78C-46A2-BB9D-CD2FD3D1DDCD}"
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "Standard", "Standard\src\Standard.csproj", "{4EE69CC7-1158-49A2-A28F-9443B06D4A32}"
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "SerializationTests", "Chemistry\tests\SerializationTests\SerializationTests.csproj", "{364D11CE-AB4E-4727-ADA7-EFF3DCD92096}"
EndProject
Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "BroombridgeExamples", "BroombridgeExamples", "{F25F3396-EDE5-4A9F-A428-643EB138F00F}"
Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "TestData\Broombridge", "TestData\Broombridge", "{F25F3396-EDE5-4A9F-A428-643EB138F00F}"
ProjectSection(SolutionItems) = preProject
Chemistry\tests\BroombridgeExamples\broombridge_v0.1.yaml = Chemistry\tests\BroombridgeExamples\broombridge_v0.1.yaml
Chemistry\tests\BroombridgeExamples\broombridge_v0.2.yaml = Chemistry\tests\BroombridgeExamples\broombridge_v0.2.yaml
Chemistry\tests\BroombridgeExamples\hydrogen_0.1.yaml = Chemistry\tests\BroombridgeExamples\hydrogen_0.1.yaml
Chemistry\tests\BroombridgeExamples\hydrogen_0.2.yaml = Chemistry\tests\BroombridgeExamples\hydrogen_0.2.yaml
Chemistry\tests\BroombridgeExamples\LiH_0.1.yaml = Chemistry\tests\BroombridgeExamples\LiH_0.1.yaml
Chemistry\tests\BroombridgeExamples\LiH_0.2.yaml = Chemistry\tests\BroombridgeExamples\LiH_0.2.yaml
Chemistry\tests\TestData\Broombridge\broombridge_v0.1.yaml = Chemistry\tests\TestData\Broombridge\broombridge_v0.1.yaml
Chemistry\tests\TestData\Broombridge\broombridge_v0.2.yaml = Chemistry\tests\TestData\Broombridge\broombridge_v0.2.yaml
Chemistry\tests\TestData\Broombridge\hydrogen_0.1.yaml = Chemistry\tests\TestData\Broombridge\hydrogen_0.1.yaml
Chemistry\tests\TestData\Broombridge\hydrogen_0.2.yaml = Chemistry\tests\TestData\Broombridge\hydrogen_0.2.yaml
Chemistry\tests\TestData\Broombridge\LiH_0.1.yaml = Chemistry\tests\TestData\Broombridge\LiH_0.1.yaml
Chemistry\tests\TestData\Broombridge\LiH_0.2.yaml = Chemistry\tests\TestData\Broombridge\LiH_0.2.yaml
EndProjectSection
EndProject
Project("{9A19103F-16F7-4668-BE54-9A1E7A4F7556}") = "SamplesTests", "Chemistry\tests\SamplesTests\SamplesTests.csproj", "{2A0E61DB-7187-4359-B5C7-C30FCB1D6800}"
EndProject
Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "Chemistry", "Chemistry", "{9DBAD085-1238-4575-B4D4-6D693FD659AD}"
EndProject
Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "src", "src", "{A6FCF729-0408-4884-8D8D-D4BD5CB951A9}"
EndProject
Project("{FAE04EC0-301F-11D3-BF4B-00C04F79EFBC}") = "Tools", "Chemistry\src\Tools\Tools.csproj", "{196C66C9-6FE3-41C8-A04A-748A42699C23}"
EndProject
Global
GlobalSection(SolutionConfigurationPlatforms) = preSolution
Debug|Any CPU = Debug|Any CPU
@ -68,14 +72,14 @@ Global
{4EE69CC7-1158-49A2-A28F-9443B06D4A32}.Debug|Any CPU.Build.0 = Debug|Any CPU
{4EE69CC7-1158-49A2-A28F-9443B06D4A32}.Release|Any CPU.ActiveCfg = Release|Any CPU
{4EE69CC7-1158-49A2-A28F-9443B06D4A32}.Release|Any CPU.Build.0 = Release|Any CPU
{364D11CE-AB4E-4727-ADA7-EFF3DCD92096}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
{364D11CE-AB4E-4727-ADA7-EFF3DCD92096}.Debug|Any CPU.Build.0 = Debug|Any CPU
{364D11CE-AB4E-4727-ADA7-EFF3DCD92096}.Release|Any CPU.ActiveCfg = Release|Any CPU
{364D11CE-AB4E-4727-ADA7-EFF3DCD92096}.Release|Any CPU.Build.0 = Release|Any CPU
{2A0E61DB-7187-4359-B5C7-C30FCB1D6800}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
{2A0E61DB-7187-4359-B5C7-C30FCB1D6800}.Debug|Any CPU.Build.0 = Debug|Any CPU
{2A0E61DB-7187-4359-B5C7-C30FCB1D6800}.Release|Any CPU.ActiveCfg = Release|Any CPU
{2A0E61DB-7187-4359-B5C7-C30FCB1D6800}.Release|Any CPU.Build.0 = Release|Any CPU
{196C66C9-6FE3-41C8-A04A-748A42699C23}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
{196C66C9-6FE3-41C8-A04A-748A42699C23}.Debug|Any CPU.Build.0 = Debug|Any CPU
{196C66C9-6FE3-41C8-A04A-748A42699C23}.Release|Any CPU.ActiveCfg = Release|Any CPU
{196C66C9-6FE3-41C8-A04A-748A42699C23}.Release|Any CPU.Build.0 = Release|Any CPU
EndGlobalSection
GlobalSection(SolutionProperties) = preSolution
HideSolutionNode = FALSE
@ -86,8 +90,9 @@ Global
{E9688DB1-CECC-407E-A192-90CC07FC48CA} = {595D5855-8820-48D7-B5E1-9C88215A866A}
{56296CAB-76A9-4595-B5DB-DC8290B9B991} = {595D5855-8820-48D7-B5E1-9C88215A866A}
{F723F015-C78C-46A2-BB9D-CD2FD3D1DDCD} = {595D5855-8820-48D7-B5E1-9C88215A866A}
{364D11CE-AB4E-4727-ADA7-EFF3DCD92096} = {595D5855-8820-48D7-B5E1-9C88215A866A}
{2A0E61DB-7187-4359-B5C7-C30FCB1D6800} = {595D5855-8820-48D7-B5E1-9C88215A866A}
{A6FCF729-0408-4884-8D8D-D4BD5CB951A9} = {9DBAD085-1238-4575-B4D4-6D693FD659AD}
{196C66C9-6FE3-41C8-A04A-748A42699C23} = {A6FCF729-0408-4884-8D8D-D4BD5CB951A9}
EndGlobalSection
GlobalSection(ExtensibilityGlobals) = postSolution
SolutionGuid = {6869E5BF-551A-40F1-9B6B-D1B27A5676CB}

133
Chemistry/src/DataModel/Broombridge/BroombridgeSerializer.cs
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@ -1,133 +0,0 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
using System;
using System.Collections.Generic;
using System.Diagnostics;
using System.IO;
using System.Text;
using System.Linq;
using System.Text.RegularExpressions;
using YamlDotNet.Core;
using YamlDotNet.Serialization;
namespace Microsoft.Quantum.Chemistry.Broombridge
{
/// <summary>
/// Enumerable item for Broombridge version numbers.
/// </summary>
public enum VersionNumber
{
NotRecognized = -1, v0_1 = 0, v0_2 = 1
}
/// <summary>
/// Broombridge deserializers
/// </summary>
public static class Deserializers
{
/// <summary>
/// Dictionary from version number strings to version number types.
/// </summary>
internal static Dictionary<string, VersionNumber> VersionNumberDict = new Dictionary<string, VersionNumber>()
{
// https://github.com/Microsoft/Quantum/blob/master/Chemistry/Schema/broombridge-0.1.schema.json
{"0.1", VersionNumber.v0_1 },
{"broombridge-0.1.schema", VersionNumber.v0_1 },
// TODO: URL of 0.2 schema.
{"0.2", VersionNumber.v0_2 },
{"broombridge-0.2.schema", VersionNumber.v0_2 }
};
/// <summary>
/// Returns version number of Broombridge file.
/// </summary>
/// <param name="filename">Broombridge file address.</param>
/// <returns>Version number of Broombridge file</returns>
public static VersionNumber GetVersionNumber(string filename)
{
using (var reader = File.OpenText(filename))
{
var deserializer = new DeserializerBuilder().Build();
var data = deserializer.Deserialize<Dictionary<string, object>>(reader);
var schema = data["$schema"] as string;
VersionNumber versionNumber = VersionNumber.NotRecognized;
if(schema != null)
{
foreach (var kv in VersionNumberDict)
{
if (schema.Contains(kv.Key))
{
versionNumber = kv.Value;
break;
}
}
}
return versionNumber;
}
}
/// <summary>
/// Returns Broombridge deserialized into the current version data structure.
/// Data structure is automatically updated to the current Broombridge version.
/// </summary>
/// <param name="filename">Broombridge file address.</param>
/// <returns>Deserializer Broombridge data strauture.</returns>
public static Data DeserializeBroombridge(string filename)
{
VersionNumber versionNumber = GetVersionNumber(filename);
var output = new V0_2.Data();
if (versionNumber == VersionNumber.v0_1)
{
output = DataStructures.Update(Deserialize<V0_1.Data>(filename));
}
else if (versionNumber == VersionNumber.v0_2)
{
output = Deserialize<V0_2.Data>(filename);
}
else
{
throw new System.InvalidOperationException("Unrecognized Broombridge version number.");
}
return new Data(output);
}
/// <summary>
/// Generic deserializer from a file into a data structure of type `TData`.
/// </summary>
/// <typeparam name="TData">Type of data to be deserialized.</typeparam>
/// <param name="filename">Path to data to be deserialized.</param>
/// <returns></returns>
public static TData Deserialize<TData>(string filename)
{
using (var reader = File.OpenText(filename))
{
return new DeserializerBuilder()
.Build()
.Deserialize<TData>(reader);
}
}
}
/// <summary>
/// Broombridge serializers
/// </summary>
public static class Serializers
{
/// <summary>
/// Broombridge serializer
/// </summary>
/// <param name="filename">Broombridge filename to serialize</param>
/// <returns>Serialized Broombridge</returns>
public static void SerializeBroombridgev0_2(V0_2.Data data, string filename)
{
var stringBuilder = new StringBuilder();
var serializer = new Serializer();
stringBuilder.AppendLine(serializer.Serialize(data));
Console.WriteLine(stringBuilder);
Console.WriteLine("");
}
}
}

2
Chemistry/src/DataModel/DataModel.csproj
Просмотреть файл

@ -36,7 +36,7 @@
<PackageReference Include="Microsoft.Extensions.Logging.Console" Version="2.1.1" />
<PackageReference Include="Microsoft.Extensions.Logging.Debug" Version="2.1.1" />
<PackageReference Include="Newtonsoft.Json" Version="12.0.3" />
<PackageReference Include="YamlDotNet" Version="8.0.0" />
<PackageReference Include="YamlDotNet" Version="8.1.2" />
<PackageReference Include="Serilog.Extensions.Logging.File" Version="1.1.0" />
</ItemGroup>

32
Chemistry/src/DataModel/Extensions.cs
Просмотреть файл

@ -4,6 +4,8 @@
using System.Collections.Generic;
using System.Linq;
#nullable enable
namespace Microsoft.Quantum.Chemistry
{
using System;
@ -60,6 +62,14 @@ namespace Microsoft.Quantum.Chemistry
}
internal static TValue GetValueOrDefault<TKey, TValue>(
this Dictionary<TKey, TValue> dictionary, TKey key,
TValue defaultValue = default
) =>
dictionary.TryGetValue(key, out var value)
? value
: defaultValue;
#endregion
@ -218,6 +228,28 @@ namespace Microsoft.Quantum.Chemistry
/// <param name="array">Input array to clone.</param>
/// <returns>Clone of the input array.</returns>
public static TValue[] Clone<TValue>(this TValue[] array) => array.Select(el => el).ToArray();
/// <summary>
/// Searches base types of a given type to find the type that immediately derives from
/// <see href="System.Object" />.
/// </summary>
internal static Type GetBasestType(this Type t) =>
(t.BaseType == typeof(object) || t == typeof(object)) ? t : GetBasestType(t.BaseType);
internal static int[] ToZeroBasedIndices(this IEnumerable<int> indices) =>
indices.Select(idx => idx - 1).ToArray();
internal static int[] ToOneBasedIndices(this IEnumerable<int> indices) =>
indices.Select(idx => idx + 1).ToArray();
internal static IEnumerable<TOutput> SelectMaybe<TInput, TOutput>(
this IEnumerable<TInput> source, Func<TInput, TOutput?> selector
)
where TOutput : class =>
source.Select(selector).Where(output => output != null).Select(item => item!);
}
}

2
Chemistry/src/DataModel/Fermion/FermionHamiltonian.cs
Просмотреть файл

@ -14,7 +14,7 @@ namespace Microsoft.Quantum.Chemistry.Fermion
/// <summary>
/// Method for collecting all distinct system (orbital) indices.
/// </summary>
/// <param name="orbitalIntegral">Collate orbital indices from this orbital integral.</param>
/// <param name="index">Collate orbital indices from this orbital integral.</param>
public override void AddToSystemIndices(HermitianFermionTerm index)
{
foreach (var idx in index.Sequence)

10
Chemistry/src/DataModel/Fermion/FermionTerm.cs
Просмотреть файл

@ -25,6 +25,7 @@ namespace Microsoft.Quantum.Chemistry.Fermion
/// Index-ordered, where are raising(lowering) operators are in ascending(descending) order.
/// </description>
/// </item>
/// </list>
/// </summary>
public class FermionTerm : IndexOrderedSequence<int>
{
@ -44,7 +45,11 @@ namespace Microsoft.Quantum.Chemistry.Fermion
/// Construct instance from a normal-ordered sequence of ladder operators.
/// </summary>
/// <param name="ladderOperators">Normal-ordered sequence of ladder operators.</param>
public FermionTerm(IEnumerable<FermionOperator> ladderOperators, int setSign = 1 ) : base(ladderOperators, setSign) { }
/// <param name="coefficient">
/// Coefficient as the sign (<c>-1</c> or <c>+1</c>) of a ladder operator.
/// </param>
public FermionTerm(IEnumerable<FermionOperator> ladderOperators, int coefficient = 1)
: base(ladderOperators, coefficient) { }
#endregion
// This exists as a convenience function for creating fermion terms in samples.
@ -87,6 +92,3 @@ namespace Microsoft.Quantum.Chemistry.Fermion
}
}
}

10
Chemistry/src/DataModel/Fermion/HermitianFermionTerm.cs
Просмотреть файл

@ -6,8 +6,6 @@ using System.Linq;
using System.Collections.Generic;
using Microsoft.Quantum.Chemistry.LadderOperators;
using Microsoft.Quantum.Chemistry;
using Microsoft.Quantum.Chemistry;
namespace Microsoft.Quantum.Chemistry.Fermion
{
@ -32,6 +30,7 @@ namespace Microsoft.Quantum.Chemistry.Fermion
/// Hermitian, and is assumed to be implicitly summed with its Hermitian conjugate if not explicitly Hermitian.
/// </description>
/// </item>
/// </list>
/// </summary>
public class HermitianFermionTerm : FermionTerm, ITermIndex<TermType.Fermion, HermitianFermionTerm>
{
@ -53,7 +52,12 @@ namespace Microsoft.Quantum.Chemistry.Fermion
/// Constructs a Hermitian fermion term from a normal-ordered sequence of ladder operators.
/// </summary>
/// <param name="ladderOperators">Hermitian normal-ordered sequence of ladder operators.</param>
public HermitianFermionTerm(IEnumerable<FermionOperator> ladderOperators, int setSign = 1) : base(ladderOperators, setSign) {
/// <param name="coefficient">
/// Coefficient as the sign (<c>-1</c> or <c>+1</c>) of a ladder operator.
/// </param>
public HermitianFermionTerm(IEnumerable<FermionOperator> ladderOperators, int coefficient = 1)
: base(ladderOperators, coefficient)
{
NormalizeToCanonicalOrder();
}

33
Chemistry/src/DataModel/JsonSerialization/JsonHelper.cs
Просмотреть файл

@ -1,33 +0,0 @@
using System;
using System.Collections;
using System.Collections.Generic;
using System.Diagnostics;
using System.Text;
using Newtonsoft.Json;
using Microsoft.Quantum.Chemistry.OrbitalIntegrals;
using Microsoft.Quantum.Chemistry.LadderOperators;
// Main idea: We do not want to implement a general technique to serialize everything.
// We will create wrapper classes around the specific objects we want to serialize.
// Serialize Ladder operators: Int and SpinOrbital type.
// Serialize Hamiltonian: Fermion type.
namespace Microsoft.Quantum.Chemistry.Json
{
internal static class TypeExtensions
{
/// <summary>
/// Searches base types of a given type to find the type that immediately derives from
/// <see href="System.Object" />.
/// </summary>
internal static Type GetBasestType(this Type t) =>
(t.BaseType == typeof(object) || t == typeof(object)) ? t : GetBasestType(t.BaseType);
}
}

6
Chemistry/src/DataModel/LadderOperator/IndexOrderedSequence.cs
Просмотреть файл

@ -45,7 +45,11 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
/// Constructs an instance from a normal-ordered sequence of ladder operators.
/// </summary>
/// <param name="ladderOperators">Normal-ordered sequence of ladder operators.</param>
public IndexOrderedSequence(IEnumerable<LadderOperator<TIndex>> ladderOperators, int setSign = 1) : base(ladderOperators, setSign)
/// <param name="coefficient">
/// Coefficient as the sign (<c>-1</c> or <c>+1</c>) of a ladder operator.
/// </param>
public IndexOrderedSequence(IEnumerable<LadderOperator<TIndex>> ladderOperators, int coefficient = 1)
: base(ladderOperators, coefficient)
{
NormalizeToIndexOrder();
}

52
Chemistry/src/DataModel/LadderOperator/LadderSequence.cs
Просмотреть файл

@ -85,22 +85,27 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
}
/// <summary>
/// Construct instance from sequence of ladder operators.
/// Construct instance from sequence of ladder operators.
/// </summary>
/// <param name="setSequence">Sequence of ladder operators.</param>
public LadderSequence(IEnumerable<LadderOperator<TIndex>> setSequence, int setCoefficient = 1)
/// <param name="coefficient">
/// Coefficient as the sign (<c>-1</c> or <c>+1</c>) of a ladder operator.
/// </param>
public LadderSequence(IEnumerable<LadderOperator<TIndex>> setSequence, int coefficient = 1)
{
Sequence = setSequence.ToList();
Coefficient = setCoefficient;
Coefficient = coefficient;
}
// This exists as a convenience function for creating fermion terms in samples.
/// <summary>
/// Implicit operator for creating a Ladder operator.
/// Implicit operator for creating a Ladder operator.
/// </summary>
/// <param name="setOperator">Tuple where the first parameter
/// is the raising or lowering index, and the second parameter
/// is the position index of the ladder operator.</param>
/// <param name="setSequence">
/// Tuple where the first parameter
/// is the raising or lowering index, and the second parameter
/// is the position index of the ladder operator.
/// </param>
public static implicit operator LadderSequence<TIndex>((RaisingLowering, TIndex)[] setSequence)
{
return new LadderSequence<TIndex>(setSequence.Select(o => new LadderOperator<TIndex>(o)));
@ -128,14 +133,13 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
{
throw new System.ArgumentException(
$"Number of terms provided is `{length}` and must be of even length."
);
);
}
LadderOperator<TIndex> GetLadderOperator(TIndex index, int position)
{
var ladderOperatorData = (position < length / 2 ? RaisingLowering.u : RaisingLowering.d, index);
return new LadderOperator<TIndex>(ladderOperatorData);
}
Sequence = indices.Select(GetLadderOperator).ToList();
Sequence = indices.Select(
(index, position) => new LadderOperator<TIndex>(
position < length / 2 ? RaisingLowering.u : RaisingLowering.d, index
)
).ToList();
}
#endregion
@ -147,7 +151,10 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
/// Returns <c>true</c> this condition is satisfied.
/// Returns <c>false</c> otherwise.
/// </returns>
public bool IsInNormalOrder() => Sequence.Count() == 0 ? true : Sequence.Select(o => (int)o.Type).IsInAscendingOrder();
public bool IsInNormalOrder() =>
Sequence.Count() == 0 ||
Sequence.Select(o => (int)o.Type).IsInAscendingOrder();
#endregion
/// <summary>
@ -168,11 +175,11 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
/// <summary>
/// Concatenates two Fermion terms.
/// </summary>
/// <param name="left">Left <see cref="LadderSequence"/> <c>x</c>.</param>
/// <param name="right">Right <see cref="LadderSequence"/> <c>y</c>.</param>
/// <param name="left">Left <see cref="LadderSequence{TIndex}"/> <c>x</c>.</param>
/// <param name="right">Right <see cref="LadderSequence{TIndex}"/> <c>y</c>.</param>
/// <returns>
/// Returns new <see cref="LadderSequence"/> <c>xy</c> where coefficients and
/// LadderOperatorSequences are multipled together.
/// Returns new <see cref="LadderSequence{TIndex}"/> <c>xy</c> where coefficients and
/// LadderOperatorSequences are multipled together.
/// </returns>
// TODO: May decide to overload the * operator.
public LadderSequence<TIndex> Multiply(
@ -181,8 +188,8 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
=> new LadderSequence<TIndex>(left.Sequence.Concat(right.Sequence), left.Coefficient * right.Coefficient);
/// <summary>
/// Counts the number of unique system indices across all <see cref="LadderOperator"/> terms
/// in a <see cref="LadderSequence"/>
/// Counts the number of unique system indices across all <see cref="LadderOperator{TIndex}"/> terms
/// in a <see cref="LadderSequence{TIndex}"/>
/// </summary>
/// <returns>Number of unique system indices.</returns>
public int UniqueIndices() => Sequence.Select(o => o.Index).Distinct().Count();
@ -269,6 +276,3 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
#endregion
}
}

7
Chemistry/src/DataModel/LadderOperator/NormalOrderedSequence.cs
Просмотреть файл

@ -36,7 +36,12 @@ namespace Microsoft.Quantum.Chemistry.LadderOperators
/// Construct instance from a normal-ordered sequence of ladder operators.
/// </summary>
/// <param name="ladderOperators">Normal-ordered sequence of ladder operators.</param>
public NormalOrderedSequence(IEnumerable<LadderOperator<TIndex>> ladderOperators, int setSign = 1) : base(ladderOperators, setSign) => ThrowExceptionIfNotInNormalOrder();
/// <param name="coefficient">
/// Coefficient as the sign (<c>-1</c> or <c>+1</c>) of a ladder operator.
/// </param>
public NormalOrderedSequence(IEnumerable<LadderOperator<TIndex>> ladderOperators, int coefficient = 1)
: base(ladderOperators, coefficient) =>
ThrowExceptionIfNotInNormalOrder();
#endregion
#region Ordering testers

66
Chemistry/src/DataModel/OrbitalIntegral/Indices.cs Normal file
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@ -0,0 +1,66 @@
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Linq;
using System.Collections.Generic;
using Microsoft.Quantum.Chemistry;
using Microsoft.Quantum.Chemistry.LadderOperators;
namespace Microsoft.Quantum.Chemistry.OrbitalIntegrals
{
internal static class IndexConventionConversions
{
internal static int[] ConvertIndices(
IEnumerable<int> indices,
OrbitalIntegral.Convention from,
OrbitalIntegral.Convention to
) =>
(from, to) switch
{
(OrbitalIntegral.Convention.Mulliken, OrbitalIntegral.Convention.Dirac) =>
ConvertMullikenToDirac(indices),
(OrbitalIntegral.Convention.Dirac, OrbitalIntegral.Convention.Mulliken) =>
ConvertDiracToMulliken(indices),
_ when from == to => indices.ToArray(),
_ => throw new ArgumentException($"Conversion from {from} to {to} not currently supported.")
};
private static int[] ConvertMullikenToDirac(IEnumerable<int> indices) =>
indices.Count() switch
{
2 => indices.Select(o => o).ToArray(),
4 => new int[]
{
indices.ElementAt(0),
indices.ElementAt(2),
indices.ElementAt(3),
indices.ElementAt(1)
},
_ => throw new System.ArgumentException(
$"Got indices [{String.Join(", ", indices)}], but Mulliken convention for not 2 or 4 indices is not defined."
)
};
private static int[] ConvertDiracToMulliken(IEnumerable<int> indices) =>
indices.Count() switch
{
2 => indices.Select(o => o).ToArray(),
4 => new int[]
{
indices.ElementAt(0),
indices.ElementAt(3),
indices.ElementAt(1),
indices.ElementAt(2)
},
_ => throw new System.ArgumentException(
$"Got indices [{String.Join(", ", indices)}], but Dirac convention for not 2 or 4 indices is not defined."
)
};
}
}

29
Chemistry/src/DataModel/OrbitalIntegral/OrbitalIntegral.cs
Просмотреть файл

@ -8,6 +8,8 @@ using System.Collections.Generic;
using Microsoft.Quantum.Chemistry;
using Microsoft.Quantum.Chemistry.LadderOperators;
using static Microsoft.Quantum.Chemistry.OrbitalIntegrals.IndexConventionConversions;
namespace Microsoft.Quantum.Chemistry.OrbitalIntegrals
{
using static Microsoft.Quantum.Chemistry.Extensions;
@ -64,31 +66,8 @@ namespace Microsoft.Quantum.Chemistry.OrbitalIntegrals
/// <param name="convention">Convention for ordering of orbital indices.</param>
public OrbitalIntegral(IEnumerable<int> orbitalIndices, double coefficient, Convention convention = Convention.Mulliken)
{
if (convention == Convention.Mulliken)
{
if (orbitalIndices.Count() == 2)
{
OrbitalIndices = orbitalIndices.Select(o => o).ToArray();
}
else if (orbitalIndices.Count() == 4)
{
var p = orbitalIndices.ElementAt(0);
var q = orbitalIndices.ElementAt(2);
var r = orbitalIndices.ElementAt(3);
var s = orbitalIndices.ElementAt(1);
OrbitalIndices = new int[] { p, q, r, s };
}
else
{
throw new System.ArgumentException("Mulliken convention for not 2 or 4 indices is not defined.");
}
Coefficient = coefficient;
}
else
{
OrbitalIndices = orbitalIndices.ToArray();
Coefficient = coefficient;
}
OrbitalIndices = ConvertIndices(orbitalIndices, convention, Convention.Dirac);
Coefficient = coefficient;
}
public TermType.OrbitalIntegral TermType

1
Chemistry/src/DataModel/OrbitalIntegral/OrbitalIntegralHamiltonian.cs
Просмотреть файл

@ -58,6 +58,7 @@ namespace Microsoft.Quantum.Chemistry.OrbitalIntegrals
SystemIndices.Add(idx);
}
}
}

126
Chemistry/src/DataModel/ProblemDescription/ElectronicStructureProblem.cs Normal file
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@ -0,0 +1,126 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using System.Collections.Generic;
using Microsoft.Quantum.Chemistry.Broombridge;
using Microsoft.Quantum.Chemistry.Fermion;
using Microsoft.Quantum.Chemistry.OrbitalIntegrals;
namespace Microsoft.Quantum.Chemistry
{
public static class QuantityExtensions
{
public static Quantity<TValue> WithUnits<TValue>(this TValue value, string units) =>
new Quantity<TValue>
{
Units = units,
Value = value
};
}
public interface IHasUnits
{
public string Units { get; set; }
}
public interface IHasMetadata
{
public Dictionary<string, object> Metadata { get; set; }
}
public struct Quantity<TValue> : IHasUnits
{
public string Units { get ; set; }
public TValue Value { get; set; }
}
public struct BoundedQuantity<TValue> : IHasUnits
where TValue : struct
{
public string Units { get ; set; }
public TValue? Value { get; set; }
public TValue Lower { get; set; }
public TValue Upper { get; set; }
}
public struct BasisSet
{
public string Type { get; set; }
public string Name { get; set; }
}
public struct Geometry : IHasUnits
{
public string Units { get ; set; }
public string CoordinateSystem { get; set; }
public string Symmetry { get; set; }
public List<Dictionary<string, object>> Atoms { get; set; }
}
/// <summary>
/// Represents an electronic structure problem.
/// </summary>
/// <remarks>
/// This type is agnostic with respect to serialization formats, and is a proper subset of
/// all currently supported formats such that all current serialization formats should correctly
/// serialize and deserialize to this type.
///
/// Fields and properties that can be missing are explicitly marked as nullable.
/// </remarks>
public class ElectronicStructureProblem : IHasMetadata
{
#region Metadata
/// <summary>
/// Represents any additional metadata about this electronic structure problem.
/// </summary>
public Dictionary<string, object> Metadata { get; set; } = new Dictionary<string, object>();
public Quantity<double> EnergyOffset { get; set; }
public Quantity<double> CoulombRepulsion { get; set; }
/// <summary>
/// The self-consistent field energy for this electronic structure problem.
/// If no energy SCF is provided or known, may be <c>null</c>.
/// </summary>
public Quantity<double>? ScfEnergy { get; set; }
public Quantity<double>? ScfEnergyOffset { get; set; }
/// <summary>
/// The full configuration interaction energy for this electronic structure problem.
/// If the FCI energy is known only to be bounded with in an interval,
/// the <see cref="BoundedQuantity{TValue}.Value" /> property may be <c>null</c>,
/// while if not even a bound is known, this property itself may be <c>null</c>.
/// </summary>
public BoundedQuantity<double>? FciEnergy { get; set; }
public BasisSet? BasisSet { get; set; }
public int NOrbitals { get; set; }
public int NElectrons { get; set; }
public Geometry? Geometry { get; set; }
#endregion
/// <summary>
/// Hamiltonian represented by orbital integrals.
/// </summary>
public OrbitalIntegralHamiltonian OrbitalIntegralHamiltonian { get; set; }
/// <summary>
/// Optional collection of trial wavefunctions.
/// </summary>
public Dictionary<string, FermionWavefunction<SpinOrbital>>? InitialStates { get; set; }
}
}

3
Chemistry/src/DataModel/Properties/AssemblyInfo.cs Normal file
Просмотреть файл

@ -0,0 +1,3 @@
using System.Runtime.CompilerServices;
[assembly: InternalsVisibleTo("Microsoft.Quantum.Chemistry.Tests.CSharp" + SigningConstants.PUBLIC_KEY)]

59
Chemistry/src/DataModel/Broombridge/BroombridgeData.cs → Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeData.cs
Просмотреть файл

@ -1,6 +1,6 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.Diagnostics;
@ -20,6 +20,10 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
/// <summary>
/// Latest Broombridge format.
/// </summary>
[Obsolete(
"Please use collections of ElectronicStructureProblem instead.",
error: false
)]
public class Data
{
/// <summary>
@ -71,6 +75,10 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
/// <summary>
/// Electronic structure problem instance.
/// </summary>
[Obsolete(
"Please use ElectronicStructureProblem instead.",
error: false
)]
public struct ProblemDescription
{
/// <summary>
@ -112,55 +120,8 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = V0_2.ToOrbitalIntegralHamiltonian(problem),
Wavefunctions = new Dictionary<string, FermionWavefunction<SpinOrbital>>()
Wavefunctions = problem.InitialStates?.FromBroombridgeV0_2() ?? new Dictionary<string, FermionWavefunction<SpinOrbital>>()
};
foreach (var initialState in problem.InitialStates)
{
var finalState = new FermionWavefunction<SpinOrbital>();
var (method, energy, outputState) = V0_2.ToWavefunction(initialState);
var setMethod = V0_2.ParseInitialStateMethod(initialState.Method);
var setEnergy = energy;
if (setMethod == StateType.SparseMultiConfigurational)
{
var mcfData = (SparseMultiCFWavefunction<SpinOrbital>)outputState;
finalState = new FermionWavefunction<SpinOrbital>(
mcfData.Excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
)));
}
else if (setMethod == StateType.UnitaryCoupledCluster)
{
var uccData = (UnitaryCCWavefunction<SpinOrbital>)outputState;
var reference = uccData.Reference;
var excitations = uccData.Excitations;
finalState = new FermionWavefunction<SpinOrbital>(
reference.ToIndices(),
excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
))
);
}
else
{
throw new System.ArgumentException($"Wavefunction type {setMethod} not recognized");
}
finalState.Method = setMethod;
finalState.Energy = setEnergy;
problemDescription.Wavefunctions.Add(initialState.Label, finalState);
}
return problemDescription;
}
}

143
Chemistry/src/DataModel/Broombridge/BroombridgeDataStructurev0.1.cs → Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeDataStructurev0.1.cs
Просмотреть файл

@ -1,6 +1,8 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.Diagnostics;
@ -14,14 +16,120 @@ using YamlDotNet.Serialization;
using Microsoft.Quantum.Chemistry.OrbitalIntegrals;
using Microsoft.Quantum.Chemistry.LadderOperators;
using static Microsoft.Quantum.Chemistry.OrbitalIntegrals.IndexConventionConversions;
namespace Microsoft.Quantum.Chemistry.Broombridge
{
internal static class BroombridgeExtensionsV0_1
{
internal static Broombridge.V0_1.SimpleQuantity ToBroombridgeV0_1(this Quantity<double> quantity) =>
new Broombridge.V0_1.SimpleQuantity
{
Units = quantity.Units,
Value = quantity.Value
};
internal static Broombridge.V0_1.BoundedQuantity ToBroombridgeV0_1(this BoundedQuantity<double> quantity) =>
new Broombridge.V0_1.BoundedQuantity
{
Units = quantity.Units,
Value = quantity.Value,
Lower = quantity.Lower,
Upper = quantity.Upper
};
internal static Quantity<double> FromBroombridgeV0_1(this Broombridge.V0_1.SimpleQuantity quantity) =>
new Quantity<double>
{
Units = quantity.Units,
Value = quantity.Value
};
internal static BoundedQuantity<double> FromBroombridgeV0_1(this Broombridge.V0_1.BoundedQuantity quantity) =>
new BoundedQuantity<double>
{
Units = quantity.Units,
Value = quantity.Value,
Lower = quantity.Lower,
Upper = quantity.Upper
};
internal static BasisSet FromBroombridgeV0_1(this Broombridge.V0_1.BasisSet basisSet) =>
new BasisSet
{
Name = basisSet.Name,
Type = basisSet.Type
};
internal static Geometry FromBroombridgeV0_1(this Broombridge.V0_1.Geometry geometry) =>
new Geometry
{
Atoms = geometry.Atoms,
CoordinateSystem = geometry.CoordinateSystem,
Symmetry = geometry.Symmetry,
Units = geometry.Units
};
internal static V0_1.Geometry ToBroombridgeV0_1(this Geometry geometry) =>
new V0_1.Geometry
{
Atoms = geometry.Atoms,
CoordinateSystem = geometry.CoordinateSystem,
Symmetry = geometry.Symmetry,
Units = geometry.Units
};
internal static V0_1.ArrayQuantity<long, double> ToBroombridgeV0_1(
this Dictionary<OrbitalIntegrals.OrbitalIntegral, DoubleCoeff> terms
) =>
new V0_1.ArrayQuantity<long, double>()
{
Format = "sparse",
Units = "hartree",
Values = terms.Select(term => (
ConvertIndices(
term
.Key
.ToCanonicalForm()
.OrbitalIndices,
OrbitalIntegral.Convention.Dirac,
OrbitalIntegral.Convention.Mulliken
)
.ToOneBasedIndices()
.Select(idx => (long)idx)
.ToArray(),
term.Value.Value
)).ToList()
};
internal static V0_1.HamiltonianData ToBroombridgeV0_1(this OrbitalIntegralHamiltonian hamiltonian) =>
new V0_1.HamiltonianData
{
OneElectronIntegrals = hamiltonian
.Terms[TermType.OrbitalIntegral.OneBody]
.ToBroombridgeV0_1(),
TwoElectronIntegrals = hamiltonian
.Terms[TermType.OrbitalIntegral.TwoBody]
.ToBroombridgeV0_1()
};
internal static V0_1.IntegralSet ToBroombridgeV0_1(this ElectronicStructureProblem problem) =>
throw new NotImplementedException("Not yet implemented.");
}
/// <summary>
/// Broombridge v0.1 format
/// </summary>
#region Broombridge v0.1 format
public static class V0_1
{
public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/master/Chemistry/Schema/broombridge-0.1.schema.json";
public struct Data
{
@ -51,7 +159,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
public Dictionary<string, object> Metadata { get; set; }
[YamlMember(Alias = "basis_set", ApplyNamingConventions = false)]
public BasisSet BasisSet { get; set; }
public BasisSet? BasisSet { get; set; }
[YamlMember(Alias = "geometry", ApplyNamingConventions = false)]
public Geometry Geometry { get; set; }
@ -80,10 +188,6 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
[YamlMember(Alias = "hamiltonian", ApplyNamingConventions = false)]
public HamiltonianData Hamiltonian { get; set; }
// FIXME: actually specify what initial_state_suggestions looks like.
//[YamlMember(Alias = "initial_state_suggestions", ApplyNamingConventions = false)]
//public List<Dictionary<string, object>> InitialStateSuggestions { get; set; }
[YamlMember(Alias = "initial_state_suggestions", ApplyNamingConventions = false)]
public List<SuggestedState> SuggestedState { get; set; }
}
@ -141,19 +245,12 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
Value = dict[kind];
switch (kind.ToLowerInvariant())
Kind = kind.ToLowerInvariant() switch
{
case "arxiv":
Kind = BibliographyKind.arXiv;
break;
case "doi":
Kind = BibliographyKind.DOI;
break;
default:
Kind = BibliographyKind.URL;
break;
}
"arxiv" => BibliographyKind.arXiv,
"doi" => BibliographyKind.DOI,
_ => BibliographyKind.URL
};
}
@ -170,7 +267,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
}
}
public struct BasisSet
public class BasisSet
{
[YamlMember(Alias = "type", ApplyNamingConventions = false)]
public string Type { get; set; }
@ -181,7 +278,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
public class HasUnits
{
[YamlMember(Alias = "units", ApplyNamingConventions = false)]
[YamlMember(Alias = "units", ApplyNamingConventions = false, DefaultValuesHandling = DefaultValuesHandling.Preserve)]
// FIXME: make this an enum of allowed units.
public string Units { get; set; }
}
@ -204,7 +301,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
[YamlMember(Alias = "particle_hole_representation", ApplyNamingConventions = false)]
// TODO: Placeholder object for ParticleHoleRepresentation, which we do not
// yet support.
public ArrayQuantity<object, object> ParticleHoleRepresentation { get; set; }
public ArrayQuantity<object, object>? ParticleHoleRepresentation { get; set; }
[YamlMember(Alias = "one_electron_integrals", ApplyNamingConventions = false)]
public ArrayQuantity<long, double> OneElectronIntegrals { get; set; }
@ -216,7 +313,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
public class SimpleQuantity : HasUnits
{
[YamlMember(Alias = "value", ApplyNamingConventions = false)]
[YamlMember(Alias = "value", ApplyNamingConventions = false, SerializeAs = typeof(double))]
public double Value { get; set; }
}
@ -319,4 +416,4 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
}
#endregion
}
}

164
Chemistry/src/DataModel/Broombridge/BroombridgeDataStructurev0.2.cs → Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeDataStructurev0.2.cs
Просмотреть файл

@ -1,6 +1,8 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.Diagnostics;
@ -31,6 +33,127 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
using HamiltonianData = V0_1.HamiltonianData;
using BoundedQuantity = V0_1.BoundedQuantity;
internal static class BroombridgeExtensionsV0_2
{
// NB: V0_2 and V0_1 use the same format for quantities.
internal static Broombridge.V0_1.SimpleQuantity ToBroombridgeV0_2(this Quantity<double> quantity) =>
quantity.ToBroombridgeV0_1();
internal static Broombridge.V0_1.BoundedQuantity ToBroombridgeV0_2(this BoundedQuantity<double> quantity) =>
quantity.ToBroombridgeV0_1();
// NB: Broombridge v0.2 uses the same serialization format
// for Geometry as 0.1.
internal static V0_1.Geometry ToBroombridgeV0_2(
this Microsoft.Quantum.Chemistry.Geometry geometry
) =>
geometry.ToBroombridgeV0_1();
internal static V0_2.ProblemDescription ToBroombridgeV0_2(
this ElectronicStructureProblem problem
) => new V0_2.ProblemDescription
{
BasisSet = problem.BasisSet != null
? new V0_1.BasisSet
{
Name = problem.BasisSet?.Name,
Type = problem.BasisSet?.Type
}
: null,
CoulombRepulsion = problem.CoulombRepulsion.ToBroombridgeV0_2(),
EnergyOffset = problem.EnergyOffset.ToBroombridgeV0_2(),
FciEnergy = problem.FciEnergy?.ToBroombridgeV0_2(),
Geometry = problem.Geometry?.ToBroombridgeV0_2(),
Hamiltonian = problem.OrbitalIntegralHamiltonian.ToBroombridgeV0_1(),
InitialStates = problem.InitialStates?.ToBroombridgeV0_2(),
Metadata = problem.Metadata,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
ScfEnergy = problem.ScfEnergy?.ToBroombridgeV0_2(),
ScfEnergyOffset = problem.ScfEnergyOffset?.ToBroombridgeV0_2()
};
internal static List<V0_2.State> ToBroombridgeV0_2(
this Dictionary<string, FermionWavefunction<SpinOrbital>> states
) =>
states
.Select(state => new V0_2.State
{
Label = state.Key,
Energy = new SimpleQuantity
{
Value = state.Value.Energy,
Units = "hartree" // FIXME
},
Method = state.Value.Method switch
{
StateType.SingleConfigurational => V0_2.UpdaterStrings.SingleConfigurational,
StateType.SparseMultiConfigurational => V0_2.UpdaterStrings.SparseMultiConfigurational,
StateType.UnitaryCoupledCluster => V0_2.UpdaterStrings.UnitaryCoupledCluster,
_ => "default"
}
// FIXME: add Superposition and ClusterOperator.
})
.ToList();
internal static Dictionary<string, Fermion.FermionWavefunction<OrbitalIntegrals.SpinOrbital>>
FromBroombridgeV0_2(
this IEnumerable<V0_2.State> initialStates
)
{
var wavefunctions = new Dictionary<string, Fermion.FermionWavefunction<OrbitalIntegrals.SpinOrbital>>();
foreach (var initialState in initialStates ?? new List<V0_2.State>())
{
var (method, energy, outputState) = V0_2.ToWavefunction(initialState);
var finalState = new FermionWavefunction<SpinOrbital>()
{
Energy = energy
};
var setMethod = V0_2.ParseInitialStateMethod(initialState.Method);
if (setMethod == StateType.SparseMultiConfigurational)
{
var mcfData = (SparseMultiCFWavefunction<SpinOrbital>)outputState;
finalState = new FermionWavefunction<SpinOrbital>(
mcfData.Excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
)));
}
else if (setMethod == StateType.UnitaryCoupledCluster)
{
var uccData = (UnitaryCCWavefunction<SpinOrbital>)outputState;
var reference = uccData.Reference;
var excitations = uccData.Excitations;
finalState = new FermionWavefunction<SpinOrbital>(
reference.ToIndices(),
excitations
.Select(o => (
o.Key.ToIndices().ToArray(),
o.Value.Real
))
);
}
else
{
throw new System.ArgumentException($"Wavefunction type {setMethod} not recognized");
}
finalState.Method = setMethod;
wavefunctions.Add(initialState.Label, finalState);
}
return wavefunctions;
}
}
/// <summary>
/// Broombridge v0.2 format.
@ -44,14 +167,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
#region Broombridge v0.2 format
public static class V0_2
{
// Lower-case invariant dictionary key comparer.
private static Dictionary<string, StateType> StateTypeDictionary = new Dictionary<string, StateType>(StringComparer.OrdinalIgnoreCase)
{
{ "single_configurational", StateType.SingleConfigurational },
{ "sparse_multi_configurational", StateType.SparseMultiConfigurational },
{ "unitary_coupled_cluster", StateType.UnitaryCoupledCluster }
};
public static string SchemaUrl = "https://raw.githubusercontent.com/microsoft/Quantum/master/Chemistry/Schema/broombridge-0.2.schema.json";
internal static class UpdaterStrings
{
public const string SingleConfigurational = "single_configurational";
@ -60,9 +176,21 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
public const string VersionNumber = "0.2";
}
// Lower-case invariant dictionary key comparer.
private static Dictionary<string, StateType> StateTypeDictionary = new Dictionary<string, StateType>(StringComparer.OrdinalIgnoreCase)
{
[UpdaterStrings.SingleConfigurational] = StateType.SingleConfigurational,
[UpdaterStrings.SparseMultiConfigurational] = StateType.SparseMultiConfigurational,
[UpdaterStrings.UnitaryCoupledCluster] = StateType.UnitaryCoupledCluster
};
// Root of Broombridge data structure
public struct Data
{
public static readonly Format DefaultFormat = new Broombridge.V0_1.Format
{
Version = "0.2"
};
[YamlMember(Alias = "$schema", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "$schema")]
@ -94,11 +222,11 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
[YamlMember(Alias = "basis_set", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "basis_set")]
public BasisSet BasisSet { get; set; }
public BasisSet? BasisSet { get; set; }
[YamlMember(Alias = "geometry", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "geometry")]
public Geometry Geometry { get; set; }
public Geometry? Geometry { get; set; }
[YamlMember(Alias = "coulomb_repulsion", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "coulomb_repulsion")]
@ -106,15 +234,15 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
[YamlMember(Alias = "scf_energy", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "scf_energy")]
public SimpleQuantity ScfEnergy { get; set; }
public SimpleQuantity? ScfEnergy { get; set; }
[YamlMember(Alias = "scf_energy_offset", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "scf_energy_offset")]
public SimpleQuantity ScfEnergyOffset { get; set; }
public SimpleQuantity? ScfEnergyOffset { get; set; }
[YamlMember(Alias = "fci_energy", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "fci_energy")]
public BoundedQuantity FciEnergy { get; set; }
public BoundedQuantity? FciEnergy { get; set; }
[YamlMember(Alias = "n_orbitals", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "n_orbitals")]
@ -134,7 +262,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
[YamlMember(Alias = "initial_state_suggestions", ApplyNamingConventions = false)]
[JsonProperty(PropertyName = "initial_state_suggestions")]
public List<State> InitialStates { get; set; }
public List<State>? InitialStates { get; set; }
}
@ -204,7 +332,9 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
/// <param name="state">String in method field.</param>
/// <returns>The initial state preparation algorithm described by the given method.</returns>
internal static StateType ParseInitialStateMethod(string state) =>
StateTypeDictionary.ContainsKey(state) ? StateTypeDictionary[state] : StateType.Default;
StateTypeDictionary.ContainsKey(state)
? StateTypeDictionary[state]
: StateType.Default;
// Parses MCF wavefunction.
@ -278,7 +408,7 @@ namespace Microsoft.Quantum.Chemistry.Broombridge
internal static (StateType, double, object) ToWavefunction(V0_2.State state)
{
StateType method = ParseInitialStateMethod(state.Method);
double energy = state.Energy != null ? state.Energy.Value : 0.0;
var energy = state.Energy?.Value ?? 0.0;
List<List<string>> superposition = state.Superposition ?? new List<List<string>>();
ClusterOperator clusterOperator = state.ClusterOperator;
object outputState;

270
Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeSerializer.cs Normal file
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@ -0,0 +1,270 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
using System;
using System.Collections.Generic;
using System.Diagnostics;
using System.IO;
using System.Text;
using System.Linq;
using System.Text.RegularExpressions;
using YamlDotNet.Core;
using YamlDotNet.Serialization;
using YamlDotNet.Core.Events;
namespace Microsoft.Quantum.Chemistry.Broombridge
{
/// <summary>
/// Enumerable item for Broombridge version numbers.
/// </summary>
public enum VersionNumber
{
NotRecognized = -1, v0_1 = 0, v0_2 = 1
}
public static class BroombridgeSerializer
{
public static IEnumerable<ElectronicStructureProblem> Deserialize(TextReader reader)
{
var data = Deserializers.DeserializeBroombridge(reader);
return data
.Raw
.ProblemDescriptions
.Select(
problem => new ElectronicStructureProblem
{
BasisSet = problem.BasisSet?.FromBroombridgeV0_1(),
CoulombRepulsion = problem.CoulombRepulsion.FromBroombridgeV0_1(),
Geometry = problem.Geometry?.FromBroombridgeV0_1(),
EnergyOffset = problem.EnergyOffset.FromBroombridgeV0_1(),
FciEnergy = problem.FciEnergy?.FromBroombridgeV0_1(),
InitialStates = problem.InitialStates?.FromBroombridgeV0_2(),
Metadata = problem.Metadata,
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = V0_2.ToOrbitalIntegralHamiltonian(problem),
ScfEnergy = problem.ScfEnergy?.FromBroombridgeV0_1(),
ScfEnergyOffset = problem.ScfEnergyOffset?.FromBroombridgeV0_1()
}
);
}
public static void Serialize(TextWriter writer, IEnumerable<ElectronicStructureProblem> problems)
{
Serializers.SerializeBroombridgev0_2(
new Broombridge.V0_2.Data
{
// TODO: fix additional properties by converting IEnumerable<ESP> to
// new problem collection class.
Bibliography = null,
Format = new V0_1.Format
{
Version = "0.2"
},
Generator = new V0_1.Generator
{
Source = "qdk-chem",
Version = typeof(BroombridgeSerializer).Assembly.GetName().Version.ToString()
},
Schema = V0_2.SchemaUrl,
ProblemDescriptions = problems
.Select(
problem => problem.ToBroombridgeV0_2()
)
.ToList()
},
writer
);
}
}
/// <summary>
/// Broombridge deserializers
/// </summary>
[Obsolete(
"Please use BroombridgeSerializer instead.",
false
)]
public static class Deserializers
{
/// <summary>
/// Dictionary from version number strings to version number types.
/// </summary>
internal static Dictionary<string, VersionNumber> VersionNumberDict = new Dictionary<string, VersionNumber>()
{
// https://github.com/Microsoft/Quantum/blob/master/Chemistry/Schema/broombridge-0.1.schema.json
["0.1"] = VersionNumber.v0_1,
["broombridge-0.1.schema"] = VersionNumber.v0_1,
// TODO: URL of 0.2 schema.
["0.2"] = VersionNumber.v0_2,
["broombridge-0.2.schema"] = VersionNumber.v0_2
};
/// <summary>
/// Returns version number of a Broombridge file.
/// </summary>
/// <param name="filename">Path to a Broombridge file.</param>
/// <returns>Version number of Broombridge file</returns>
public static VersionNumber GetVersionNumber(string filename)
{
using var reader = File.OpenText(filename);
return GetVersionNumber(reader);
}
/// <summary>
/// Returns version number of a Broombridge file.
/// </summary>
/// <param name="reader">Stream for reading Broombridge data.</param>
/// <returns>Version number of Broombridge file</returns>
public static VersionNumber GetVersionNumber(TextReader reader)
{
var deserializer = new DeserializerBuilder().Build();
var data = deserializer.Deserialize<Dictionary<string, object>>(reader);
var schema = data["$schema"] as string;
VersionNumber versionNumber = VersionNumber.NotRecognized;
if(schema != null)
{
foreach (var kv in VersionNumberDict)
{
if (schema.Contains(kv.Key))
{
versionNumber = kv.Value;
break;
}
}
}
return versionNumber;
}
/// <summary>
/// Returns Broombridge deserialized into the current version data structure.
/// Data structure is automatically updated to the current Broombridge version.
/// </summary>
/// <param name="reader">Stream for reading Broombridge data.</param>
/// <returns>Deserializer Broombridge data structure.</returns>
public static Data DeserializeBroombridge(TextReader reader)
{
// We'll need the stream twice: once to get the version of
// Broombridge used to serialize the data,
// and again to actually deserialize once we know the right
// version. Since we can't actually duplicate the stream,
// we'll read into memory first, then use a string reader
// in both cases.
var rawData = reader.ReadToEnd();
var versionNumber = GetVersionNumber(new StringReader(rawData));
var stringReader = new StringReader(rawData);
return new Data(
versionNumber switch
{
VersionNumber.v0_1 => DataStructures.Update(
Deserialize<V0_1.Data>(stringReader)
),
VersionNumber.v0_2 => Deserialize<V0_2.Data>(stringReader),
_ => throw new System.InvalidOperationException(
"Unrecognized Broombridge version number."
)
}
);
}
/// <summary>
/// Returns Broombridge deserialized into the current version data structure.
/// Data structure is automatically updated to the current Broombridge version.
/// </summary>
/// <param name="filename">Path to a Broombridge file.</param>
/// <returns>Deserializer Broombridge data structure.</returns>
public static Data DeserializeBroombridge(string filename)
{
using var reader = File.OpenText(filename);
return DeserializeBroombridge(reader);
}
/// <summary>
/// Generic deserializer from a file into a data structure of type `TData`.
/// </summary>
/// <typeparam name="TData">Type of data to be deserialized.</typeparam>
/// <param name="reader">Stream for reading Broombridge data.</param>
/// <returns></returns>
public static TData Deserialize<TData>(TextReader reader) =>
new DeserializerBuilder()
.Build()
.Deserialize<TData>(reader);
/// <summary>
/// Generic deserializer from a file into a data structure of type `TData`.
/// </summary>
/// <typeparam name="TData">Type of data to be deserialized.</typeparam>
/// <param name="filename">Path to data to be deserialized.</param>
/// <returns></returns>
public static TData Deserialize<TData>(string filename)
{
using var reader = File.OpenText(filename);
return Deserialize<TData>(reader);
}
}
/// <summary>
/// Broombridge serializers
/// </summary>
public static class Serializers
{
/// <summary>
/// Broombridge serializer
/// </summary>
/// <param name="filename">Broombridge filename to serialize</param>
/// <returns>Serialized Broombridge</returns>
internal static void SerializeBroombridgev0_2(V0_2.Data data, string filename)
{
using var writer = new StreamWriter(File.OpenWrite(filename));
var stringBuilder = new StringBuilder();
var serializer = new Serializer();
stringBuilder.AppendLine(serializer.Serialize(data));
}
// <summary>
/// Broombridge serializer
/// </summary>
/// <param name="filename">Broombridge filename to serialize</param>
/// <returns>Serialized Broombridge</returns>
internal static void SerializeBroombridgev0_2(V0_2.Data data, TextWriter writer)
{
var stringBuilder = new StringBuilder();
var serializer =
new SerializerBuilder()
.ConfigureDefaultValuesHandling(DefaultValuesHandling.OmitNull)
.WithTypeConverter(new DoubleYamlConverter())
.Build();
writer.WriteLine(serializer.Serialize(data));
Console.WriteLine("");
}
}
/// <summary>
/// YAML type converter used to ensure that the double value <c>0</c>
/// in <c>"G17"</c> converts to <c>0.0</c> to help assist compatability
/// with dynamically typed languages.
/// </summary>
internal class DoubleYamlConverter : IYamlTypeConverter
{
/// <inheritdoc />
public bool Accepts(Type type) => type == typeof(double);
/// <inheritdoc />
public object ReadYaml(IParser parser, Type type) =>
Double.TryParse(parser.Consume<Scalar>()?.Value, out var value)
? value as object
: null;
/// <inheritdoc />
public void WriteYaml(IEmitter emitter, object value, Type type) =>
emitter.Emit(new Scalar(
null, null,
((double)value) == 0
? "0.0"
: ((double)value).ToString("G17"),
ScalarStyle.Any, true, false
));
}
}

2
Chemistry/src/DataModel/Broombridge/BroombridgeVersionUpdater.cs → Chemistry/src/DataModel/Serialization/Broombridge/BroombridgeVersionUpdater.cs
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@ -14,7 +14,7 @@ using YamlDotNet.Serialization;
namespace Microsoft.Quantum.Chemistry.Broombridge
{
public static partial class DataStructures
internal static partial class DataStructures
{
/// <summary>

11
Chemistry/src/DataModel/Serialization/Broombridge/README.md Normal file
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@ -0,0 +1,11 @@
# Broombridge Serialization Design
The C# files in this folder implement serialization and deserialization for Broombridge files, using the YamlDotNet package.
In particular, the data model used for loading from and saving to YAML is implemented by the `BroombridgeDataStructuresv0.1.cs` and `BroombridgeDataStructuresv0.2.cs` files.
These files define internal classes for use with YamlDotNet, and that then get converted into instances of the public `ElectronicStructureProblem` classes.
For compatibility with earlier versions of Broombridge, these files include full data models for historical Broombridge versions; where newer versions have not modified data structures, data models for later versions may have properties whose types are associated with earlier versions.
For instance, the `basis_set` property in Broombridge 0.2 is the same as it was in 0.1, such that the 0.2 `ProblemDescription` class has a `BasisSet` property whose type is `V0_1.BasisSet`.
> **NOTE**: These classes are designed for internal use only, but are marked as `public` to make them available to Python interoperability.
This separation prevents users from depending on the exact details of how electronic structure problems are represented in each version of Broombridge, focusing instead on the _logical_ structure of problems once deserialized.

0
Chemistry/src/DataModel/JsonSerialization/FermionWavefunctionJsonConverter.cs → Chemistry/src/DataModel/Serialization/JsonConverters/FermionWavefunctionJsonConverter.cs
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0
Chemistry/src/DataModel/JsonSerialization/HamiltonianTermsJsonConverter.cs → Chemistry/src/DataModel/Serialization/JsonConverters/HamiltonianTermsJsonConverter.cs
Просмотреть файл

0
Chemistry/src/DataModel/JsonSerialization/LadderOperatorJsonConverter.cs → Chemistry/src/DataModel/Serialization/JsonConverters/LadderOperatorJsonConverter.cs
Просмотреть файл

0
Chemistry/src/DataModel/JsonSerialization/LadderSequenceJsonConverter.cs → Chemistry/src/DataModel/Serialization/JsonConverters/LadderSequenceJsonConverter.cs
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160
Chemistry/src/DataModel/Serialization/LegacyFormats/FciDump.cs Normal file
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@ -0,0 +1,160 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
using Microsoft.Quantum.Simulation.Core;
using System.Text.RegularExpressions;
using System.Linq;
using System.Collections.Generic;
using System.IO;
using Microsoft.Quantum.Chemistry.OrbitalIntegrals;
using static Microsoft.Quantum.Chemistry.OrbitalIntegrals.IndexConventionConversions;
using System;
using System.Diagnostics;
namespace Microsoft.Quantum.Chemistry
{
/// <summary>
/// Serialization and deserialization support for FCIDUMP
/// formatted problem descriptions.
/// </summary>
public static class FciDumpSerializer
{
/// <summary>
/// Deserializes an FCIDUMP-formatted problem description.
/// </summary>
/// <param name="reader">A stream for reading FCIDUMP data.</param>
/// <returns>
/// An electronic structure problem deserialized from the file.
/// </returns>
public static IEnumerable<ElectronicStructureProblem> Deserialize(TextReader reader)
{
// FCIDUMP files begin with a FORTRAN-formatted namelist, delimited
// by &FCI and &END. We start by extracting that namelist.
var allText = reader.ReadToEnd();
var lines = Regex.Split(allText, "\r\n|\r|\n");
if (lines == null)
{
throw new IOException("Expected a non-empty FCIDUMP file.");
}
var header = System.String.Join("\n", lines.TakeWhile(line => line.Trim() != "&END")).Trim();
var body = lines!.SkipWhile(line => line.Trim() != "&END").Skip(1).ToList();
// Make sure that the header starts with &FCI, as expected.
if (!header.StartsWith("&FCI"))
{
throw new IOException("FCIDUMP file did not start with \"&FCI\" as expected.");
}
// Split out the &FCI and &END lines, turn the rest into a dictionary of namelist items.
var namelist = Regex.Matches(
header
.Replace("&FCI", "")
.Replace("&END", ""),
pattern: "\\s*(?<identifier>\\w+)\\s*=\\s*(?<value>[^=]+),\\s*"
)
.ToDictionary(
match => match.Groups["identifier"].Value,
match => match.Groups["value"].Value
);
var hamiltonian = new OrbitalIntegralHamiltonian();
var arrayData = body
.Select(line => line.Trim())
.Where(line => line.Length > 0)
.Select(
line => line.Split(" ", StringSplitOptions.RemoveEmptyEntries)
)
.Select(
row => (
Double.Parse(row[0]),
row[1..].Select(Int32.Parse).Where(idx => idx != 0).ToZeroBasedIndices()
)
);
var (coulomb, _) = arrayData.Where(item => item.Item2.Length == 0).Single();
hamiltonian.Add(arrayData
.Where(row => row.Item2.Length > 0)
.SelectMaybe(
row => row.Item2.Length % 2 == 0
? new OrbitalIntegral(
row.Item2, row.Item1, OrbitalIntegral.Convention.Mulliken
).ToCanonicalForm()
: null
)
.Distinct()
);
// The identity term in deserialized Hamiltonians is the sum of the
// Coloumb repulsion and the energy offset. Since only the former
// exists in FCIDUMP, we set the identity term accordingly.
hamiltonian.Add(new OrbitalIntegral(), coulomb);
return new List<ElectronicStructureProblem>
{
new ElectronicStructureProblem
{
EnergyOffset = 0.0.WithUnits("hartree"),
CoulombRepulsion = coulomb.WithUnits("hartree"),
Metadata = new Dictionary<string, object>
{
["Comment"] = "Imported from FCIDUMP"
},
NElectrons = Int32.Parse(namelist["NELEC"]),
NOrbitals = Int32.Parse(namelist["NORB"]),
OrbitalIntegralHamiltonian = hamiltonian
}
};
}
public static void Serialize(TextWriter writer, IEnumerable<ElectronicStructureProblem> problems)
{
var problem = problems.Single();
// Start by writing the header.
writer.WriteLine($"&FCI NORB={problem.NOrbitals},NELEC={problem.NElectrons},");
// Assume global phase symmetry for now.
writer.WriteLine($" ORBSYM={String.Join("", Enumerable.Range(0, problem.NOrbitals).Select(idx => "1,"))}");
writer.WriteLine($" ISYM=1,");
writer.WriteLine("&END");
(string, double) FormatTerm(KeyValuePair<OrbitalIntegral, DoubleCoeff> term) =>
(
String.Join(" ",
ConvertIndices(
term.Key.OrbitalIndices,
OrbitalIntegral.Convention.Dirac,
OrbitalIntegral.Convention.Mulliken
)
.ToOneBasedIndices()
),
term.Value
);
foreach (var (indices, value) in problem
.OrbitalIntegralHamiltonian
.Terms[TermType.OrbitalIntegral.TwoBody]
.Select(FormatTerm))
{
writer.WriteLine($"{value} {indices}");
}
// Next write out all one-body terms, using trailing zeros to indicate one-body.
foreach (var (indices, value) in problem
.OrbitalIntegralHamiltonian
.Terms[TermType.OrbitalIntegral.OneBody]
.Select(FormatTerm))
{
writer.WriteLine($"{value} {indices} 0 0");
}
// Finish by writing out the identity term.
var identityTerm = problem
.OrbitalIntegralHamiltonian
.Terms.GetValueOrDefault(TermType.OrbitalIntegral.Identity, null)
?.Select(term => term.Value.Value)
?.SingleOrDefault() ?? 0.0
+ problem.EnergyOffset.Value;
writer.WriteLine($"{identityTerm} 0 0 0 0");
}
}
}

118
Chemistry/src/DataModel/Broombridge/OtherFileFormats/LiQuiD.cs → Chemistry/src/DataModel/Serialization/LegacyFormats/LiQuiD.cs
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@ -1,6 +1,8 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using Microsoft.Quantum.Simulation.Core;
using System.Text.RegularExpressions;
@ -8,59 +10,30 @@ using System.Linq;
using System.Collections.Generic;
using Microsoft.Quantum.Chemistry.OrbitalIntegrals;
using System.IO;
using System;
namespace Microsoft.Quantum.Chemistry
{
/// <summary>
/// Methods for loading Hamiltonian data from standard formats
/// into a <see cref="FermionHamiltonian"/>.
/// </summary>
public class LiQuiD
{
public struct ProblemDescription
{
public int NOrbitals { get; set; }
public int NElectrons { get; set; }
public double CoulombRepulsion { get; set; }
public string MiscellaneousInformation { get; set; }
public OrbitalIntegralHamiltonian OrbitalIntegralHamiltonian { get; set; }
}
/// <summary>
/// Loads a Hamiltonian from integral data represented
/// in LIQ𝑈𝑖|⟩ format.
/// Please see the <a href="https://stationq.github.io/Liquid/docs/LIQUiD.pdf">
/// LIQ𝑈𝑖|⟩ documentation</a> for further details about the
/// format parsed by this method.
/// </summary>
/// <param name="filename">The name of the file to be loaded.</param>
/// <returns>
/// List of electronic structure problem deserialized from the file.
/// </returns>
public static IEnumerable<ProblemDescription> Deserialize(string filename)
public static class LiQuiDSerializer
{
public static IEnumerable<ElectronicStructureProblem> Deserialize(TextReader reader)
{
var name = filename;
var allText = System.IO.File.ReadAllText(filename, System.Text.Encoding.ASCII);
var allText = reader.ReadToEnd();
string[] delimiters = { "tst" };
var lines = allText.Split(delimiters, System.StringSplitOptions.RemoveEmptyEntries);
var hamiltonians = lines.Select(o => DeserializeSingle(o));
var hamiltonians = lines.Select(DeserializeSingleProblem);
return hamiltonians;
}
/// <summary>
/// Loads a Hamiltonian from integral data represented
/// in LIQ𝑈𝑖|⟩ format.
/// Please see the <a href="https://stationq.github.io/Liquid/docs/LIQUiD.pdf">
/// LIQ𝑈𝑖|⟩ documentation</a> for further details about the
/// format parsed by this method.
/// </summary>
/// <param name="lines">Sequence of text describing terms of Hamiltonian.</param>
/// <returns>
/// Single electronic structure problem deserialized from the file.
/// </returns>
public static ProblemDescription DeserializeSingle(string line)
internal static ElectronicStructureProblem DeserializeSingleProblem(string line)
{
var problem = new LiQuiD.ProblemDescription();
var problem = new ElectronicStructureProblem()
{
Metadata = new Dictionary<string, object>()
};
var regexMiscellaneous = new Regex(@"((info=(?<info>[^\s]*)))");
var regexnuc = new Regex(@"nuc=(?<nuc>-?\s*\d*.\d*)");
@ -77,7 +50,7 @@ namespace Microsoft.Quantum.Chemistry
Match stringMisc = regexMiscellaneous.Match(line);
if (stringMisc.Success)
{
problem.MiscellaneousInformation = stringMisc.Groups["info"].ToString();
problem.Metadata["misc_info"] = stringMisc.Groups["info"].ToString();
}
@ -179,10 +152,65 @@ namespace Microsoft.Quantum.Chemistry
problem.OrbitalIntegralHamiltonian = hamiltonian;
problem.NOrbitals = System.Convert.ToInt32 ( nOrbitals);
problem.CoulombRepulsion = coulombRepulsion;
problem.CoulombRepulsion = coulombRepulsion.WithUnits("hartree");
return problem;
}
public static void Serialize(TextWriter writer, IEnumerable<ElectronicStructureProblem> problems)
{
throw new NotImplementedException("Serialization to LiQuiD is not yet implemented.");
}
}
}
/// <summary>
/// Methods for loading Hamiltonian data from standard formats
/// into a <see cref="FermionHamiltonian"/>.
/// </summary>
[Obsolete(
"Please use LiQuiDSerializer instead.",
false
)]
public class LiQuiD
{
public struct ProblemDescription
{
public int NOrbitals { get; set; }
public int NElectrons { get; set; }
public double CoulombRepulsion { get; set; }
public string MiscellaneousInformation { get; set; }
public OrbitalIntegralHamiltonian OrbitalIntegralHamiltonian { get; set; }
}
/// <summary>
/// Loads a Hamiltonian from integral data represented
/// in LIQ𝑈𝑖|⟩ format.
/// Please see the <a href="https://stationq.github.io/Liquid/docs/LIQUiD.pdf">
/// LIQ𝑈𝑖|⟩ documentation</a> for further details about the
/// format parsed by this method.
/// </summary>
/// <param name="filename">The name of the file to be loaded.</param>
/// <returns>
/// List of electronic structure problem deserialized from the file.
/// </returns>
public static IEnumerable<ProblemDescription> Deserialize(string filename)
{
var name = filename;
using var reader = File.OpenText(filename);
return LiQuiDSerializer
.Deserialize(reader)
.Select(problem => new ProblemDescription
{
CoulombRepulsion = problem.CoulombRepulsion.Value,
MiscellaneousInformation = problem.Metadata.GetValueOrDefault("misc_info", "").ToString(),
NElectrons = problem.NElectrons,
NOrbitals = problem.NOrbitals,
OrbitalIntegralHamiltonian = problem.OrbitalIntegralHamiltonian
});
}
}
}

12
Chemistry/src/DataModel/SerializationFormats.cs Normal file
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@ -0,0 +1,12 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
namespace Microsoft.Quantum.Chemistry
{
public enum SerializationFormat
{
Broombridge,
LiQuiD,
FciDump
}
}

4
Chemistry/src/Runtime/Runtime.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<PropertyGroup>
<TargetFramework>netstandard2.1</TargetFramework>
@ -16,7 +16,7 @@
</ItemGroup>
<ItemGroup>
<PackageReference Include="Microsoft.Quantum.Simulators" Version="0.11.2005.1133-beta" />
<PackageReference Include="Microsoft.Quantum.Simulators" Version="0.11.2006.403" />
</ItemGroup>
</Project>

118
Chemistry/src/Tools/Convert.cs Normal file
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@ -0,0 +1,118 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using Microsoft.Extensions.Configuration;
using Microsoft.Extensions.Logging;
using System.Collections.Generic;
using System.Linq;
using System.Threading.Tasks;
using System.CommandLine;
using System.CommandLine.Invocation;
using System.IO;
using System;
using Broombridge = Microsoft.Quantum.Chemistry.Broombridge;
using Microsoft.Quantum.Chemistry.Broombridge;
namespace Microsoft.Quantum.Chemistry.Tools
{
public static class Convert
{
public static Command CreateCommand() =>
new Command("convert")
{
new Argument<FileInfo>(
"path",
"Input data to be loaded, or - to load from stdin."
),
new Option<SerializationFormat>(
"--from",
"Format to use in loading problem description data."
),
new Option<SerializationFormat>(
"--to",
"Format to use in writing problem description data."
),
new Option<FileInfo?>(
"--out",
"Path to write output to. Data will be written to stdout by default."
)
}
.WithDescription(
"Converts between various problem description formats. " +
"Note that not all data is supported by all formats, such that data may be lost " +
"when converting to formats other than Broombridge."
)
.WithHandler<FileInfo, SerializationFormat, SerializationFormat, FileInfo?>(
(path, from, to, @out) =>
{
using var reader =
path.Name == "-"
? System.Console.In
: File.OpenText(path.FullName);
using var writer =
@out == null
? System.Console.Out
: new StreamWriter(File.OpenWrite(@out.FullName));
ConvertProblemDescription(reader, from, writer, to);
}
);
public static void ConvertProblemDescription(
TextReader reader, SerializationFormat from,
TextWriter writer, SerializationFormat to
)
{
// Our strategy will be to load whatever our source data is into an
// in-memory instance of Broombridge, then re-export that to
// the destination format.
// In doing so, we'll use the latest version of Broombridge
// to represent data between loading and saving.
var data = Load(reader, from);
Save(data, writer, to);
}
internal static IEnumerable<ElectronicStructureProblem> Load(TextReader reader, SerializationFormat from) =>
(from switch
{
SerializationFormat.Broombridge =>
BroombridgeSerializer.Deserialize(reader),
SerializationFormat.LiQuiD =>
LiQuiDSerializer.Deserialize(reader),
SerializationFormat.FciDump =>
FciDumpSerializer.Deserialize(reader),
_ => throw new ArgumentException($"Invalid format {from}.")
})
.ToList();
internal static void Save(IEnumerable<ElectronicStructureProblem> data, TextWriter writer, SerializationFormat to)
{
switch (to)
{
case SerializationFormat.Broombridge:
// Check if the data has any nontrivial initial state suggestions, since
// those are currently unsupported for export.
if (data.Any(problem => (problem.InitialStates?.Count ?? 0) > 0))
{
Console.Error.WriteLine("[WARNING] Serialization of initial states is not currently supported.");
}
BroombridgeSerializer.Serialize(writer, data);
return;
case SerializationFormat.LiQuiD:
throw new NotSupportedException("Not yet implemented.");
return;
case SerializationFormat.FciDump:
FciDumpSerializer.Serialize(
writer, data
);
return;
default:
throw new ArgumentException($"Invalid format {to}.");
return;
};
}
}
}

43
Chemistry/src/Tools/Extensions.cs Normal file
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@ -0,0 +1,43 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
using System;
using System.CommandLine;
using System.CommandLine.Invocation;
using System.Collections.Generic;
using Broombridge = Microsoft.Quantum.Chemistry.Broombridge;
namespace Microsoft.Quantum.Chemistry.Tools
{
public static class Extensions
{
public static Command WithHandler(this Command command, ICommandHandler handler)
{
command.Handler = handler;
return command;
}
public static Command WithHandler<T1>(this Command command, Action<T1> handler) =>
command.WithHandler(CommandHandler.Create<T1>(handler));
public static Command WithHandler<T1, T2>(this Command command, Action<T1, T2> handler) =>
command.WithHandler(CommandHandler.Create<T1, T2>(handler));
public static Command WithHandler<T1, T2, T3>(this Command command, Action<T1, T2, T3> handler) =>
command.WithHandler(CommandHandler.Create<T1, T2, T3>(handler));
public static Command WithHandler<T1, T2, T3, T4>(this Command command, Action<T1, T2, T3, T4> handler) =>
command.WithHandler(CommandHandler.Create<T1, T2, T3, T4>(handler));
public static Command WithHandler<T1, T2, T3, T4, T5>(this Command command, Action<T1, T2, T3, T4, T5> handler) =>
command.WithHandler(CommandHandler.Create<T1, T2, T3, T4, T5>(handler));
public static Command WithDescription(this Command command, string description)
{
command.Description = description;
return command;
}
}
}

61
Chemistry/src/Tools/Normalize.cs Normal file
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@ -0,0 +1,61 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using Microsoft.Extensions.Configuration;
using Microsoft.Extensions.Logging;
using System.Collections.Generic;
using System.Linq;
using System.Threading.Tasks;
using System.CommandLine;
using System.CommandLine.Invocation;
using System.IO;
using System;
using Broombridge = Microsoft.Quantum.Chemistry.Broombridge;
using Microsoft.Quantum.Chemistry.Broombridge;
namespace Microsoft.Quantum.Chemistry.Tools
{
public static class Normalize
{
public static Command CreateCommand() =>
new Command("normalize")
{
new Argument<FileInfo>(
"path",
"Input data to be loaded, or - to load from stdin."
),
new Option<SerializationFormat>(
"--format",
"Format to use in reading and writing problem description data."
),
new Option<FileInfo?>(
"--out",
"Path to write output to. Data will be written to stdout by default."
)
}
.WithDescription(
"Normalizes the problem description data in a given problem description file" +
"by loading and then saving the data in a given format."
)
.WithHandler<FileInfo, SerializationFormat, FileInfo?>(
(path, format, @out) =>
{
using var reader =
path.Name == "-"
? System.Console.In
: File.OpenText(path.FullName);
using var writer =
@out == null
? System.Console.Out
: new StreamWriter(File.OpenWrite(@out.FullName));
// Reuse logic from the convert command, but with the from
// and to format as the same.
Convert.ConvertProblemDescription(reader, format, writer, format);
}
);
}
}

33
Chemistry/src/Tools/Program.cs Normal file
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@ -0,0 +1,33 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using Microsoft.Extensions.Configuration;
using Microsoft.Extensions.Logging;
using System.Collections.Generic;
using System.Linq;
using System.Threading.Tasks;
using System.CommandLine;
using System.CommandLine.Invocation;
using System.IO;
using System;
namespace Microsoft.Quantum.Chemistry.Tools
{
public class Program
{
public static Command CreateRootCommand() =>
new RootCommand
{
Convert.CreateCommand(),
Normalize.CreateCommand()
}
.WithDescription("Tools for working with quantum chemistry data.");
public static async Task<int> Main(string[] args) =>
await CreateRootCommand().InvokeAsync(args);
}
}

55
Chemistry/src/Tools/README.md Normal file
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@ -0,0 +1,55 @@
# Quantum Development Kit Chemistry Command-Line Tools
This project provides command-line tools for working with quantum chemistry data and the Quantum Development Kit chemistry library.
## Installing the Quantum Development Kit Chemistry Tools
The Quantum Development Kit chemistry command-line tools are distributed as a .NET Core SDK Global Tool, and thus can be installed using the `dotnet` command:
```
$ dotnet tool install --global Microsoft.Quantum.Chemistry.Tools
```
> ⚠ NOTE: If you want to use a pre-release version of the Microsoft.Quantum.Chemistry.Tools package, you'll need to [configure the Quantum Development Kit prerelease feed](https://github.com/microsoft/QuantumLibraries#optional-using-prerelease-versions) before proceeding.
> Once you have the prerelease feed configured, you can install the Microsoft.Quantum.Chemistry.Tools package by providing an explicit version:
> ```
> $ dotnet tool install --global Microsoft.Quantum.Chemistry.Tools --version "<version>"
> ```
> where `<version>` should be replaced by the specific prerelease version that you would like to install.
Once installed, you can run the Quantum Development Kit chemistry command-line tools with the `qdk-chem` command:
```
$ qdk-chem convert --from fcidump --to broombridge lih.fcidump --out lih.yaml
```
For help, use the `--help` option:
```
$ qdk-chem --help
$ qdk-chem convert --help
```
## Building from Source
Instead of installing the tools, you can also run `qdk-chem` directly from this project using the .NET Core SDK:
```
$ dotnet run -- convert --from fcidump --to broombridge lih.fcidump --out lih.yaml
```
Note that the `--` argument is used to separate arguments recognized by the .NET Core SDK from the arguments to the `qdk-chem` tool.
## Converting Chemistry Data with `qdk-chem`
The `qdk-chem convert` subcommand can be used to convert between the various chemistry data formats supported by the Quantum Development Kit.
> We strongly recommend the use of [Broombridge](https://docs.microsoft.com/quantum/libraries/chemistry/schema/broombridge) to represent quantum chemistry problems, and provide `qdk-chem convert` to make it easier to work with and prepare Broombridge-formatted data.
The source and destination formats can be specified by the `--from` and `--to` options, respectively.
By default, `qdk-chem` will write its output to the console; use the `--out` option to write directly to an output file.
If you want to provide the source file to be converted using stdin, pass `-` as the name of the file to read from:
```
$ echo lih.fcidump | qdk-chem convert --from fcidump --to broombridge - --out lih.yaml
```

46
Chemistry/src/Tools/Tools.csproj Normal file
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@ -0,0 +1,46 @@
<Project Sdk="Microsoft.NET.Sdk">
<PropertyGroup>
<OutputType>Exe</OutputType>
<PlatformTarget>x64</PlatformTarget>
<TargetFramework>netcoreapp3.1</TargetFramework>
<RootNamespace>Microsoft.Quantum.Chemistry.Tools</RootNamespace>
<AssemblyName>qdk-chem</AssemblyName>
<Nullable>enable</Nullable>
</PropertyGroup>
<PropertyGroup>
<NoWarn>0162</NoWarn>
<Authors>Microsoft</Authors>
<Description>Tools for working with quantum chemistry data.</Description>
<Copyright>© Microsoft Corporation. All rights reserved.</Copyright>
<PackageReleaseNotes>See: https://docs.microsoft.com/quantum/relnotes/</PackageReleaseNotes>
<PackageLicenseExpression>MIT</PackageLicenseExpression>
<PackageProjectUrl>https://github.com/microsoft/quantumlibraries</PackageProjectUrl>
<PackageIconUrl>https://secure.gravatar.com/avatar/bd1f02955b2853ba0a3b1cdc2434e8ec.png</PackageIconUrl>
<PackageTags>Quantum Q# Qsharp</PackageTags>
<PackAsTool>true</PackAsTool>
<ToolCommandName>qdk-chem</ToolCommandName>
<PackageId>Microsoft.Quantum.Chemistry.Tools</PackageId>
<ContentTargetFolders>\</ContentTargetFolders>
<ApplicationIcon />
</PropertyGroup>
<ItemGroup>
<Compile Include="..\..\Common\DelaySign.cs" Link="Properties\DelaySign.cs" />
</ItemGroup>
<ItemGroup>
<ProjectReference Include="..\Runtime\Runtime.csproj" />
<ProjectReference Include="..\DataModel\DataModel.csproj" />
</ItemGroup>
<ItemGroup>
<PackageReference Include="Microsoft.Extensions.Logging" Version="3.0.0" />
<PackageReference Include="Microsoft.Extensions.Logging.Abstractions" Version="3.0.0" />
<PackageReference Include="Serilog.Extensions.Logging.File" Version="2.0.0-dev-00039" />
<PackageReference Include="System.CommandLine" Version="2.0.0-beta1.20253.1" />
<PackageReference Include="System.CommandLine.Rendering" Version="0.3.0-alpha.20253.1" />
</ItemGroup>
</Project>

2
Chemistry/tests/ChemistryTests/QSharpTests.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<Import Project="..\..\..\Build\props\tests.props" />

30
Chemistry/tests/DataModelTests/CSharpTests.csproj → Chemistry/tests/DataModelTests/DataModelTests.csproj
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@ -4,6 +4,7 @@
<TargetFramework>netcoreapp3.1</TargetFramework>
<PlatformTarget>x64</PlatformTarget>
<IsPackable>false</IsPackable>
<AssemblyName>Microsoft.Quantum.Chemistry.Tests.CSharp</AssemblyName>
</PropertyGroup>
<ItemGroup>
@ -27,15 +28,7 @@
<IncludeAssets>runtime; build; native; contentfiles; analyzers; buildtransitive</IncludeAssets>
</PackageReference>
<DotNetCliToolReference Include="dotnet-xunit" Version="2.3.1" />
</ItemGroup>
<ItemGroup>
<None Include="..\BroombridgeExamples\broombridge_v0.1.yaml" Link="Broombridge\broombridge_v0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\BroombridgeExamples\broombridge_v0.2.yaml" Link="Broombridge\broombridge_v0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<PackageReference Include="FluentAssertions" Version="5.10.3" />
</ItemGroup>
<ItemGroup>
@ -46,4 +39,23 @@
<ProjectReference Include="..\..\src\Runtime\Runtime.csproj" />
<ProjectReference Include="..\..\src\DataModel\DataModel.csproj" />
</ItemGroup>
<!-- Serialization test data -->
<ItemGroup>
<!-- Broombridge v0.1 and v0.2 examples -->
<None Include="..\TestData\Broombridge\broombridge_v0.1.yaml" Link="Broombridge\broombridge_v0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\TestData\Broombridge\broombridge_v0.2.yaml" Link="Broombridge\broombridge_v0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\TestData\Broombridge\LiH_0.1.yaml" Link="Broombridge\LiH_0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<!-- FCIDUMP examples -->
<None Include="..\TestData\FciDump\h2_anorccmb.fcidump" Link="FciDump\h2_anorccmb.fcidump">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
</ItemGroup>
</Project>

125
Chemistry/tests/DataModelTests/Extensions.cs Normal file
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@ -0,0 +1,125 @@
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.IO;
using System.Linq;
using Microsoft.Quantum.Chemistry.Broombridge;
using Newtonsoft.Json;
using Xunit;
using FluentAssertions;
namespace Microsoft.Quantum.Chemistry.Tests
{
internal static class Extensions
{
internal static void AssertThat(Action what) =>
what();
internal static void AssertThat(IEnumerable<Action> whats)
{
var exceptions = new List<Exception>();
foreach (var what in whats)
{
try
{
what();
}
catch (Exception ex)
{
exceptions.Add(ex);
}
}
if (exceptions.Count == 0)
{
return;
}
else if (exceptions.Count == 1)
{
throw exceptions.Single();
}
else
{
throw new AggregateException(exceptions);
}
}
internal static Action HasUnits<T>(this Quantity<T> quantity, string units) =>
() => Assert.Equal(quantity.Units, units);
internal static IEnumerable<Action> IsEqualTo(this ElectronicStructureProblem expected, ElectronicStructureProblem actual)
{
// NB: This does not yet check all metadata, as some metadata does not yet roundtrip
// correctly. See https://github.com/microsoft/QuantumLibraries/issues/279 for an
// example and for discussion.
yield return () =>
actual.CoulombRepulsion.Value.Should().Be(
expected.CoulombRepulsion.Value,
because: "Coulomb repulsion should match"
);
yield return () =>
actual.EnergyOffset.Value.Should().Be(
expected.EnergyOffset.Value,
because: "energy offset should match"
);
yield return () =>
actual.NElectrons.Should().Be(
expected.NElectrons,
because: "# of electrons should match"
);
yield return () =>
actual.NOrbitals.Should().Be(
expected.NOrbitals,
because: "# of orbitals should match"
);
// yield return () =>
// actual.OrbitalIntegralHamiltonian.Terms.Should().ContainKeys(
// expected.OrbitalIntegralHamiltonian.Terms.Keys
// ).And.HaveCount(
// expected.OrbitalIntegralHamiltonian.Terms.Count,
// because: "# of kinds of terms should match"
// );
var onlyInActual =
actual.OrbitalIntegralHamiltonian.Terms.Keys
.Except(expected.OrbitalIntegralHamiltonian.Terms.Keys);
// Make sure that any keys that are only in the actual
// problem are trivial.
foreach (var termType in onlyInActual)
{
var term = actual.OrbitalIntegralHamiltonian.Terms[termType];
// Make sure that any terms, if present, have coefficient zero.
yield return () => term.Values.Should().OnlyContain(item => item.Value == 0.0);
}
// Check the actual terms themselves.
foreach (var termType in expected.OrbitalIntegralHamiltonian.Terms.Keys)
{
yield return () =>
actual.OrbitalIntegralHamiltonian.Terms[termType].Count.Should().Be(
expected.OrbitalIntegralHamiltonian.Terms[termType].Count,
because: $"# of terms of type {termType} should match"
);
// Now that we've checked that the count is correct, we can check
// each individual term.
foreach (var index in expected.OrbitalIntegralHamiltonian.Terms[termType])
{
yield return () =>
actual.OrbitalIntegralHamiltonian.Terms[termType][index.Key].Should().Be(
index.Value,
$"term with index {index.Key} of type {termType} should match"
);
}
}
}
}
}

16
Chemistry/tests/DataModelTests/ExtensionsTest.cs
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@ -10,6 +10,8 @@ using System;
using System.Linq;
using System.Collections.Generic;
using static Microsoft.Quantum.Chemistry.Extensions;
namespace Microsoft.Quantum.Chemistry.Tests
{
public class ComparerTests
@ -29,12 +31,12 @@ namespace Microsoft.Quantum.Chemistry.Tests
[Fact]
public void CompareIntArrayTest()
{
Assert.Equal(0, Extensions.CompareArray(new Int64[] { 1, 2, 3, 4 }, new Int64[] { 1, 2, 3, 4 }));
Assert.Equal(1, Extensions.CompareArray(new Int64[] { 1, 2, 3, 4 }, new Int64[] { 1, 2, 3, 3 }));
Assert.Equal(-1, Extensions.CompareArray(new Int64[] { 1, 2, 3, 3 }, new Int64[] { 1, 2, 3, 4 }));
Assert.Equal(0, Extensions.CompareArray(new Int64[] { 2, 2, 2, 2 }, new Int64[] { 2, 2, 2, 2 }));
Assert.Equal(1, Extensions.CompareArray(new Int64[] { 2, 2, 3, 4 }, new Int64[] { 1, 2, 10, 3 }));
Assert.Equal(-1, Extensions.CompareArray(new Int64[] { 1, 3, 3, 3 }, new Int64[] { 10, 2, 3, 4 }));
Assert.Equal(0, CompareArray(new Int64[] { 1, 2, 3, 4 }, new Int64[] { 1, 2, 3, 4 }));
Assert.Equal(1, CompareArray(new Int64[] { 1, 2, 3, 4 }, new Int64[] { 1, 2, 3, 3 }));
Assert.Equal(-1, CompareArray(new Int64[] { 1, 2, 3, 3 }, new Int64[] { 1, 2, 3, 4 }));
Assert.Equal(0, CompareArray(new Int64[] { 2, 2, 2, 2 }, new Int64[] { 2, 2, 2, 2 }));
Assert.Equal(1, CompareArray(new Int64[] { 2, 2, 3, 4 }, new Int64[] { 1, 2, 10, 3 }));
Assert.Equal(-1, CompareArray(new Int64[] { 1, 3, 3, 3 }, new Int64[] { 10, 2, 3, 4 }));
}
[Fact]
@ -48,4 +50,4 @@ namespace Microsoft.Quantum.Chemistry.Tests
}
}
}
}

34
Chemistry/tests/DataModelTests/Broombridge/BroombridgeTests.cs → Chemistry/tests/DataModelTests/SerializationTests/BroombridgeTests.cs
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@ -1,6 +1,8 @@
// Copyright (c) Microsoft Corporation. All rights reserved.
// Licensed under the MIT License.
#nullable enable
using System.Collections.Generic;
using System.IO;
using System.Linq;
@ -38,23 +40,37 @@ namespace Microsoft.Quantum.Chemistry.Tests
}
}
public class Broombridgev0_2Tests
public class BroombridgeV0_2Fixture
{
static string filename = "Broombridge/broombridge_v0.2.yaml";
static V0_2.Data broombridge = Deserializers.Deserialize<V0_2.Data>(filename);
public string Filename = "Broombridge/broombridge_v0.2.yaml";
internal V0_2.Data DeserializedData;
public BroombridgeV0_2Fixture()
{
DeserializedData = Deserializers.Deserialize<V0_2.Data>(Filename);
}
}
public class Broombridgev0_2Tests : IClassFixture<BroombridgeV0_2Fixture>
{
BroombridgeV0_2Fixture fixture;
public Broombridgev0_2Tests(BroombridgeV0_2Fixture fixture)
{
this.fixture = fixture;
}
[Fact]
public void Version()
{
Assert.Equal("0.2", broombridge.Format.Version);
Assert.NotEqual("", broombridge.Format.Version);
Assert.Equal("0.2", fixture.DeserializedData.Format.Version);
Assert.NotEqual("", fixture.DeserializedData.Format.Version);
}
[Fact]
public void UnitaryCoupledCluster()
{
var state = broombridge.ProblemDescriptions.Single().InitialStates.ElementAt(3);
var state = fixture.DeserializedData.ProblemDescriptions.Single().InitialStates.ElementAt(3);
Assert.Equal("UCCSD |G>", state.Label);
@ -84,7 +100,7 @@ namespace Microsoft.Quantum.Chemistry.Tests
[Fact]
public void CheckNullUnitaryCoupledCluster()
{
var broombridge_internal = Deserializers.DeserializeBroombridge(filename).ProblemDescriptions.Single();
var broombridge_internal = Deserializers.DeserializeBroombridge(fixture.Filename).ProblemDescriptions.Single();
Assert.Contains("UCCSD nullTwo", broombridge_internal.Wavefunctions.Keys);
Assert.Contains("UCCSD nullOne", broombridge_internal.Wavefunctions.Keys);
@ -97,7 +113,7 @@ namespace Microsoft.Quantum.Chemistry.Tests
var broombridge_v0_1 = Deserializers.Deserialize<V0_1.Data>(filename);
var broombridge_v0_2 = DataStructures.Update(broombridge_v0_1);
Broombridge.Serializers.SerializeBroombridgev0_2(broombridge_v0_2, "");
Broombridge.Serializers.SerializeBroombridgev0_2(broombridge_v0_2, System.Console.Out);
}
@ -120,4 +136,4 @@ namespace Microsoft.Quantum.Chemistry.Tests
Assert.Equal(original.Schema, serialized.Schema);
}
}
}
}

50
Chemistry/tests/DataModelTests/SerializationTests/FcidumpTests.cs Normal file
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@ -0,0 +1,50 @@
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.IO;
using System.Linq;
using Microsoft.Quantum.Chemistry.Broombridge;
using Newtonsoft.Json;
using Xunit;
using static Microsoft.Quantum.Chemistry.Tests.Extensions;
namespace Microsoft.Quantum.Chemistry.Tests
{
public class FciDumpTests : IClassFixture<FciDumpDataFixture>
{
FciDumpDataFixture fixture;
public FciDumpTests(FciDumpDataFixture fixture)
{
this.fixture = fixture;
}
[Fact]
public void EnergyOffsetIsZero()
{
Assert.Equal(fixture.problem.EnergyOffset.Value, 0.0);
AssertThat(fixture.problem.EnergyOffset.HasUnits("hartree"));
}
[Fact]
public void CoulombRepulsionIsCorrect()
{
Assert.Equal(fixture.problem.CoulombRepulsion.Value, 0.71510433906);
AssertThat(fixture.problem.CoulombRepulsion.HasUnits("hartree"));
}
[Fact]
public void NumberOfTermsIsCorrect()
{
Assert.Equal(fixture.problem.OrbitalIntegralHamiltonian.Terms[TermType.OrbitalIntegral.OneBody].Count, 2);
Assert.Equal(fixture.problem.OrbitalIntegralHamiltonian.Terms[TermType.OrbitalIntegral.TwoBody].Count, 4);
}
}
}

47
Chemistry/tests/DataModelTests/SerializationTests/IntegrationTests.cs Normal file
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@ -0,0 +1,47 @@
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.IO;
using System.Linq;
using Microsoft.Quantum.Chemistry.Broombridge;
using Newtonsoft.Json;
using Xunit;
using static Microsoft.Quantum.Chemistry.Tests.Extensions;
namespace Microsoft.Quantum.Chemistry.Tests
{
public class IntegrationTests : IClassFixture<FciDumpDataFixture>
{
FciDumpDataFixture fixture;
public IntegrationTests(FciDumpDataFixture fixture)
{
this.fixture = fixture;
}
[Fact]
public void RoundtripFcidumpIsCorrect()
{
// Start by converting the Fcidump data deserialized
// in the test fixture out to Broombridge.
using var writer = new StringWriter();
BroombridgeSerializer.Serialize(writer, new [] { fixture.problem });
// Now deserialize back from Broombridge.
using var reader = new StringReader(writer.ToString());
var roundtripData = BroombridgeSerializer.Deserialize(reader).Single();
// Next, check that the resulting problem is the same.
AssertThat(fixture.problem.IsEqualTo(roundtripData));
}
}
}

2
Chemistry/tests/DataModelTests/LiQuiDTests.cs → Chemistry/tests/DataModelTests/SerializationTests/LiQuiDTests.cs
Просмотреть файл

@ -29,7 +29,7 @@ namespace Microsoft.Quantum.Chemistry.Tests
{
//var test = terms.Item1;
//string[] lines, FermionTermType termType, FermionTerm[] terms
var hamiltonian = LiQuiD.DeserializeSingle(line).OrbitalIntegralHamiltonian;
var hamiltonian = LiQuiDSerializer.DeserializeSingleProblem(line).OrbitalIntegralHamiltonian;
Assert.True(hamiltonian.Terms.ContainsKey(termType));
// Check that expected terms are found

3
Chemistry/tests/SerializationTests/SerializeFermionTests.cs → Chemistry/tests/DataModelTests/SerializationTests/SerializeFermionTests.cs
Просмотреть файл

@ -15,6 +15,7 @@ using Microsoft.Quantum.Chemistry.LadderOperators;
using Microsoft.Quantum.Chemistry;
using Newtonsoft.Json.Linq;
using System.IO;
namespace SerializationTests
{
@ -83,7 +84,7 @@ namespace SerializationTests
}
// Lithium Hydride filename.
static string filename = "LiH_0.1.yaml";
static string filename = Path.Join("Broombridge", "LiH_0.1.yaml");
[Fact]
public void SerializeEmptyHamiltonian()

4
Chemistry/tests/SerializationTests/SerialzeWavefunctionTests.cs → Chemistry/tests/DataModelTests/SerializationTests/SerialzeWavefunctionTests.cs
Просмотреть файл

@ -20,7 +20,9 @@ namespace Microsoft.Quantum.Chemistry.Tests
{
public FermionWavefunction<int> MakeWavefunction(string wavefunctionLabel = "UCCSD |G>")
{
var data = Broombridge.Deserializers.DeserializeBroombridge("broombridge_v0.2.yaml");
var data = Broombridge.Deserializers.DeserializeBroombridge(
Path.Join("Broombridge", "broombridge_v0.2.yaml"
));
return data.ProblemDescriptions.First().Wavefunctions[wavefunctionLabel].ToIndexing(IndexConvention.UpDown);
}

36
Chemistry/tests/DataModelTests/SerializationTests/TestFixtures.cs Normal file
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@ -0,0 +1,36 @@
// Copyright (c) Microsoft Corporation.
// Licensed under the MIT License.
#nullable enable
using System;
using System.Collections.Generic;
using System.IO;
using System.Linq;
using Microsoft.Quantum.Chemistry.Broombridge;
using Newtonsoft.Json;
using Xunit;
using static Microsoft.Quantum.Chemistry.Tests.Extensions;
namespace Microsoft.Quantum.Chemistry.Tests
{
public class FciDumpDataFixture
{
public ElectronicStructureProblem problem;
public FciDumpDataFixture()
{
using var reader = File.OpenText(
Path.Join(
"FciDump", "h2_anorccmb.fcidump"
)
);
problem = FciDumpSerializer.Deserialize(reader).Single();
}
}
}

2
Chemistry/tests/JupyterTests/JupyterTests.csproj
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@ -11,7 +11,7 @@
</ItemGroup>
<ItemGroup>
<None Include="..\BroombridgeExamples\broombridge_v0.2.yaml" Link="broombridge_v0.2.yaml">
<None Include="..\TestData\Broombridge\broombridge_v0.2.yaml" Link="broombridge_v0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
</ItemGroup>

4
Chemistry/tests/SamplesTests/SamplesTests.csproj
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@ -37,10 +37,10 @@
</ItemGroup>
<ItemGroup>
<None Include="..\BroombridgeExamples\LiH_0.2.yaml" Link="Molecules\LiH_0.2.yaml">
<None Include="..\TestData\Broombridge\LiH_0.2.yaml" Link="Molecules\LiH_0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\LiQuiDExamples\B_sto6g.dat" Link="Molecules\B_sto6g.dat">
<None Include="..\TestData\LiQuiD\B_sto6g.dat" Link="Molecules\B_sto6g.dat">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
</ItemGroup>

34
Chemistry/tests/SerializationTests/SerializationTests.csproj
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@ -1,34 +0,0 @@
<Project Sdk="Microsoft.NET.Sdk">
<PropertyGroup>
<TargetFramework>netcoreapp3.1</TargetFramework>
<PlatformTarget>x64</PlatformTarget>
<IsPackable>false</IsPackable>
</PropertyGroup>
<ItemGroup>
<None Include="..\BroombridgeExamples\broombridge_v0.2.yaml" Link="broombridge_v0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\BroombridgeExamples\LiH_0.1.yaml" Link="LiH_0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
</ItemGroup>
<ItemGroup>
<PackageReference Include="Microsoft.NET.Test.Sdk" Version="16.4.0" />
<PackageReference Include="Newtonsoft.Json" Version="12.0.3" />
<PackageReference Include="xunit" Version="2.4.1" />
<PackageReference Include="xunit.runner.visualstudio" Version="2.4.1">
<PrivateAssets>all</PrivateAssets>
<IncludeAssets>runtime; build; native; contentfiles; analyzers; buildtransitive</IncludeAssets>
</PackageReference>
</ItemGroup>
<ItemGroup>
<ProjectReference Include="..\..\src\DataModel\DataModel.csproj" />
<ProjectReference Include="..\..\src\Runtime\Runtime.csproj" />
<ProjectReference Include="..\DataModelTests\CSharpTests.csproj" />
</ItemGroup>
</Project>

10
Chemistry/tests/SystemTests/SystemTests.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<Import Project="..\..\..\Build\props\tests.props" />
@ -14,16 +14,16 @@
</ItemGroup>
<ItemGroup>
<None Include="..\BroombridgeExamples\hydrogen_0.1.yaml" Link="Molecules\MolecularHydrogen\hydrogen_0.1.yaml">
<None Include="..\TestData\Broombridge\hydrogen_0.1.yaml" Link="Molecules\MolecularHydrogen\hydrogen_0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\BroombridgeExamples\hydrogen_0.2.yaml" Link="Molecules\MolecularHydrogen\hydrogen_0.2.yaml">
<None Include="..\TestData\Broombridge\hydrogen_0.2.yaml" Link="Molecules\MolecularHydrogen\hydrogen_0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\BroombridgeExamples\LiH_0.1.yaml" Link="Molecules\LithiumHydride\LiH_0.1.yaml">
<None Include="..\TestData\Broombridge\LiH_0.1.yaml" Link="Molecules\LithiumHydride\LiH_0.1.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
<None Include="..\BroombridgeExamples\LiH_0.2.yaml" Link="Molecules\LithiumHydride\LiH_0.2.yaml">
<None Include="..\TestData\Broombridge\LiH_0.2.yaml" Link="Molecules\LithiumHydride\LiH_0.2.yaml">
<CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
</None>
</ItemGroup>

0
Chemistry/tests/BroombridgeExamples/LiH_0.1.yaml → Chemistry/tests/TestData/Broombridge/LiH_0.1.yaml
Просмотреть файл

0
Chemistry/tests/BroombridgeExamples/LiH_0.2.yaml → Chemistry/tests/TestData/Broombridge/LiH_0.2.yaml
Просмотреть файл

6
Chemistry/tests/BroombridgeExamples/broombridge_v0.1.yaml → Chemistry/tests/TestData/Broombridge/broombridge_v0.1.yaml
Просмотреть файл

@ -1,5 +1,5 @@
# © Microsoft
# MIT license
# Copyright (c) Microsoft Corporation.
# Licensed under the MIT License.
# Generated by nwchem version v...
"$schema": https://github.com/Microsoft/Quantum/blob/master/Chemistry/Schema/broombridge-0.1.schema.json
format: # required
@ -247,4 +247,4 @@ integral_sets:
label : "|F>"
superposition:
# ?
- [1.0, "(6b)+","(2a)","|E>"]
- [1.0, "(6b)+","(2a)","|E>"]

4
Chemistry/tests/BroombridgeExamples/broombridge_v0.2.yaml → Chemistry/tests/TestData/Broombridge/broombridge_v0.2.yaml
Просмотреть файл

@ -1,5 +1,5 @@
# © Microsoft
# MIT license
# Copyright (c) Microsoft Corporation.
# Licensed under the MIT License.
# Generated by nwchem version v...
"$schema": https://github.com/Microsoft/Quantum/blob/master/Chemistry/Schema/broombridge-0.2.schema.json
format:

0
Chemistry/tests/BroombridgeExamples/hydrogen_0.1.yaml → Chemistry/tests/TestData/Broombridge/hydrogen_0.1.yaml
Просмотреть файл

0
Chemistry/tests/BroombridgeExamples/hydrogen_0.2.yaml → Chemistry/tests/TestData/Broombridge/hydrogen_0.2.yaml
Просмотреть файл

13
Chemistry/tests/TestData/FciDump/README.md Normal file
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@ -0,0 +1,13 @@
# FCIDUMP Examples #
Example FCIDUMP files to test the FCIDUMP-BroomBridge file converter.
## File Descriptions ##
- **[ethylene_ccpvdz.fcidump](ethylene_ccpvdz.fcidump)**:
Ethylene molecule in cc-pVDZ basis, 10 orbitals and 16 electrons.
- **[h2o_ccpvdz.fcidump](h2o_ccpvdz.fcidump)**:
Water molecule in cc-pVDZ basis, 9 orbitals and 10 electrons.
- **[h2_anorccmb.fcidump](h2_anorccmb.fcidump)**:
Hydrogen molecule in ANO-RCC minimal basis, 2 orbitals and 2 electrons.
All FCIDUMP files are generated from OpenMolcas, and are covered under MIT license.

1589
Chemistry/tests/TestData/FciDump/ethylene_ccpvdz.fcidump Normal file
Просмотреть файл

Разница между файлами не показана из-за своего большого размера Загрузить разницу

461
Chemistry/tests/TestData/FciDump/h2_631g.yaml Normal file
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@ -0,0 +1,461 @@
# Copyright (c) Microsoft Corporation.
# Licensed under the MIT License.
# H2 molecule using 6-31G basis, containing 2 electrons 4 orbitals
$schema: https://raw.githubusercontent.com/Microsoft/Quantum/master/Chemistry/Schema/broombridge-0.2.schema.json
format:
version: '0.2'
problem_description:
- coulomb_repulsion:
units: hartree
value: 0.26458860546
energy_offset:
units: hartree
value: 0.0
hamiltonian:
one_electron_integrals:
format: sparse
units: hartree
values:
- - 1
- 1
- -0.8018330653330913
- - 2
- 2
- -0.6808848190171333
- - 3
- 1
- -0.07439133632145523
- - 3
- 2
- -1.500133985855629e-15
- - 3
- 3
- 0.2029981654021328
- - 4
- 2
- -0.1202291206839734
- - 4
- 3
- 1.047618484027786e-15
- - 4
- 4
- 0.2650102486850815
two_electron_integrals:
format: sparse
index_convention: mulliken
units: hartree
values:
- - 1
- 1
- 1
- 1
- 0.4228062775109397
- - 1
- 1
- 2
- 2
- 0.4105346883667327
- - 1
- 1
- 3
- 1
- 0.0743913697375054
- - 1
- 1
- 3
- 2
- 1.199377475849302e-15
- - 1
- 1
- 3
- 3
- 0.4373591832451234
- - 1
- 1
- 4
- 2
- 0.09313324623964918
- - 1
- 1
- 4
- 4
- 0.4152149451059131
- - 2
- 1
- 2
- 1
- 0.1637626609092841
- - 2
- 1
- 3
- 2
- 0.08569005654145083
- - 2
- 1
- 3
- 3
- 4.527088606898575e-15
- - 2
- 1
- 4
- 1
- 0.06603737686743057
- - 2
- 1
- 4
- 2
- -1.15100188191536e-15
- - 2
- 1
- 4
- 3
- 0.1803152075799192
- - 2
- 1
- 4
- 4
- -4.571338852757589e-15
- - 2
- 2
- 1
- 1
- 0.4105346883667327
- - 2
- 2
- 2
- 2
- 0.411293475922327
- - 2
- 2
- 3
- 1
- 0.08342294821430508
- - 2
- 2
- 3
- 2
- 1.085175988379264e-15
- - 2
- 2
- 3
- 3
- 0.4327659784044743
- - 2
- 2
- 4
- 2
- 0.09150097321188448
- - 2
- 2
- 4
- 4
- 0.4174019952666657
- - 3
- 1
- 1
- 1
- 0.07439136973750543
- - 3
- 1
- 2
- 2
- 0.08342294821430513
- - 3
- 1
- 3
- 1
- 0.07249511734007211
- - 3
- 1
- 3
- 2
- 1.833283628009839e-15
- - 3
- 1
- 3
- 3
- 0.1174300285896483
- - 3
- 1
- 4
- 2
- 0.07166348670614635
- - 3
- 1
- 4
- 3
- 1.367168151165445e-15
- - 3
- 1
- 4
- 4
- 0.1129869387217845
- - 3
- 2
- 1
- 1
- 1.214153487243656e-15
- - 3
- 2
- 2
- 1
- 0.08569005654145084
- - 3
- 2
- 2
- 2
- 1.084874403851883e-15
- - 3
- 2
- 3
- 1
- 1.821057467691201e-15
- - 3
- 2
- 3
- 2
- 0.08349523983329145
- - 3
- 2
- 3
- 3
- 4.892381062176435e-15
- - 3
- 2
- 4
- 1
- 0.0729648630579708
- - 3
- 2
- 4
- 3
- 0.1239219982051575
- - 3
- 2
- 4
- 4
- -1.537196050340819e-15
- - 3
- 3
- 1
- 1
- 0.4373591832451235
- - 3
- 3
- 2
- 1
- 4.571490279268793e-15
- - 3
- 3
- 2
- 2
- 0.4327659784044742
- - 3
- 3
- 3
- 1
- 0.1174300285896483
- - 3
- 3
- 3
- 2
- 4.76904258940222e-15
- - 3
- 3
- 3
- 3
- 0.5012410512800376
- - 3
- 3
- 4
- 1
- 1.246217853822323e-15
- - 3
- 3
- 4
- 2
- 0.134974881971873
- - 3
- 3
- 4
- 3
- 5.538737367932461e-15
- - 3
- 3
- 4
- 4
- 0.4768832880189133
- - 4
- 1
- 2
- 1
- 0.0660373768674306
- - 4
- 1
- 3
- 2
- 0.07296486305797081
- - 4
- 1
- 3
- 3
- 1.216826075596107e-15
- - 4
- 1
- 4
- 1
- 0.06642119431455176
- - 4
- 1
- 4
- 2
- -1.810997396936309e-15
- - 4
- 1
- 4
- 3
- 0.1016918983917669
- - 4
- 1
- 4
- 4
- -3.892232419394906e-15
- - 4
- 2
- 1
- 1
- 0.09313324623964919
- - 4
- 2
- 2
- 1
- -1.122378661427826e-15
- - 4
- 2
- 2
- 2
- 0.09150097321188454
- - 4
- 2
- 3
- 1
- 0.07166348670614633
- - 4
- 2
- 3
- 3
- 0.1349748819718728
- - 4
- 2
- 4
- 1
- -1.80902543532016e-15
- - 4
- 2
- 4
- 2
- 0.08076088234734272
- - 4
- 2
- 4
- 3
- -1.767735174271869e-15
- - 4
- 2
- 4
- 4
- 0.1227753412517658
- - 4
- 3
- 2
- 1
- 0.1803152075799192
- - 4
- 3
- 3
- 1
- 1.24972475147227e-15
- - 4
- 3
- 3
- 2
- 0.1239219982051575
- - 4
- 3
- 3
- 3
- 5.417037109493215e-15
- - 4
- 3
- 4
- 1
- 0.101691898391767
- - 4
- 3
- 4
- 2
- -1.858411340113457e-15
- - 4
- 3
- 4
- 3
- 0.2379037613312699
- - 4
- 3
- 4
- 4
- -6.317291645296597e-15
- - 4
- 4
- 1
- 1
- 0.4152149451059131
- - 4
- 4
- 2
- 1
- -4.533320345338483e-15
- - 4
- 4
- 2
- 2
- 0.4174019952666655
- - 4
- 4
- 3
- 1
- 0.1129869387217845
- - 4
- 4
- 3
- 2
- -1.738402489080445e-15
- - 4
- 4
- 3
- 3
- 0.4768832880189133
- - 4
- 4
- 4
- 1
- -3.961225479136159e-15
- - 4
- 4
- 4
- 2
- 0.1227753412517659
- - 4
- 4
- 4
- 3
- -6.1280640324577e-15
- - 4
- 4
- 4
- 4
- 0.4607393847909207
metadata:
molecule_name: h2_631g
n_electrons: 2
n_orbitals: 4

14
Chemistry/tests/TestData/FciDump/h2_anorccmb.fcidump Normal file
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@ -0,0 +1,14 @@
&FCI NORB= 2,NELEC= 2,MS2= 0,
ORBSYM= 1, 1,
ISYM=0
&END
0.60678308648 1 1 1 1
0.15821110448 2 1 2 1
0.60486756354 2 2 1 1
0.64496763778 2 2 2 2
-1.2207498577 1 1 0 0
-0.52751160572 2 2 0 0
0.0000000000 1 0 0 0
0.0000000000 2 0 0 0
0.71510433906 0 0 0 0

430
Chemistry/tests/TestData/FciDump/h2o_ccpvdz.fcidump Normal file
Просмотреть файл

@ -0,0 +1,430 @@
&FCI NORB= 9,NELEC= 10,MS2= 0,
ORBSYM= 1, 1, 1, 1, 1, 1, 1, 1, 1,
ISYM=0
&END
4.7400019749 1 1 1 1
-0.43178754325 2 1 1 1
0.63915174574E-01 2 1 2 1
1.0452023780 2 2 1 1
-0.14376382085E-01 2 2 2 1
0.75044870963 2 2 2 2
0.18948044917E-01 3 1 3 1
0.22799635801E-01 3 2 3 1
0.15144621745 3 2 3 2
0.86591287632 3 3 1 1
-0.63327099573E-02 3 3 2 1
0.67300727303 3 3 2 2
0.65586240053 3 3 3 3
0.13892414992 4 1 1 1
-0.17081617489E-01 4 1 2 1
0.14088793375E-01 4 1 2 2
0.69798875427E-02 4 1 3 3
0.29611074795E-01 4 1 4 1
-0.93920501392E-01 4 2 1 1
0.77017497905E-02 4 2 2 1
0.13601143646E-01 4 2 2 2
0.13895611119E-01 4 2 3 3
0.22711271819E-01 4 2 4 1
0.12676492938 4 2 4 2
-0.29646418745E-02 4 3 3 1
0.18512552735E-01 4 3 3 2
0.40862547859E-01 4 3 4 3
0.97694908824 4 4 1 1
-0.12360062981E-01 4 4 2 1
0.67772659272 4 4 2 2
0.60020892430 4 4 3 3
-0.92562949458E-02 4 4 4 1
-0.70670802788E-01 4 4 4 2
0.72115287356 4 4 4 4
0.30203901200E-01 5 1 5 1
0.30098560160E-01 5 2 5 1
0.12951608802 5 2 5 2
0.29819116047E-01 5 3 5 3
-0.94610543192E-02 5 4 5 1
-0.30784322823E-01 5 4 5 2
0.42598603228E-01 5 4 5 4
1.0391148433 5 5 1 1
-0.11340594426E-01 5 5 2 1
0.71354197515 5 5 2 2
0.61768528962 5 5 3 3
0.42644500770E-02 5 5 4 1
-0.39369149663E-01 5 5 4 2
0.66136462711 5 5 4 4
0.76066713825 5 5 5 5
0.14560454776 6 1 1 1
-0.22959141146E-01 6 1 2 1
0.18545423125E-02 6 1 2 2
0.46796744925E-03 6 1 3 3
-0.10537995626E-02 6 1 4 1
-0.95753435431E-02 6 1 4 2
0.74207272494E-02 6 1 4 4
0.30209973121E-02 6 1 5 5
0.10324013132E-01 6 1 6 1
-0.20988392947 6 2 1 1
0.45817145290E-02 6 2 2 1
-0.10916344148 6 2 2 2
-0.78004581421E-01 6 2 3 3
-0.98971204673E-02 6 2 4 1
-0.17740985585E-01 6 2 4 2
-0.75929596615E-01 6 2 4 4
-0.99126077378E-01 6 2 5 5
0.93433534156E-03 6 2 6 1
0.37230090831E-01 6 2 6 2
-0.42744028569E-02 6 3 3 1
0.15897247123E-02 6 3 3 2
0.57272775544E-02 6 3 4 3
0.19721061541E-01 6 3 6 3
-0.11611179709 6 4 1 1
0.74279404928E-03 6 4 2 1
-0.62790033159E-01 6 4 2 2
-0.39920585072E-01 6 4 3 3
-0.37286617760E-02 6 4 4 1
0.48164373710E-02 6 4 4 2
-0.61595364181E-01 6 4 4 4
-0.58480430575E-01 6 4 5 5
0.84601948461E-03 6 4 6 1
0.21212673614E-01 6 4 6 2
0.21743311271E-01 6 4 6 4
-0.78298701846E-02 6 5 5 1
-0.22242242507E-01 6 5 5 2
-0.98753914307E-03 6 5 5 4
0.11539639833E-01 6 5 6 5
0.41432513697 6 6 1 1
-0.20105349424E-02 6 6 2 1
0.36893806162 6 6 2 2
0.35837790599 6 6 3 3
0.67124995389E-02 6 6 4 1
0.29864024671E-01 6 6 4 2
0.34243263624 6 6 4 4
0.34893628692 6 6 5 5
-0.10860666686E-02 6 6 6 1
-0.20302523498E-01 6 6 6 2
-0.27149692451E-02 6 6 6 4
0.30235831553 6 6 6 6
0.10996407334E-01 7 1 3 1
0.12898847020E-01 7 1 3 2
-0.18811717957E-02 7 1 4 3
-0.24363426183E-02 7 1 6 3
0.63840003010E-02 7 1 7 1
0.99861774222E-02 7 2 3 1
0.40742533620E-01 7 2 3 2
-0.81039851389E-02 7 2 4 3
-0.10620706479E-01 7 2 6 3
0.57066721343E-02 7 2 7 1
0.19970206774E-01 7 2 7 2
0.24881933161 7 3 1 1
-0.42072255585E-02 7 3 2 1
0.12720275303 7 3 2 2
0.10687366584 7 3 3 3
0.81648785602E-03 7 3 4 1
-0.24299432565E-01 7 3 4 2
0.11482066163 7 3 4 4
0.12389882434 7 3 5 5
0.13906023260E-02 7 3 6 1
-0.32967236684E-01 7 3 6 2
-0.23821750976E-01 7 3 6 4
0.13471228665E-01 7 3 6 6
0.52507435856E-01 7 3 7 3
-0.39642380549E-02 7 4 3 1
-0.25482214002E-01 7 4 3 2
0.57979409352E-02 7 4 4 3
-0.88158570212E-02 7 4 6 3
-0.23136094852E-02 7 4 7 1
-0.49516935133E-02 7 4 7 2
0.13429148433E-01 7 4 7 4
0.10830204353E-01 7 5 5 3
0.61721474322E-02 7 5 7 5
-0.48533721051E-02 7 6 3 1
-0.50599732542E-01 7 6 3 2
-0.18169012635E-01 7 6 4 3
-0.24957111151E-01 7 6 6 3
-0.26793779177E-02 7 6 7 1
0.62343266339E-03 7 6 7 2
0.19216274347E-01 7 6 7 4
0.73731220282E-01 7 6 7 6
0.40556427361 7 7 1 1
-0.22128654928E-02 7 7 2 1
0.34907631250 7 7 2 2
0.35098155471 7 7 3 3
0.17808636641E-02 7 7 4 1
0.95774597961E-02 7 7 4 2
0.33015042176 7 7 4 4
0.33217695996 7 7 5 5
0.37986371586E-03 7 7 6 1
-0.14868465032E-01 7 7 6 2
0.91504470444E-03 7 7 6 4
0.29059242057 7 7 6 6
0.14565526005E-01 7 7 7 3
0.29707209271 7 7 7 7
0.10414348730E-01 8 1 3 1
0.11894841090E-01 8 1 3 2
-0.24418618239E-02 8 1 4 3
-0.21148386289E-02 8 1 6 3
0.60529523455E-02 8 1 7 1
0.53541163046E-02 8 1 7 2
-0.24871258813E-02 8 1 7 4
-0.24166639597E-02 8 1 7 6
0.57706293117E-02 8 1 8 1
0.74301048645E-02 8 2 3 1
0.50863306599E-02 8 2 3 2
-0.33834862500E-01 8 2 4 3
-0.10517107287E-01 8 2 6 3
0.43396341148E-02 8 2 7 1
0.16377332929E-01 8 2 7 2
-0.43594394018E-02 8 2 7 4
0.93053979876E-02 8 2 7 6
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0
Chemistry/tests/LiQuiDExamples/B_sto6g.dat → Chemistry/tests/TestData/LiQuiD/B_sto6g.dat
Просмотреть файл

2
MachineLearning/src/MachineLearning.csproj
Просмотреть файл

@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<PropertyGroup>
<TargetFramework>netstandard2.1</TargetFramework>
<AssemblyName>Microsoft.Quantum.MachineLearning</AssemblyName>

2
MachineLearning/tests/MachineLearningTests.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<Import Project="..\..\Build\props\tests.props" />

4
Numerics/src/Numerics.csproj
Просмотреть файл

@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
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<PackageReference Include="Microsoft.SourceLink.GitHub" Version="1.0.0" PrivateAssets="All" />
</ItemGroup>

2
Numerics/tests/NumericsTests.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<Import Project="..\..\Build\props\tests.props" />

4
Standard/src/Standard.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
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@ -30,7 +30,7 @@
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<PackageReference Include="Microsoft.SourceLink.GitHub" Version="1.0.0" PrivateAssets="All" />
</ItemGroup>

2
Standard/tests/Standard.Tests.csproj
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@ -1,4 +1,4 @@
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2005.1133-beta">
<Project Sdk="Microsoft.Quantum.Sdk/0.11.2006.403">
<Import Project="..\..\Build\props\tests.props" />