SeQuant: Symbolic Tensor Algebra in C++

Synopsis

SeQuant is a framework for performing symbolic algebra of tensors over scalar fields (regular tensors) and over operator fields (tensor operators in, e.g., quantum many-body physics). In addition to symbolic manipulation it can numerically evaluate (with an appropriate external tensor backend) general tensor algebra expressions.

Computer algebra systems (CAS) like SeQuant are typically implemented within generic CAS like Mathematica or Maple, or using high-level languages like Python. In fact, version 1 of SeQuant was written in Mathematica. However, the performance of high-level languages not sufficient for practical use cases. SeQuant is written in C++ and is designed to be as efficient as possible without loss of generality.

See detailed documentation at https://valeevgroup.github.io/SeQuant/.

Installation

The short version:

configure (from top SeQuant source dfirectory): cmake -B build -S . -DCMAKE_INSTALL_PREFIX=/path/where/sequant/to/be/installed
build and install: cmake --build build --target install

For detailed instructions see SeQuant: Installation Guide.

Build harness

We will only consider how to use SeQuant from within an existing codebase that has a CMake harness. If SeQuant has already been built and installed, it should be sufficient to add the SeQuant install prefix to CMAKE_INSTALL_PREFIX CMake cache variable and adding the following lines to the CMakeLists.txt file in your codebase:

find_package(SeQuant CONFIG REQUIRED)
target_link_libraries(your_executable_or_library_target PUBLIC SeQuant::SeQuant)

It is often desirable to build SeQuant from source within a standalone codebase; this case be done using the FetchContent CMake module as follows:

find_package(SeQuant CONFIG)
if (NOT TARGET SeQuant::SeQuant)
    cmake_minimum_required(VERSION 3.14.0)  # for FetchContent_MakeAvailable
    include(FetchContent)
    FetchContent_Declare(sequant
            GIT_REPOSITORY      https://github.com/ValeevGroup/SeQuant2.git
            )
    FetchContent_MakeAvailable(sequant)
    add_library(SeQuant::SeQuant ALIAS SeQuant)
endif()
target_link_libraries(your_executable_or_library_target PUBLIC SeQuant::SeQuant)

Developers

SeQuant is developed by the Valeev Research Group in the Department of Chemistry at Virginia Tech.

Acknowledgement

Development of SeQuant has been possible thanks to the support of the US National Science Foundation (award 2217081) and the US Department of Energy (awards DE-SC0022327 and DE-SC0022263)

ValeevGroup / SeQuant