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Yasuaki-Ito/GANSU

GPU Accelerated Numerical Simulation Utility for Quantum Chemistry

cudagpgpuhartree-fockpost-hartree-fockquantum-chemistry

GANSU

Overview

GANSU (GPU Accelerated Numerical Simulation Utility) is an open-source quantum chemistry software designed for high-performance computations on modern computing architectures. This software aims to accelerate quantum chemistry simulations using advanced computational techniques such as GPU parallelization and efficient algorithms.

Features

  • Hartree-Fock Methods: Includes RHF, UHF, and ROHF implementations.
  • Parallel computing: Accelerates almost all operations on the GPU, achieving true speedup through custom implementations from scratch.
  • Flexible Input Options: Supports standard file formats such as XYZ and Gaussian basis set files.
  • The numerical calculations in this software are performed using 64-bit double precision floating-point arithmetic.
  • etc.

Supported computations

  • Hartree-Fock methods

    • Restricted Hartree-Fock (RHF)
    • Unrestricted Hartree-Fock (UHF)
    • Restricted Open-Shell Hartree-Fock (ROHF)
    • RI approximation (Density Fitting) (RHF, UHF, ROHF)
    • Direct-RI (RHF)
      • RI approximation (Density Fitting) without storing three-center integrals
    • Direct SCF (RHF)

  • Post-Hartree-Fock methods

    • Møller-Plesset Perturbation Theory (RMP2, RMP3, RI-RMP2, UMP2)
    • Coupled Cluster (RCCSD, RCCSD(T))
    • Full Configuration Interaction (RFCI)

  • Initial Guess

    • Core Hamiltonian (RHF, UHF, ROHF)
    • Generalized Wolfsberg-Helmholz (GWH) (RHF, UHF, ROHF)
    • Superposition of Atomic Densities (SAD) (RHF, UHF, ROHF)
    • Given density matrix (RHF, UHF, ROHF)

  • Convergence algorithms

    • Damping (RHF, UHF, ROHF)
    • Optimal Damping (RHF, ROHF)
    • DIIS (RHF, UHF, ROHF)

  • Molecular integrals

    • Overlap integrals
      • McMurchie-Davidson algorithm (s-, p-, d-, f-, g-, h-, and i-orbitals)
    • Kinetic energy and nuclear attraction integrals
      • McMurchie-Davidson algorithm (s-, p-, d-, f-, g-, h-, and i-orbitals)
      • Obara-Saika algorithm (s-, p-, d-, and f-orbitals)
    • Electron repulsion integrals
      • McMurchie-Davidson algorithm (s-, p-, d-, f-, g-, h-, and i-orbitals)
      • Head-Godon-Pople algorithm (s- and p-orbitals)
      • Swartz Screening
    • Electron repulsion integrals for density fitting (RI approximation)
      • McMurchie-Davidson algorithm (s-, p-, d-, f-, and g-orbitals)
      • Head-Godon-Pople algorithm (s-, p-, and d-orbitals for basis functions, s-, p-, d-, f-, and g-orbitals for auxiliary basis functions)
    • Boys function

  • Charge analysis

    • Mulliken population analysis (RHF, UHF, ROHF)

  • Bond order analysis

    • Mayer bond order (RHF, UHF, ROHF)
    • Wiberg bond order (RHF, UHF, ROHF)

  • Export

    • Export wave function information in the Molden format for visualization

Todo / Not Implemented yet

  • Convergence algorithms
    • Optimal Damping (UHF)
    • EDIIS
    • ADIIS
  • Initial Guess
    • Random
    • Load the precomputed coefficients/Fock matrix
  • Excited State Methods
    • Algebraic Diagrammatic Construction (ADC)
    • Equation-of-Motion Coupled Cluster (EOM-CC)
    • Time-Dependent Hartree-Fock (TDHF)
  • Density Functional Theory (DFT)
  • GPU implementation
    • Total spin (UHF)
  • Charge analysis
    • Lowdin population analysis
    • Hirshfeld population analysis

Installation

Prerequisites

  • Hardware
    • NVIDIA GPU with CUDA Compute Capability 8.0, 8.6, 9.0 or later
    • x86_64 / ARM architecture
  • Software
    • C++ 17 or later
    • CMake 3.31 or later
    • NVIDIA CUDA Toolkit 12.9 or later
    • cuBLAS 12.9 or later
    • cuSOLVER 11.7 or later

Directory Structure

Top-level directory structure

.
├─ basis/
├─ auxiliary_basis/
├─ doc/
│   └─ html/
├─ include/
├─ parameter_recipe/
├─ script/
├─ src/
│   └─ boys/
├─ test/
├─ xyz/
│   ├─ large_molecular/
│   ├─ larger_molecular/
│   └─ monatomic/
├─ CMakeLists.txt
├─ LICENSE
├─ Parameter.md
└─ README.md

Description of the directories and files

File/Directory Description
basis/ Contains the basis set files (e.g., sto-3g.gbs) downloaded from Basis Set Exchange, and the precomputed density matrix cache files (e.g., sto-3g.sad) for SAD
auxiliary_basis/ Contains the auxiliary basis set files (e.g., cc-pvdz-rifit.gbs) downloaded from Basis Set Exchange
doc/ Contains document materials
doc/html/ Contains the Doxygen-generated documentation
include/ Contains the header files
parameter_recipe/ Contains the parameter recipes for convenience
script/ Script files
src/ Contains the source files
src/boys/ Contains a precomputed file for the Boys function
test/ Contains the test files
xyz/ Contains the XYZ files (e.g., H2O.xyz)
xyz/large_molecular/ Contains the XYZ files for large molecules (e.g., fullerene.xyz). RI approximation (density fitting) may be necessary for them.
xyz/larger_molecular/ Contains the XYZ files for larger molecules (e.g., C720.xyz). Direct-SCF may be necessary for them.
xyz/monatomic/ Contains the XYZ files for monatomic molecules (e.g., H.xyz)
CMakeLists.txt CMake configuration file
LICENSE License file
Parameter.md Parameter overview and description
README.md Project overview and installation instructions

Build instructions

  1. Copy the source code.
git clone https://github.com/Yasuaki-Ito/GANSU.git
  1. Create a build directory and configure the build using CMake:
cd GANSU
mkdir build
cd build
cmake ..
  1. Build the software using the generated Makefile:
make
  1. Run the H2 molecule example:
./HF_main -x ../xyz/H2.xyz -g ../basis/sto-3g.gbs -m RHF

Note

To enable support for higher angular momentum orbitals in the RI approximation, uncomment the relevant lines in CMakeLists.txt. Be aware that doing so may result in a substantially longer compilation time.

Usage

Usage

./HF_main [options]

Please see Parameters for options.

Short options:

Short option Long option Description
-m --method Method (RHF, UHF, ROHF)
-v --verbose Verbose mode
-p --parameter_file Parameter recipe file
-x --xyzfilename XYZ file
-g --gbsfilename Gaussian basis set file
-ag --auxiliary_gbsfilename Gaussian auxiliary basis set file
-c --charge Charge of the molecule

Examples

Example 1: H2 molecule
./HF_main -x ../xyz/H2.xyz -g ../basis/sto-3g.gbs -m RHF
Example 2: H2O molecule using a parameter recipe file

Command-line option "-p" specifies the parameter recipe file that contains pre-defined parameters for the calculation.

How to give the parameter recipe file:

./HF_main -p ../parameter_recipe/RHF_OptimalDamping.txt -x ../xyz/H2O.xyz -g ../basis/cc-pvdz.gbs

This command is equivalent to the following command:

./HF_main --parameter_file ../parameter_recipe/RHF_OptimalDamping.txt --xyzfilename ../xyz/H2O.xyz --gbsfilename ../basis/cc-pvdz.gbs

The contents of the parameter recipe file RHF_OptimalDamping.txt are as follows:

xyzfilename = ../xyz/H2O.xyz
gbsfilename = ../basis/sto-3g.gbs
method = RHF
convergence_method = OptimalDamping

Note

Parameters in the recipe file are overwritten by the command-line options.

Example 3: Fullerene (C60) molecule using RI approximation

If the molecule is large, it is recommended to use the RI approximation (density fitting) to reduce the memory usage. The auxiliary basis set file is required for the RI approximation.

./HF_main -x ../xyz/large_molecular/fullerene.xyz -g ../basis/sto-3g.gbs --eri_method ri -ag ../auxiliary_basis/cc-pvdz-rifit.gbs

License BSD 3-Clause

GANSU (GPU Accelerated Numerical Simulation Utility)

Copyright (c) 2025-2026, Hiroshima University and Fujitsu Limited All rights reserved.

This software is licensed under the BSD 3-Clause License.
You may obtain a copy of the license in the LICENSE file
located in the root directory of this source tree or at:
https://opensource.org/licenses/BSD-3-Clause

Publications

  1. Satoki Tsuji, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki, Koji Nakano, Victor Parque and Akihiko Kasagi, A GPU Implementation of the Second- and Third-Order Møller-Plesset Perturbation Theory, in Proc. of International Symposium on Computing and Networking Workshops, pp. 90-96, Yamagata, Yamagata, November 2025. (DOI)
  2. Hong Gao, Yasuaki Ito, Koji Nakano, Satoshi Imamura, Akihiko Kasagi and Satoki Tsuji, Fully GPU-Accelerated Full Configuration Interaction for Exact Molecular Ground-state Energy Calculation, in Proc. of International Symposium on Computing and Networking, pp. 48-57, Yamagata, Yamagata, November 2025. (DOI)
  3. Kanta Suzuki, Yasuaki Ito, Nobuya Yokogawa, Satoki Tsuji, Koji Nakano, Victor Parque and Akihiko Kasagi, GPU Acceleration of RI-RMP2 Correlation Energy Computation, in Proc. of International Symposium on Computing and Networking, pp. 174-180, Yamagata, Yamagata, November 2025. (DOI)
  4. Satoki Tsuji, Yasuaki Ito, Haruto Fujii, Nobuya Yokogawa, Kanta Suzuki, Koji Nakano, Victor Parque, Akihiko Kasagi, GPU-Accelerated Fock Matrix Computation with Efficient Reduction, Applied Sciences, vol. 15, no. 9, 4779, April 2025. (DOI)
  5. Haruto Fujii, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki, Satoki Tsuji, Koji Nakano, Victor Parque, Akihiko Kasagi, Efficient GPU Implementation of the McMurchie-Davidson Method for Shell-Based ERI Computations, Applied Sciences, vol. 15, no. 5, 2572, February 2025. (DOI)
  6. Satoki Tsuji, Yasuaki Ito, Koji Nakano, Akihiko Kasagi, GPU Acceleration of the Boys Function Evaluation in Computational Quantum Chemistry, Concurrency and Computation: Practice and Experience, vol. 37, no. 2, e8328, 2025. (DOI)
  7. Kanta Suzuki, Yasuaki Ito, Haruto Fujii, Nobuya Yokogawa, Satoki Tsuji, Koji Nakano and Akihiko Kasagi, GPU Acceleration of Head-Gordon-Pople Algorithm, in Proc. of International Symposium on Computing and Networking, pp. 115-124, Naha, Okinawa, November 2024. (DOI)
  8. Nobuya Yokogawa, Yasuaki Ito, Satoki Tsuji, Haruto Fujii, Kanta Suzuki, Koji Nakano and Akihiko Kasagi, Parallel GPU Computation of Nuclear Attraction Integrals in Quantum Chemistry, in Proc. of International Symposium on Computing and Networking Workshops, pp. 163-169, Naha, Okinawa, November 2024. (DOI)
  9. Satoki Tsuji, Yasuaki Ito, Haruto Fujii, Nobuya Yokogawa, Kanta Suzuki, Koji Nakano and Akihiko Kasagi, Dynamic Screening of Two-Electron Repulsion Integrals in GPU Parallelization, in Proc. of International Symposium on Computing and Networking Workshops, pp. 211-217, Naha, Okinawa, November 2024. (DOI)
  10. Haruto Fujii, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki, Satoki Tsuji, Koji Nakano, and Akihiko Kasagi, A GPU Implementation of McMurchie-Davidson Algorithm for Two-Electron Repulsion Integral Computation, in Proc. of 15th International Conference of Parallel Processing and Applied Mathematics (PPAM 2024), LNCS 15579, pp. 210-224, 2025. (DOI)
  11. Yasuaki Ito, Satoki Tsuji, Haruto Fujii, Kanta Suzuki, Nobuya Yokogawa, Koji Nakano, Akihiko Kasagi, Introduction to Computational Quantum Chemistry for Computer Scientists, in Proc. of International Parallel and Distributed Processing Symposium Workshops, pp. 273-282, May 2024. (DOI)
  12. Satoki Tsuji, Yasuaki Ito, Koji Nakano, Akihiko Kasagi, Efficient GPU-Accelerated Bulk Evaluation of the Boys Function for Quantum Chemistry, in Proc. of International Symposium on Computing and Networking Workshops, pp. 49-58, Matsue, Shimane, November 2023. (DOI)

Additional resources (Japanese)

A series of articles explaining how to use GANSU in Japanese is available on Zenn:

Languages

Cuda50.6%C++46.6%TypeScript1.7%Python0.7%CSS0.2%CMake0.2%C0.0%Shell0.0%HTML0.0%

Contributors

YA
BSD 3-Clause "New" or "Revised" License
Created February 27, 2025
Updated March 4, 2026