Open-Quantum-Platform/openqp

Open Quantum Platform: OpenQP

August 23, 2024

Open Quantum Platform (OpenQP) is a quantum chemical platform featuring cutting-edge capabilities like Mixed-Reference Spin-Flip (MRSF)-TDDFT with an emphasis on open-source ecosystem.

Key Features

Autonomous Modules of Quantum Chemistry Theories for Easy Interoperability
Flexible prototyping through a Python wrapper, PyOQP
Ground and Excited State Properties by MRSF-TDDFT
Nonadiabatic Coupling based on TLF Technology using MRSF-TDDFT
New Exchange-Correlation Functionals of DTCAM series for MRSF-TDDFT
Ground State Properties by HF and DFT theories
Geometry Optimization, Transition State Search, and Conical Intersection Search by SciPy and DL-Find
LibXC Integration to support a variety of exchange-correlation functionals
Support for Molden File Format for visualization, compatible with many graphic software tools
DFT-D4 Dispersion Correction
OpenMP and MPI Parallelization and BLAS/LAPACK Optimization for high performance

Upcoming Features

Spin-Orbit Coupling by Relativistic MRSF-TDDFT
Ionization Potential/Electron Affinity by EKT-MRSF-TDDFT

Quickstart

Requirements

GCC, G++, Gfortran: Version >= 8
CMake: Version >= 3.25
cffi: Perform pip install cffi
ninja (optional)
MPI Library: OpenMPI For MPI Support. Consult detailed documentation for other MPI libraries

Download the Source Files

git clone https://github.com/Open-Quantum-Platform/openqp.git

Compile

OpenMP Support

cd openqp
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF
ninja -C build install
cd pyoqp
pip install .

OpenMP and MPI Support

cd openqp
cmake -B build -G Ninja -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON
ninja -C build install
cd pyoqp
pip install .

OpenMP and MPI Support using make

cd openqp
cmake -B build -DUSE_LIBINT=OFF -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=mpif90 -DCMAKE_INSTALL_PREFIX=. -DENABLE_OPENMP=ON -DLINALG_LIB_INT64=OFF -DENABLE_MPI=ON
make -C build install
cd pyoqp
pip install .

Use -DUSE_LIBINT=ON to replace the default ERI based on Rys Quadrature with libint.
Use -DLINALG_LIB_INT64=OFF to ensure compatibility with third-party software like libdlfind compiled with 32-bit BLAS.

Environmental Settings

export OPENQP_ROOT=/path/to/openqp                           # Path to the Root of openqp
export OMP_NUM_THREADS=4                                     # The number of cores to be used for OpenMP runs
export LD_LIBRARY_PATH=$OPENQP_ROOT/lib:$LD_LIBRARY_PATH

Special Environmental Settings for MKL Math Library:

export MKL_INTERFACE_LAYER="@_MKL_INTERFACE_LAYER@"
export MKL_THREADING_LAYER=SEQUENTIAL

Test

openqp --run_tests all     # Run all tests from all folders in examples

Run

For OpenMP or sequential run:

openqp any_example_file.inp

For OpenMP and MPI run:

mpirun -np number_of_mpi openqp any_example_file.inp

Detailed Documentation

For more in-depth information, visit:

OpenQP Documentation

Citing OpenQP

If you use OpenQP in your research, please cite the following papers:

Mironov V, Komarov K, Li J, Gerasimov I, Mazaheri M, Park W, Lashkaripour A, Oh M, Nakata H, Ishimura K, Huix-Rotllant M, Lee S, and Choi CH. "OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem" Journal of Chemical Theory and Computation, 2024
Park W, Komarov K, Lee S, and Choi CH. "Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory." The Journal of Physical Chemistry Letters. 2023 Sep 28;14(39):8896-908.
Lee S, Filatov M, Lee S, and Choi CH. "Eliminating Spin-Contamination of Spin-Flip Time-Dependent Density Functional Theory Within Linear Response Formalism by the Use of Zeroth-Order Mixed-Reference (MR) Reduced Density Matrix." The Journal of Chemical Physics, vol. 149, no. 10, 2018.
Lee S, Kim EE, Nakata H, Lee S, and Choi CH. "Efficient Implementations of Analytic Energy Gradient for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT)." The Journal of Chemical Physics, vol. 150, no. 18, 2019.

Contributors

Cheol Ho Choi, Kyungpook National University, South Korea, cheolho.choi@gmail.com, https://www.openqp.org
Seunghoon Lee, Seoul National University, South Korea, seunghoonlee89@gmail.com
Vladimir Mironov, vladimir.a.mironov@gmail.com
Konstantin Komarov, constlike@gmail.com
Jingbai Li, Hoffmann Institute of Advanced Materials, China, lijingbai2009@gmail.com
Igor Gerasimov, i.s.ger@yandex.ru
Hiroya Nakata, Fukui Institute for Fundamental Chemistry, Japan, nakata.hiro07@gmail.com
Mohsen Mazaherifar, Kyungpook National University, South Korea, moh.mazaheri@gmail.com
Legal Notice

See the separate LICENSE file.

Open-Quantum-Platform / openqp

readme