Library for numerically computing Slater-type orbital integrals. For running on GPU, OpenACC is required. A compatible compiler should be used. Testing has been done with NVHPC SDK version 24.9. A wrapper library for Libcint (https://github.com/sunqm/libcint) is also provided for Gaussian integrals. It should be noted that version 5.3.0 of libcint is required at the moment.
This library uses the resolution of the identity (RI) approximation. Thus, auxiliary and main basis sets must be specified.
For STOs, functions up to 6h (5g for derivatives) are available for the auxiliary basis set. With up to 6h auxiliary functions, it is not recommended to go beyond 4f in the main basis. The library requires user supplied basis sets. See the examples folder for formatting inputs. Atoms up to Zn are currently supported.
Note: This repository is an experimental research project, and functionality related to the prolate spheroidal coordinate system is still in progress and particularly unstable.
Source the script that automatically loads modules and adds dependencies to PATH:
source env.set.local0
For other users, this bash script may be a helpful example to see how to install / load necessary dependencies.
cmake -Bbuild
cmake --build build -j 16
The executable will be generated at build/examples/sgpu.exe
Go into one of the example directories inside the build directory.
cd build/examples/lih_VK1
Then execute SlaterGPU within this directory to run the test.
../sgpu.exe
After running, if successful the directory should contain the output files "A", "Ciap", "SENT", and "pVp".
If running on multiple GPUs, it's advised to have the number of OpenMP threads equal to the number of GPUs. i.e. set the following environment variable
export OMP_NUM_THREADS=<ngpu>
There are example calculations in SlaterGPU/examples/ with integral files denoted generally as INT_ref. It should be noted that normally, the three center coefficients, Ciap, are generated, but were omitted due to Git's file size limit.
Please see LICENSE file for licensing information.
Pixi should automatically install whatever dependencies are necessary to run a pixi task (except NVHPC, which cannot yet be installed automatically). Run tasks with pixi run <TASK> where <TASK> is one of the following:
- clean Remove example output files
- test Test SlaterGPU executable on a small molecular system
- test-in-gh-action Test SlaterGPU executable on a small molecular system in a github actions environment
Above list generated with pixi task list
Configuration of tasks and dependencies can be found in the pixi.toml file.