Library for numerically computing Slater-type orbital integrals. For running on GPU, OpenACC is required. Code has been tested and compiled with Nvidia HPC SDK 20.7, 21.7 and 21.9. 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.
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.
mkdir build
cd build
cmake ..
make
The executable will be generated at build/examples/sgpu.exe
From the build directory, go into one of the example directories.
cd examples/geom_1
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.