SlaterGPU

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. 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.

For compiling run

mkdir build
cd build
cmake ..
make

By default, the integration grid is evaluated in double precision. For additional performance, one can specify mixed precision at compile time by setting -DEVL64=0 in CMake_CXX_FLAGS i.e. by passing -DCMake_CXX_FLAGS="-DEVL64=0" when configuring.

By default the GTO wrapper library is not built. To build this wrapper include -DDO_GTO=True as a CMake flag, and set an environment variable LIBCINT_PATH to your Libcint install. When using a GTO basis, a main basis file named basis and an auxiliary basis file named aux are required. These files should be in Gaussian format and include the specification for all atoms of interest.

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>

An example for computing the integrals is provided in the examples folder.

Please see LICENSE file for licensing information.