THCPP

THCPP is a C++ implementation of the tensor hypercontraction algorithm to factorize the two electron integrals. In particular it implements the interpolative separable density fitting algorithm with centroidal Veronoi tesselation algorithm [1].

The code will write factorized two-electron integrals in the QMCPACK format, for use in auxiliary field quantum Monte Carlo simulations [2].

Requirements

To build the code you will require:

• c++-11 compliant compiler
• fftw3
• mpi
• scalapack
• hdf5
• cmake

Building

To compile do (assuming mkl):

mkdir build && cd build
CC=mpicc CXX=mpic++ cmake -DMKL_FLAG=cluster -DMPIEXEC_EXECUTABLE=srun -DMPIEXEC_NUMPROC_FLAG=-n ../

For other scalapack implementations use:

mkdir build && cd build
CC=mpicc CXX=mpic++ cmake -DSCALAPACK_LIBRARIES="/path/to/libscalapack" -DMPIEXEC_EXECUTABLE=srun -DMPIEXEC_NUMPROC_FLAG=-n ../

Testing

Unit tests can be run with ctest:

cd build
ctest

References

[1]	Kun Dong, Wei Hu, and Lin Lin J. Chem. Theory Comput. 14, 1311 (2018)

[2]	Fionn D Malone, Shuai Zhang, and Miguel A Morales, J. Chem. Theory Comput. 15, 256 (2019)