pc2 / eris-fpga

Electron Repulsion Integrals on FPGA

Source Code for Computing and Compressing Electron Repulsion Integrals on FPGAs

This repository contains the FPGA kernels for computing and compressing electron repulsion integrals, citation:

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Wu, Xin; Kenter, Tobias; Schade, Robert; Kühne, Thomas D.; Plessl, Christian (2023):
Computing and Compressing Electron Repulsion Integrals on FPGAs.
In Proc. IEEE International Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023. To appear.

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How to build the FPGA kernels?

dpcpp -DL_A=${am_a} -DL_B=${am_b} -DL_C=${am_c} -DL_D=${am_d}   \
      -DNQTBT=${nqtbt} -DNPRIC=${npric} -DNBITS=${nbits}        \
      -std=c++2b -Wall -Wextra -Wpedantic -Werror -fPIC         \
      -fintelfpga -O3 -qactypes                                 \
      -c eri-fpga.cpp -o eri-fpga.o
dpcpp -fPIC -shared -fintelfpga -O3 eri-fpga.o                  \
      -Xshardware -Xsboard=${FPGA_BOARD} -Xsparallel=16 -Xsv    \
      -Xsffp-reassociate -Xsffp-contract=fast                   \
      -o eri-fpga.so

where

• am_a: the angular momentum for Gaussian-type orbital a
• am_b: the angular momentum for Gaussian-type orbital b
• am_c: the angular momentum for Gaussian-type orbital c
• am_d: the angular momentum for Gaussian-type orbital d
• nqtbt: the number of quartets per batch execution
• npric: the number of private copies for data in FPGA local memory
• nbits: the bitwidth for the compression of electron repulsion integrals
• FPGA_BOARD: the FPGA board specification