Issues

• Stochastic Gradient on Quadrature config

  sail-sg/d4ft#26 · Filter by author Fadelis98 opened on Mar 1, 2024
  1

• Crystal support

  sail-sg/d4ft#25 · Filter by author Fadelis98 opened on Feb 29, 2024

• Jax-SCF

  sail-sg/d4ft#23 · Filter by author AlexanderMath opened on Sep 10, 2023

• Documentation

  sail-sg/d4ft#18 · Filter by author zekun-shi opened on Aug 8, 2023

• Better convergences for complex basis set / XC

  sail-sg/d4ft#15 · Filter by author zekun-shi opened on Aug 1, 2023
  1

  

• NaN xc gradient of hydrogen atom under 6-31g basis

  sail-sg/d4ft#13 · Filter by author zekun-shi opened on Jul 28, 2023
  

• More careful spin multiplicity handling

  sail-sg/d4ft#12 · Filter by author zekun-shi opened on Jul 26, 2023

• Add final fock diagonalization

  sail-sg/d4ft#11 · Filter by author zekun-shi opened on Jul 26, 2023

• [Numerics] semi-local functionals from jax-xc only works with float64

  sail-sg/d4ft#10 · Filter by author zekun-shi opened on Jul 25, 2023

• Memory issue

  sail-sg/d4ft#7 · Filter by author zekun-shi opened on Jul 6, 2023

• [BUG] support for large basis set

  sail-sg/d4ft#6 · Filter by author zekun-shi opened on Jul 6, 2023
  2

  

• Geometry Optimization

  sail-sg/d4ft#5 · Filter by author zekun-shi opened on Jul 6, 2023

• Correct Band Structure

  sail-sg/d4ft#4 · Filter by author zekun-shi opened on Jun 14, 2023

• Multipole

  sail-sg/d4ft#3 · Filter by author zekun-shi opened on Jun 14, 2023

• More efficient orthogonalization

  sail-sg/d4ft#2 · Filter by author zekun-shi opened on Jun 14, 2023

• Benchmark different implementations of Boys functions on CUDA

  sail-sg/d4ft#1 · Filter by author zekun-shi opened on Jun 14, 2023