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Stochastic Gradient on Quadrature config

Status: Open.

#26 In sail-sg/d4ft;

· Fadelis98 opened on Mar 1, 2024

Crystal support

Status: Open.

#25 In sail-sg/d4ft;

· Fadelis98 opened on Feb 29, 2024

Jax-SCF

Status: Open.

#23 In sail-sg/d4ft;

· AlexanderMath opened on Sep 10, 2023

Documentation

Status: Open.

#18 In sail-sg/d4ft;

· zekun-shi opened on Aug 8, 2023

Better convergences for complex basis set / XC

Status: Open.

#15 In sail-sg/d4ft;

· zekun-shi opened on Aug 1, 2023

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

Status: Open.

#13 In sail-sg/d4ft;

· zekun-shi opened on Jul 28, 2023

More careful spin multiplicity handling

Status: Open.

#12 In sail-sg/d4ft;

· zekun-shi opened on Jul 26, 2023

Add final fock diagonalization

Status: Open.

#11 In sail-sg/d4ft;

· zekun-shi opened on Jul 26, 2023

[Numerics] semi-local functionals from <code>jax-xc</code> only works with <code>float64</code>

Status: Open.

#10 In sail-sg/d4ft;

· zekun-shi opened on Jul 25, 2023

Memory issue

Status: Open.

#7 In sail-sg/d4ft;

· zekun-shi opened on Jul 6, 2023

[BUG] support for large basis set

Status: Open.

#6 In sail-sg/d4ft;

· zekun-shi opened on Jul 6, 2023

Geometry Optimization

Status: Open.

#5 In sail-sg/d4ft;

· zekun-shi opened on Jul 6, 2023