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sail-sg
/
d4ft
A JAX library for Density Functional Theory.
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5
Issues:
18
Forks:
2
sail-sg/d4ft Issues
Stochastic Gradient on Quadrature config
Updated
3 months ago
Crystal support
Updated
3 months ago
Jax-SCF
Updated
8 months ago
[BUG] support for large basis set
Updated
9 months ago
Comments count
2
Automate benchmarking process
Closed
9 months ago
Comments count
1
Documentation
Updated
10 months ago
Better convergences for complex basis set / XC
Updated
10 months ago
Comments count
1
Convergence of SGD
Closed
10 months ago
NaN xc gradient of hydrogen atom under 6-31g basis
Updated
10 months ago
More careful spin multiplicity handling
Updated
10 months ago
Add final fock diagonalization
Updated
10 months ago
[Numerics] semi-local functionals from `jax-xc` only works with `float64`
Updated
10 months ago
Memory issue
Updated
a year ago
Geometry Optimization
Updated
a year ago
Correct Band Structure
Updated
a year ago
Multipole
Updated
a year ago
More efficient orthogonalization
Updated
a year ago
Benchmark different implementations of Boys functions on CUDA
Updated
a year ago