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sail-sg
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d4ft
A JAX library for Density Functional Theory.
Apache License 2.0
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Stochastic Gradient on Quadrature config
#26
Fadelis98
opened
6 months ago
0
Crystal support
#25
Fadelis98
opened
6 months ago
0
basis optimization
#24
Szkered
closed
10 months ago
0
Jax-SCF
#23
AlexanderMath
opened
1 year ago
0
Add visualization script
#22
Szkered
closed
1 year ago
0
fix row_wise qr
#21
Szkered
closed
1 year ago
0
Refactor spherical gto
#20
Szkered
closed
1 year ago
0
Auto benchmark
#19
Szkered
closed
1 year ago
0
Documentation
#18
Szkered
opened
1 year ago
0
Spherical GTO
#17
Szkered
closed
1 year ago
0
Automate benchmarking process
#16
Szkered
closed
1 year ago
1
Better convergences for complex basis set / XC
#15
Szkered
opened
1 year ago
1
OSS
#14
Szkered
closed
1 year ago
0
NaN xc gradient of hydrogen atom under 6-31g basis
#13
Szkered
opened
1 year ago
0
More careful spin multiplicity handling
#12
Szkered
opened
1 year ago
0
Add final fock diagonalization
#11
Szkered
opened
1 year ago
0
[Numerics] semi-local functionals from `jax-xc` only works with `float64`
#10
Szkered
opened
1 year ago
0
Oss refactor
#9
Szkered
closed
1 year ago
0
Convergence of SGD
#8
Szkered
closed
1 year ago
0
Memory issue
#7
Szkered
opened
1 year ago
0
[BUG] support for large basis set
#6
Szkered
opened
1 year ago
2
Geometry Optimization
#5
Szkered
opened
1 year ago
0
Correct Band Structure
#4
Szkered
opened
1 year ago
0
Multipole
#3
Szkered
opened
1 year ago
0
More efficient orthogonalization
#2
Szkered
opened
1 year ago
0
Benchmark different implementations of Boys functions on CUDA
#1
Szkered
opened
1 year ago
0