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diffqc
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dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
https://dqc.readthedocs.io/
Apache License 2.0
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[ENH] wavefunction at coordinates
#16
lamthuy
opened
1 year ago
1
Installation error using pip
#15
arunppsg
closed
1 year ago
2
[BUG] Bug in `optimal_geometry` for KS case
#14
sofroniewn
opened
2 years ago
1
Add initial asv benchmarks
#13
sofroniewn
opened
2 years ago
5
[ENH] Performance/ Benchmarking/ Scaling
#12
sofroniewn
opened
2 years ago
4
Add optimal_geometry method
#11
sofroniewn
closed
2 years ago
4
[ENH] Geometry optimization
#10
sofroniewn
closed
2 years ago
8
[BUG] Big difference in PySCF vs dqc vibrational frequencies
#9
sofroniewn
closed
2 years ago
4
[BUG] Unable to compute ir_spectrum
#8
sofroniewn
closed
2 years ago
3
[BUG] Wrong number of vibrational frequencies
#7
sofroniewn
closed
2 years ago
1
[BUG] Differentiable tensor atom position error if molecule initialized from string
#6
sofroniewn
closed
2 years ago
4
[BUG] Customized meta-GGA functional
#5
ml-electron-project
closed
2 years ago
2
[ENH] Will dqc support a solid system with externel potentials?
#4
floatingCatty
closed
2 years ago
1
[ENH] GPU support
#3
ml-electron-project
closed
2 years ago
1
[BUG] different density matrix and Basis by using pscf and dqc
#2
JSchmie
closed
3 years ago
10
[BUG] calculate density matrix
#1
JSchmie
closed
3 years ago
5