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NLESC-JCER
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QMCTorch
Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
https://qmctorch.readthedocs.io/
Apache License 2.0
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change batching stragegy
#120
NicoRenaud
closed
3 years ago
0
Combined jastrow
#119
NicoRenaud
closed
3 years ago
0
Merge the latest development in master
#118
NicoRenaud
closed
3 years ago
0
Improve hamiltonian monte carlo
#117
matthijsdewit111
closed
3 years ago
1
Boys handy
#116
NicoRenaud
closed
3 years ago
0
Expose the kwargs of the backflow trans
#115
NicoRenaud
closed
3 years ago
0
Expose DFT LDA from the calculators
#114
NicoRenaud
closed
3 years ago
0
Replacing HF by DFT calculation
#113
NicoRenaud
closed
1 year ago
0
Refactor Jastrow with jastrow kernel
#112
NicoRenaud
closed
3 years ago
0
Fix random generator
#111
NicoRenaud
closed
3 years ago
0
fix protype of the function
#110
NicoRenaud
closed
3 years ago
0
Compare backflow basline
#109
NicoRenaud
closed
3 years ago
0
fix path
#108
NicoRenaud
closed
3 years ago
0
repr of odbf
#107
NicoRenaud
closed
3 years ago
0
fixed the grad of the slater jastrow wf
#106
NicoRenaud
closed
3 years ago
0
Separate backflow
#105
NicoRenaud
closed
3 years ago
0
Fix backflow
#104
NicoRenaud
closed
3 years ago
0
Issue102 kineticpooling
#103
NicoRenaud
closed
3 years ago
0
Remove kinpool
#102
NicoRenaud
closed
3 years ago
1
changed process_position
#101
NicoRenaud
closed
3 years ago
0
Process positions could be faster
#100
NicoRenaud
closed
3 years ago
1
Atomicorbital backflow
#99
NicoRenaud
closed
3 years ago
0
Backflow orbitals
#98
NicoRenaud
closed
3 years ago
1
New Jastrow
#97
NicoRenaud
closed
1 year ago
0
Refactor Jastrow to help combine terms
#96
NicoRenaud
closed
1 year ago
0
Rename wf
#95
NicoRenaud
closed
3 years ago
0
replace tensor by as_tensor
#94
NicoRenaud
closed
3 years ago
0
Organize test
#93
NicoRenaud
closed
3 years ago
0
Refactor jastrow
#92
NicoRenaud
closed
3 years ago
0
Horovod integration
#91
matthijsdewit111
closed
3 years ago
0
Horovod test sometimes fell
#90
NicoRenaud
closed
3 years ago
3
Examples can now be run without errors, also some typos fixed
#89
matthijsdewit111
closed
3 years ago
1
Development
#88
NicoRenaud
closed
3 years ago
0
Design of Neural Jastrow
#87
NicoRenaud
closed
1 year ago
0
Generic Jastrow Factor
#86
NicoRenaud
closed
1 year ago
0
Benchmark the current pade-jastrow factors
#85
NicoRenaud
closed
1 year ago
0
Improving sampling techniques
#84
NicoRenaud
opened
3 years ago
0
Distributed RPC framework of pytorch
#83
NicoRenaud
closed
1 year ago
0
Using Distributed Data Parallel module of pytorch
#82
NicoRenaud
closed
1 year ago
0
Benchmark/Optimization of the MH sampling
#81
NicoRenaud
opened
3 years ago
0
Horovod integration
#80
NicoRenaud
opened
3 years ago
1
Elec nuc jastrow
#79
NicoRenaud
closed
3 years ago
0
Development
#78
NicoRenaud
closed
3 years ago
0
Fix cusp weight dim
#77
NicoRenaud
closed
3 years ago
0
Fix track obs
#76
NicoRenaud
closed
3 years ago
0
Correlated orbitals cusp weight
#75
NicoRenaud
closed
3 years ago
0
introduced batch in prep_opt
#74
NicoRenaud
closed
3 years ago
0
Refac slater pooling
#73
NicoRenaud
closed
3 years ago
0
Correlated orbitals
#71
NicoRenaud
closed
3 years ago
0
reorganize files
#70
NicoRenaud
closed
3 years ago
0
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