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Unify slaterjastrow #134

Merged
merged 65 commits into from
Mar 11, 2022
Merged

Unify slaterjastrow #134

merged 65 commits into from
Mar 11, 2022

Commits on Jul 9, 2021

  1. install

    @NicoRenaud
    NicoRenaud committed Jul 9, 2021
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  2. started jastrow graph

    @NicoRenaud
    NicoRenaud committed Jul 9, 2021
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Commits on Jul 12, 2021

  1. added graph

    @NicoRenaud
    NicoRenaud committed Jul 12, 2021
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  2. added graph jastrow

    @NicoRenaud
    NicoRenaud committed Jul 12, 2021
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Commits on Jul 13, 2021

  1. LongTensor node data

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  2. add mgcn locally to fix embedding

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  3. bidirectional graph

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  4. added slater jastrow graph class

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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  5. refac jast

    @NicoRenaud
    NicoRenaud committed Jul 13, 2021
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Commits on Jul 14, 2021

  1. added notebooks

    @NicoRenaud
    NicoRenaud committed Jul 14, 2021
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Commits on Aug 17, 2021

  1. create new slater jastrow clas

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  2. refactored tests

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  3. working the refactoring

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  4. fix kinetic calcilation

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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  5. compare backflow

    @NicoRenaud
    NicoRenaud committed Aug 17, 2021
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Commits on Aug 18, 2021

  1. fix test hvd

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  2. fix sampler test

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  3. fix scf

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  4. fix test utils

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  5. fix jastrow test

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  6. remove test jastrow orbital dependent

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  7. init file in test folders

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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  8. fix jastrow tst

    @NicoRenaud
    NicoRenaud committed Aug 18, 2021
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Commits on Aug 19, 2021

  1. bypass hvd test for now

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  2. remove tables mendeleev

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  3. init of the elec-elec jastrpw

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  4. refactor test solver

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  5. remove ref to orb de jastrow

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  6. fix test wavefunction

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  7. remove test values

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  8. change graph jastrow to take mol as arg

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  9. remove assert on expected energy in the base class

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  10. updated example

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  11. fix test graph

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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  12. change name of tests

    @NicoRenaud
    NicoRenaud committed Aug 19, 2021
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Commits on Oct 5, 2021

  1. remove unused var

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  2. made plot not autoload

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  3. remove plot load from slaterjastrow

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  4. correct path to plot routine

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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  5. remove unused import of plot routine

    @NicoRenaud
    NicoRenaud committed Oct 5, 2021
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Commits on Oct 7, 2021

  1. fix import of plot data

    @NicoRenaud
    NicoRenaud committed Oct 7, 2021
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Commits on Oct 11, 2021

  1. fixed batch energy

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  2. remove sampler.walkers

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  3. use only nwalkers even in resampling and increase the numner of points

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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  4. print number sampking points

    @NicoRenaud
    NicoRenaud committed Oct 11, 2021
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Commits on Oct 14, 2021

  1. fix issue with reweighting sampling points

    @NicoRenaud
    NicoRenaud committed Oct 14, 2021
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Commits on Oct 18, 2021

  1. Merge pull request #135 from NLESC-JCER/lean_sampler 

    Lean sampler
    @NicoRenaud
    NicoRenaud authored Oct 18, 2021
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  2. batch single point

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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  3. grey value

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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  4. added simple metropolis

    @NicoRenaud
    NicoRenaud committed Oct 18, 2021
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Commits on Oct 19, 2021

  1. jastrow cobined term kernels as modulelist

    @NicoRenaud
    NicoRenaud committed Oct 19, 2021
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Commits on Oct 20, 2021

  1. added energy plotter bin

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  2. simplified combining jastrows

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  3. added possiblity to have odd number of elec

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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  4. fixed orb conf cas

    @NicoRenaud
    NicoRenaud committed Oct 20, 2021
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Commits on Oct 21, 2021

  1. charge and spin info correct in plamms

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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  2. Merge pull request #136 from NLESC-JCER/spin 

    added possiblity to have odd number of elec
    @NicoRenaud
    NicoRenaud authored Oct 21, 2021
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  3. fix dump of tuple of torch tensors

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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  4. added pints interface to samplers

    @NicoRenaud
    NicoRenaud committed Oct 21, 2021
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Commits on Oct 26, 2021

  1. added metropolis hasting with assymetric proposal

    @NicoRenaud
    NicoRenaud committed Oct 26, 2021
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Commits on Oct 27, 2021

  1. added test for pints sampler

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  2. added mh with assymetric distribution

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  3. added pints to setup

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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  4. added test for mh

    @NicoRenaud
    NicoRenaud committed Oct 27, 2021
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Commits on Oct 29, 2021

  1. clean up

    @NicoRenaud
    NicoRenaud committed Oct 29, 2021
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