Code

Updated experiment scripts#95

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jackbaker1001 merged 47 commits intomainXanaduAI/GradDFT:mainfrom new_experimentsXanaduAI/GradDFT:new_experimentsCopy head branch name to clipboardDec 12, 2023

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Commits

Commits on Oct 31, 2023

• For some reason, typing extensions was not installing bundled with flax. It has now been added to requirements

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• Added a new solid class to handle the full BZ sampling periodic case. We also have a kpoint info class, able to take information about the IBZ if required. New PySCF parsers in pyscf.py for making …

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Commits on Nov 1, 2023

• kinetic + external is correct, but I need to reconsider array typing as I forgot that BZ samping makes many quantities complex valued. Jax is yet to complain though.

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Commits on Nov 2, 2023

• Figured out that the coulomb energy needs a repulsion_tensor for every crystal momentum conserving k-point quartet in the 1BZ. Tihs is now dealt with in _package_outputs (which I hope to refactor a…

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Commits on Nov 7, 2023

• Disabled symmetry adaptive functions for now. Will come back to this later. All k-pairs now computer for coulomb energy

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• Non XC conribution to total energy is correct

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Commits on Nov 8, 2023

• density and its gradients are now computable

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• Refactoring of functional.py to accept Solid

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• Added NotImplementedErrors for HFX methods in solids.

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• Raised B3LYP tests tolerance. We should perhaps remove this test entirely as the version of B3LYP we implement is actually different to the LibXC version

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• Taken B3LYP tests from CI

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• re-worked train.py to take Solid instances

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• Fixing tests

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• Fixed bug in training functiojs

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• Another bug fixed

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Commits on Nov 9, 2023

• Changes to allow solid computaiton in train.py

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Commits on Nov 10, 2023

• (1) changes to how the fock matrix is computed in auto diff. We only ever need to autodiff the xc part because we already have the one electron and coulomb potentials from when we computed the ener…

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• Fix wrong kwargs being passed

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• another wrong kwarg problem

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• MO gradients implemented. Began modifying linear mixing SCF loop to deal with solids

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• Forgot to commit molecule changes for mo grads

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• Whoops, shouln't have left arguments

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• changes to eigenproblem to allow for N_k fock matrices to be diagonalized. Broadcasting is appropriate even for input matrices without an N_k dimension should should work for molecules and solids

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Commits on Nov 15, 2023

• fixes to eigenproblem to allow vectorization along k-point dimension

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Commits on Nov 20, 2023

• Crystal orbitals now are used in density calculations.

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Commits on Nov 21, 2023

• Proper handling of all ERI types in PySCF input parsing.

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• Added some input handling

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• minor scf refactoring

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Commits on Nov 22, 2023

• test restructure to add solids, sold training test added

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Commits on Nov 23, 2023

• New tutorial for BZ sampling and updated the gamma only notebook

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• non xc energy test for solid hydrogen

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• LDA and GGA functionals now tested for Solids

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Commits on Dec 6, 2023

• perhaps tf bug with linux is because pytest versions aren't consistent.

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• restric tensorflow verion

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• Changes to notebooks

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Commits on Dec 8, 2023

• Adding colab badges

  

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• New experiments: training dimers and atoms generalization

  

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• Updating the experiments

  

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• Updated experiment scripts

  

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• Updating train dimers non tms

  

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• Update train_dimers_nontransition_metals.py

  

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• Updating the example files

  

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• Update evaluate_noise.py

  

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• Update evaluate_noise.py

  

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• Update evaluate_noise.py

  

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• Deleting DS_Store files

  

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• Revert "Deleting DS_Store files"

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