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Add periodic boundary conditions with full 1BZ sampling #93

Merged
merged 36 commits into from
Dec 8, 2023
Merged

Add periodic boundary conditions with full 1BZ sampling #93

merged 36 commits into from
Dec 8, 2023

Commits on Oct 31, 2023

  1. For some reason, typing extensions was not installing bundled with fl… 

    …ax. It has now been added to requirements
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    jackbaker1001 committed Oct 31, 2023
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  2. 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 solid objects from PySCF output
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Commits on Nov 1, 2023

  1. 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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    jackbaker1001 committed Nov 1, 2023
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Commits on Nov 2, 2023

  1. Figured out that the coulomb energy needs a repulsion_tensor for ever… 

    …y crystal momentum conserving k-point quartet in the 1BZ. Tihs is now dealt with in _package_outputs (which I hope to refactor at some point). We now have this for the full and irreducible BZ. We should now be able to calculate the coulomb energy
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    jackbaker1001 committed Nov 2, 2023
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Commits on Nov 7, 2023

  1. Disabled symmetry adaptive functions for now. Will come back to this … 

    …later. All k-pairs now computer for coulomb energy
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    jackbaker1001 committed Nov 7, 2023
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  2. Non XC conribution to total energy is correct

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    jackbaker1001 committed Nov 7, 2023
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Commits on Nov 8, 2023

  1. density and its gradients are now computable

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  2. Refactoring of functional.py to accept Solid

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  3. Added NotImplementedErrors for HFX methods in solids.

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  4. Raised B3LYP tests tolerance. We should perhaps remove this test enti… 

    …rely as the version of B3LYP we implement is actually different to the LibXC version
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  5. Taken B3LYP tests from CI

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  6. re-worked train.py to take Solid instances

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    jackbaker1001 committed Nov 8, 2023
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  7. Fixing tests

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  8. Fixed bug in training functiojs

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    jackbaker1001 committed Nov 8, 2023
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  9. Another bug fixed

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Commits on Nov 9, 2023

  1. Changes to allow solid computaiton in train.py

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    jackbaker1001 committed Nov 9, 2023
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Commits on Nov 10, 2023

  1. (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 energy. (2) Most method in train.py now support solids.
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  2. Fix wrong kwargs being passed

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    jackbaker1001 committed Nov 10, 2023
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  3. another wrong kwarg problem

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    jackbaker1001 committed Nov 10, 2023
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  4. MO gradients implemented. Began modifying linear mixing SCF loop to d… 

    …eal with solids
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  5. Forgot to commit molecule changes for mo grads

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  6. Whoops, shouln't have left arguments

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  7. changes to eigenproblem to allow for N_k fock matrices to be diagonal… 

    …ized. 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

  1. fixes to eigenproblem to allow vectorization along k-point dimension

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    jackbaker1001 committed Nov 15, 2023
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Commits on Nov 20, 2023

  1. Crystal orbitals now are used in density calculations.

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    jackbaker1001 committed Nov 20, 2023
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Commits on Nov 21, 2023

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

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    jackbaker1001 committed Nov 21, 2023
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  2. Added some input handling

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    jackbaker1001 committed Nov 21, 2023
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  3. minor scf refactoring

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    jackbaker1001 committed Nov 21, 2023
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Commits on Nov 22, 2023

  1. test restructure to add solids, sold training test added

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    jackbaker1001 committed Nov 22, 2023
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Commits on Nov 23, 2023

  1. New tutorial for BZ sampling and updated the gamma only notebook

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    jackbaker1001 committed Nov 23, 2023
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  2. non xc energy test for solid hydrogen

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    jackbaker1001 committed Nov 23, 2023
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  3. LDA and GGA functionals now tested for Solids

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    jackbaker1001 committed Nov 23, 2023
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Commits on Dec 6, 2023

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

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    jackbaker1001 committed Dec 6, 2023
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  2. restric tensorflow verion

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    jackbaker1001 committed Dec 6, 2023
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  3. Changes to notebooks

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    jackbaker1001 committed Dec 6, 2023
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Commits on Dec 8, 2023

  1. Adding colab badges

    PabloAMC committed Dec 8, 2023
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