Code

v0.2.0#6

Code

Merged

EricaCMitchell merged 92 commits intoCCQC:masterCCQC/Quax:masterfrom EricaCMitchell:dipolesEricaCMitchell/Quax:dipolesCopy head branch name to clipboardAug 21, 2024

+6,095-3,531

Commits

Commits on Aug 21, 2023

• Remove deprecated jax... experimental and ops.index_add

  EricaCMitchell

  committed
  e500821

Commits on Aug 24, 2023

• Differentiate loop variables

  EricaCMitchell

  committed
  30fa207

Commits on Aug 28, 2023

• Working Quax with JAX Updated

  EricaCMitchell

  committed
  86a7b80

Commits on Sep 15, 2023

• Removed quax_core ints, updated Libint

  EricaCMitchell

  committed
  6863468

• Fix whitespace

  EricaCMitchell

  committed
  9c9c5da

Commits on Sep 18, 2023

• First attempt OEI core derivs

  EricaCMitchell

  committed
  f3c93a7

Commits on Sep 19, 2023

• oei_core_derivs

  EricaCMitchell

  committed
  3145c02

Commits on Sep 20, 2023

• OpenMP for Libint Ints

  EricaCMitchell

  committed
  4312df8

Commits on Sep 22, 2023

• Start to generalize to use multiple basis sets

  EricaCMitchell

  committed
  05a1e0e

Commits on Sep 25, 2023

• Change tei to eri

  EricaCMitchell

  committed
  1614558

Commits on Sep 26, 2023

• F12 Derivatives and basisset generalization

  EricaCMitchell

  committed
  8eacd28

Commits on Sep 27, 2023

• Fixed broken tests from last commit

  EricaCMitchell

  committed
  9bbb27f

Commits on Sep 28, 2023

• Generalize to use multiple basis sets

  EricaCMitchell

  committed
  bc1160a

Commits on Oct 2, 2023

• F12 ints machinery, first steps to mp2-f12

  EricaCMitchell

  committed
  fe3ac4f

Commits on Oct 5, 2023

• WIP: F12 basis set issues

  EricaCMitchell

  committed
  8219520

Commits on Oct 6, 2023

• Form BS once, simplify max_nprim and max_l

  EricaCMitchell

  committed
  b3c9ffe

Commits on Oct 12, 2023

• HDF5 w/ OMP, Add printing, Change check_disk, MP2-F12 Dev

  EricaCMitchell

  committed
  0c7b6a5

• Clarify makefile

  EricaCMitchell

  committed
  eabf2cc

Commits on Oct 17, 2023

• Stable_sort for CABS, VXC intermediates

  EricaCMitchell

  committed
  2dc0cc0

Commits on Oct 19, 2023

• B Intermediate Correct, New Partial TEI Algo

  EricaCMitchell

  committed
  9709da2

• Working MP2-F12/3C(FIX)

  EricaCMitchell

  committed
  99e0285

Commits on Oct 27, 2023

• Fix MP2 and MP2F12 mixup, libint2 calls, and disk check. MP2F12 dev

  EricaCMitchell

  committed
  8c9c792

• MP2-F12 bas JAX call

  EricaCMitchell

  committed
  25fc8e6

• Fix F12^2 Disk maxes

  EricaCMitchell

  committed
  f4670de

Commits on Oct 30, 2023

• Remove pre-allocated lookup arrays, fix primals

  EricaCMitchell

  committed
  5b8cf18

Commits on Nov 7, 2023

• Standardize creation of indices

  EricaCMitchell

  committed
  84df1c3

• Remove extraneous calls, don't use at for full tensor

  EricaCMitchell

  committed
  8db0cfb

• Merge branch 'f12' of https://github.com/EricaCMitchell/Quax into f12

  EricaCMitchell

  committed
  47640ab

Commits on Nov 28, 2023

• CABS progress

  EricaCMitchell

  committed
  440b1be

• Better AM sorting

  EricaCMitchell

  committed
  c687fda

Commits on Nov 29, 2023

• Threading fixed

  EricaCMitchell

  committed
  5cd77ff

• Passes S12 @ C_cabs == 0

  EricaCMitchell

  committed
  4609553

Commits on Dec 12, 2023

• CABS C.T @ S22 @ C == 1, and deriv == 0

  EricaCMitchell

  committed
  8139634

• More mem efficient F12 algo

  EricaCMitchell

  committed
  53b9423

Commits on Dec 15, 2023

• Back to einsums, and testing CABS (WIP)

  EricaCMitchell

  committed
  1c8d4e5

Commits on Jan 3, 2024

• Working MP2-F12, custom JVP for SVD, working CABS singles

  EricaCMitchell

  committed
  21b077a

Commits on Jan 4, 2024

• Docs update, commenting

  EricaCMitchell

  committed
  be2fba0

Commits on Jan 22, 2024

• Spectral shift for MP2-F12

  EricaCMitchell

  committed
  d662549

Commits on Jan 25, 2024

• Overhaul of libint_interface

  EricaCMitchell

  committed
  c593054

• Put into separate disk files

  EricaCMitchell

  committed
  6e977ab

Commits on Jan 31, 2024

• OEI Screeing WIP

  EricaCMitchell

  committed
  feb3132

Commits on Feb 1, 2024

• OEI shellpairs Work

  EricaCMitchell

  committed
  3d1c157

Commits on Feb 6, 2024

• WIP Schwarz Screening

  EricaCMitchell

  committed
  0fc48f0

Commits on Feb 7, 2024

• Working Schwarz screening

  EricaCMitchell

  committed
  d55ab2e

Commits on Feb 8, 2024

• Working 2e Screening?

  EricaCMitchell

  committed
  fe0e2a1

• Makefile

  EricaCMitchell

  committed
  4cd013a

• tei_deriv working, not disk

  EricaCMitchell

  committed
  b7fab0f

Commits on Feb 9, 2024

• OEI Disk mem no copy

  EricaCMitchell

  committed
  0c6820d

Commits on Feb 12, 2024

• TEI/OEI disk writing

  EricaCMitchell

  committed
  2b1856d

Commits on Feb 13, 2024

• Proper Schwarz Screening, clean-up of errant disk algos

  EricaCMitchell

  committed
  7b82e83

Commits on Feb 16, 2024

• FC Approx Working

  EricaCMitchell

  committed
  579ed1f

• Remove printing

  EricaCMitchell

  committed
  ed76ab6

• Fix partial

  EricaCMitchell

  committed
  c610ff5

Commits on Mar 22, 2024

• JAX Loops for Iterations

  EricaCMitchell

  committed
  b60a65a

• First commit

  EricaCMitchell

  committed
  f6f7a2e

Commits on Mar 23, 2024

• Dipole Ints working

  EricaCMitchell

  committed
  08af293

Commits on Mar 28, 2024

• Derivative dipole ints

  EricaCMitchell

  committed
  bca4bc0

Commits on Mar 29, 2024

• HF Dipole Moments

  EricaCMitchell

  committed
  1707221

Commits on Apr 1, 2024

• Dipole for all methods

  EricaCMitchell

  committed
  cd5cec9

Commits on Apr 2, 2024

• IR Intensities WIP

  EricaCMitchell

  committed
  69f2a6f

Commits on Apr 4, 2024

• IR Intensities

  EricaCMitchell

  committed
  3c6bacd

• Rewrite core.py

  EricaCMitchell

  committed
  b80c306

Commits on Apr 5, 2024

• Mod tests, MP2-F12

  EricaCMitchell

  committed
  08b574a

• Clean-up

  EricaCMitchell

  committed
  ffd307d

• Dipole ints disk

  EricaCMitchell

  committed
  459de07

Commits on Apr 8, 2024

• Quadrupole ints working

  EricaCMitchell

  committed
  08b1d16

• Quadrupole for all methods

  EricaCMitchell

  committed
  90381a8

• Minor fix

  EricaCMitchell

  committed
  72cbdf8

Commits on Apr 15, 2024

• Better if/else for perms

  EricaCMitchell

  committed
  d77e957

• Perturb MP2-F12 Fock

  EricaCMitchell

  committed
  5454830

Commits on May 20, 2024

• Fix config, frzn_core, COM, and test tols

  EricaCMitchell

  committed
  f7865fc

Commits on Jun 11, 2024

• Update CI Python

  EricaCMitchell

  committed
  84f593b

Commits on Jun 24, 2024

• Fix tests

  EricaCMitchell

  committed
  37f9079

• README and versioning

  EricaCMitchell

  committed
  b9b0c6e

• Reversioning

  EricaCMitchell

  committed
  6a8b539

• Update GitHub CI

  EricaCMitchell

  committed
  c77a392

• CI PythonPath, JAX version

  EricaCMitchell

  committed
  c2a0b74

• CI can't find module

  EricaCMitchell

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  ebee9b7

• CI missing pybind11

  EricaCMitchell

  committed
  7756485

• CI missing Eigen

  EricaCMitchell

  committed
  2241c05

• Fix test_hessian, use diff pytest cmd

  EricaCMitchell

  committed
  066738e

• CI numpy version

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  committed
  b93bd6c

• CI Psi4 from conda-forge

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  committed
  c390ed7

• CI conda-forge

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  committed
  55e16d8

• CI solver issues

  EricaCMitchell

  committed
  8e88856

Commits on Aug 21, 2024

• CI set solver for python

  EricaCMitchell

  committed
  adf2cd9

• Use resources from Molssi Cookiecutter CMS

  EricaCMitchell

  committed
  902b21b

• Skip test_dipoles.py, include .so in installation

  EricaCMitchell

  committed
  f8b55b1

• Update README, generic makefile

  EricaCMitchell

  committed
  0403d67

• Fix CI ordering, missed change in makefile

  EricaCMitchell

  committed
  d46cc13

• Fix versioning

  EricaCMitchell

  committed
  65a99ea

• CI schedule, update Python versions

  EricaCMitchell

  committed
  2846db8