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Electron-phonon extension#294

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m-baumgarten wants to merge 74 commits intoJoonhoLee-Group:developJoonhoLee-Group/ipie:developfrom m-baumgarten:multiel_holsteinm-baumgarten/ipie_holstein:multiel_holsteinCopy head branch name to clipboard

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Commits

Commits on Feb 9, 2024

• fixed typo

  m-baumgarten

  committed
  f7310b8

• holstein with toyozawa trial, coherent state trial todo

  m-baumgarten

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  4ffbe56

Commits on Feb 16, 2024

• working toyozawa implementation for 1 electron, 1D Holstein

  m-baumgarten

  committed
  fa6f13b

Commits on Feb 23, 2024

• multi-electron implementation. toyozawa very dodgy

  m-baumgarten

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  caf7a34

Commits on Mar 3, 2024

• Some einsum cleanup

  

  m-baumgarten

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  e7507f7

Commits on Mar 4, 2024

• added variationcal code to ipie and example run file

  

  m-baumgarten

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  bf49a31

• holstein propagator cleanup

  

  m-baumgarten

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  2ef4fb8

Commits on Mar 5, 2024

• moved files to adhere to addons infrastructure

  

  m-baumgarten

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  f0a10a6

• changed folder name from ipie/addons/ephqmc to ipie/addons/eph

  

  m-baumgarten

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  582a24e

• Merge branch 'develop' into multiel_holstein

  fdmalone

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  f9d70d5

• changed directory name finally

  

  m-baumgarten

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  69e1ef5

• Merge branch 'multiel_holstein' of github.com:m-baumgarten/ipie_holstein into multiel_holstein

  

  m-baumgarten

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  7925ba9

• Cleanup of HolsteinModel class plus some explanation of the model.

  

  m-baumgarten

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  ccc2649

• added __init__ files in new directories

  m-baumgarten

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  ce14a30

• cleaned up comments and added docstring

  m-baumgarten

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  d839b23

Commits on Mar 6, 2024

• added energy estimator, more or less identical to the one in ipie/estimators/energy.py

  m-baumgarten

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  00870e5

• removed addon imports and dispatch to local_energy_holstein

  m-baumgarten

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  e2e703b

• enabled AFQMC.build by adding some dummy parameters to HolsteinPropagator.build

  m-baumgarten

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  dab3687

• added docstring to EphWalkers and moved initial trial.calc_overlap from run script to EphWalkers.build

  m-baumgarten

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  ad5c2cd

Commits on Mar 7, 2024

• renamed Eph classes to EPh

  m-baumgarten

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  e782941

• fix optimize position

  m-baumgarten

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  096ea3f

• Docstrings and renaming of HolsteinPropagatorImportance

  m-baumgarten

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  b425c44

• varaitional clean up, removed comments and moved gab to estimators.py

  m-baumgarten

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  3a578a2

Commits on Mar 8, 2024

• docstrings and type specifications

  m-baumgarten

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  f79e95a

• added licensing header

  m-baumgarten

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  4ea65a6

• renamed phonon displacements stored in EPhWalkers.x to EPhWalkers.phonon_disp

  m-baumgarten

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  7eec46b

Commits on Mar 10, 2024

• docstrings with math

  m-baumgarten

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  c01760f

• removed redundant calculation of greens function

  m-baumgarten

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  e59ead6

• added abstract functions, required for every new trial

  m-baumgarten

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  a3c3675

• intializes greens functions new and sets overlap in build

  m-baumgarten

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  317dcf3

Commits on Mar 11, 2024

• extra layer for propagators from addons

  m-baumgarten

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  ee14708

• reformatted code

  m-baumgarten

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  eeeb44c

• Merge branch 'develop' into multiel_holstein

  fdmalone

  authored
  58ed7af

• renamed EPhWalkers.total_ovlp to EPhWalkers.ovlp_perm

  m-baumgarten

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  93e6a49

• calc_greens_function and calc_overlap are now "purer", calc_overlap still sets walkers.ph_ovlp and walkers.el_ovlp

  m-baumgarten

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  3edb5e8

• Merge branch 'multiel_holstein' of github.com:m-baumgarten/ipie_holstein into multiel_holstein

  m-baumgarten

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  4c72ba7

• energy estimator unit test

  m-baumgarten

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  d66d467

• no more hamiltonian needed for trial initialisation. pass w0 instead

  m-baumgarten

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  20d86a2

• fixed bug with final reshaping causing dimensions to be mixed up

  m-baumgarten

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  24a99d5

• added variational_energy to toyozawa

  m-baumgarten

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  dfb3a4d

Commits on Mar 12, 2024

• added calc_energy to coherent state trial and made it abstractmethod

  m-baumgarten

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  a0cfab5

• added unittests for propagation and variational

  m-baumgarten

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  cf8f379

• utils for unittests

  m-baumgarten

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  28d40df

• reformatting

  m-baumgarten

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  298ad97

• added verbosity for toyozawa_variational

  m-baumgarten

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  51b48a1

• fixed bug with local_energy, where coherent state expectation value of X was wrong by factor of sqrt(2)

  m-baumgarten

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  6fb14af

• added g_tensor in anticipation of generalization

  m-baumgarten

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  5a0a70a

• unittests for ephwalkers

  m-baumgarten

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  9dfd155

• unittests for trial methods

  m-baumgarten

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  c355ffa

• docstring

  m-baumgarten

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  40c5ed5

• reformatting

  m-baumgarten

  committed
  3b1256f

• light reformatting

  m-baumgarten

  committed
  27b5365

Commits on Mar 13, 2024

• removed redundant sqrt(m*w)

  m-baumgarten

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  a801b80

• minor bug fixes

  m-baumgarten

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  42faa91

Commits on Mar 20, 2024

• example for holstein model 4 electrons

  m-baumgarten

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  5d7c560

Commits on Mar 30, 2024

• Merge branch 'develop' into multiel_holstein

  fdmalone

  authored
  ee78aad

Commits on Apr 16, 2024

• jax imports in tests guarded

  m-baumgarten

  committed
  92e3620

• Merge branch 'multiel_holstein' of github.com:m-baumgarten/ipie_holstein into multiel_holstein

  m-baumgarten

  committed
  1a86cb4

• removed run_test in holstein example and renamed test_estimators

  m-baumgarten

  committed
  9bcb208

Commits on Jul 22, 2024

• Merge branch 'develop' into multiel_holstein

  m-baumgarten

  authored
  0ebe6f2

Commits on Aug 4, 2024

• removed jax dependency in example

  m-baumgarten

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  705d1e6

• Merge branch 'multiel_holstein' of github.com:m-baumgarten/ipie_holstein into multiel_holstein

  m-baumgarten

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  44bea2d

• accommodates new Propagator dict

  m-baumgarten

  committed
  4963d63

Commits on Aug 5, 2024

• jax workaround like torch

  m-baumgarten

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  e02282c

Commits on Sep 6, 2024

• fixed pytests

  m-baumgarten

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  44505b5

• fixed pylint errors

  m-baumgarten

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  fab267b

• fixed remaining health errors

  m-baumgarten

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  03f7b05

• Merge branch 'develop' into multiel_holstein

  linusjoonho

  authored
  40e9128

Commits on Sep 7, 2024

• fixed examples and black

  m-baumgarten

  committed
  b73fdd7

• Merge branch 'multiel_holstein' of github.com:m-baumgarten/ipie_holstein into multiel_holstein

  m-baumgarten

  committed
  cc4d29d

• fixed example

  m-baumgarten

  committed
  fb69584

Commits on Nov 5, 2024

• Merge branch 'develop' into multiel_holstein

  linusjoonho

  authored
  530c5ff

• Merge branch 'develop' into multiel_holstein

  linusjoonho

  authored
  42cdff4

Commits on Dec 10, 2024

• Merge branch 'develop' into multiel_holstein

  linusjoonho

  authored
  d9582f7