Code

FT cleanup#296

Code

Merged

linusjoonho merged 89 commits intodevelopJoonhoLee-Group/ipie:developfrom ft_cleanupJoonhoLee-Group/ipie:ft_cleanupCopy head branch name to clipboardMay 17, 2024

+8,232-138

Commits

Commits on Aug 28, 2023

• empty files

  linusjoonho

  committed
  5445b13

• renaming empty to __init__.py

  linusjoonho

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  682cd3e

Commits on Aug 29, 2023

• adding ft_afqmc mpi test script

  linusjoonho

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  2410922

• creating estimators

  linusjoonho

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  4bb5405

• copying over relevant files for ft-afqmc

  linusjoonho

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  a67b759

• add test without using mpi. qmc/tests/test_ft_integration.py

  jiangtong1000

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  2fa3762

Commits on Aug 30, 2023

• revise; 32 to 1 walker reference. thermal folder is legacy free

  Show description for 98c4982
  jiangtong1000

  committed
  98c4982

• removing hubbard-related routines in ft-afqmc

  linusjoonho

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  8919abf

• remove thermal.qmc.options

  jiangtong1000

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  2c17e28

• recover code in legacy that was mistakely modified

  jiangtong1000

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  3810288

• remove thermal.qmc.options

  jiangtong1000

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  3bccf5e

• Removed thermal/walkers/thermal.py since it duplicates thermal/walkers/uhf_walkers.py. Removed thermal/hamiltonians/ and thermal/systems/directories. Added ueg to 0T hamiltonians/ and systems/ dire…

  Show description for 46dd6e9
  shufay

  committed
  46dd6e9

• test_thermal_walkers.py

  linusjoonho

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  7006a8a

• Merge branch 'ft_cleanup' of github.com:JoonhoLee-Group/ipie into ft_cleanup

  linusjoonho

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  0b18036

• Update hamiltonian/ueg.py and systems/ueg.py unit tests.

  shufay

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  78eaa7e

• add a ft qmc example for generic system: tests/example_generic.py

  jiangtong1000

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  0443bbf

Commits on Aug 31, 2023

• removing rest files of Hubbard in thermal code

  jiangtong1000

  committed
  bda0cb3

• clean up walker handler, remove qmc.calc file

  Show description for 389d481
  jiangtong1000

  committed
  389d481

• thermal walker test update

  linusjoonho

  committed
  6146d6a

• add generic reference json

  jiangtong1000

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  1b692e0

Commits on Sep 1, 2023

• updating thermal walker cleanup

  linusjoonho

  committed
  3fe8a61

• Merge branch 'ft_cleanup' of github.com:JoonhoLee-Group/ipie into ft_cleanup

  linusjoonho

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  c68f886

• cleanup ThermalAFQMC class for only Generic case, by inheriting ZT AFQMC class

  jiangtong1000

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  4c1e2c6

Commits on Sep 8, 2023

• Add UEG calculation as example. Fixed trial energy calculation for

  Show description for 5054bbd
  shufay

  committed
  5054bbd

Commits on Sep 9, 2023

• Removed system-dependence in thermal/trial/. Renamed system ->

  Show description for f39f066
  shufay

  committed
  f39f066

• Removed system-dependence in thermal/trial/. Renamed system ->

  Show description for ffa0ca3
  shufay

  committed
  ffa0ca3

• Readd system argument for compatibility.

  shufay

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  a2c2281

• Merge branch 'ft_cleanup' of https://github.com/JoonhoLee-Group/ipie into ft_cleanup

  shufay

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  e5ff45c

• Remove system-dependency in thermal/estimators.

  shufay

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  64356f1

• Misspelling

  shufay

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  f36f21f

Commits on Oct 2, 2023

• updates to walkers

  shufay

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  8a7ab90

• add ueg_kernel

  shufay

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  8658e8f

• changes to thermal walker cleaning up

  

  Joonho Lee

  committed
  b5f7a94

Commits on Oct 18, 2023

• Clean thermal/propagator to reflect the structure of 0T code. Test

  Show description for c840484
  shufay

  committed
  c840484

Commits on Dec 13, 2023

• Test for thermal/propagation matches legacy if we provide the same random auxiliary fields

  shufay

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  381fab0

Commits on Dec 21, 2023

• Remove system dependence from estimators/, propagating through tests and 0T code. pytest --ignore=thermal -v passes.

  shufay

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  b940a8c

Commits on Jan 3, 2024

• Updated Thermal AFQMC driver. Added thermal estimators. Added tests.

  Show description for 405b847
  shufay

  committed
  405b847

• UEG energies agree with legacy in propagators/tests Added pytests.

  shufay

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  e8f67ad

Commits on Jan 4, 2024

• Except KeyError

  shufay

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  108fb7d

• Reshape legacy Hamiltonian chol_vecs for backwards compatibility.

  shufay

  committed
  0ffdd6f

• Add flags for debugging in legacy code. Correct for backwards

  Show description for 3b64917
  shufay

  committed
  3b64917

• Updated Thermal AFQMC--tests agree with legacy for both UEG and Generic

  Show description for 01f60e0
  shufay

  committed
  01f60e0

• Comment out for backwards compatibility.

  shufay

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  96076c7

Commits on Feb 2, 2024

• Fix propagation bug in legacy. Add tests. Buffer sizing for MPI

  Show description for de50531
  shufay

  committed
  de50531

Commits on Feb 25, 2024

• Fixed buffer sizing for FT-AFQMC and MPI, specifically for the comb population

  Show description for 6c83d86
  shufay

  committed
  6c83d86

Commits on Mar 4, 2024

• remove ueg in ipie/systems and ft tests in ipie/qmc/tests

  shufay

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  54d4acd

• remove ueg from ipie/hamiltonians

  shufay

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  e262624

• remove ueg from ipie/hamiltonians

  shufay

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  87077d8

• remove FT reference data from ipie/qmc/tests/reference_data

  shufay

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  518d1cf

Commits on Mar 5, 2024

• remove ueg in ipie/systems

  shufay

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  cb6435b

• undo minor 0T change

  shufay

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  2c2bb32

• Remove ueg_kernel compilation in thermal/estimators

  shufay

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  bfedef8

Commits on Mar 8, 2024

• Update tests and restore system dependence in this branch.

  shufay

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  51e8ae3

• Moved ipie.thermal to ipie.addons.thermal

  shufay

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  13e0978

Commits on Mar 9, 2024

• Merge branch 'develop' of https://github.com/JoonhoLee-Group/ipie into ft_cleanup

  shufay

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  c3790c5

• fix merge error

  shufay

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  b34884b

Commits on Mar 11, 2024

• Added calc.py with build_thermal_afqmc_driver and example.

  shufay

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  682dd7f

Commits on Mar 12, 2024

• Add thermal AFQMC example and analysis code.

  shufay

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  1518800

• Fix pylint errors

  shufay

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  21d6876

• Restore ipie/estimators to develop

  shufay

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  5816762

Commits on Mar 13, 2024

• Remove 0T tests.

  shufay

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  81171a4

• Add FT MPI integration test reference files.

  shufay

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  b5e32e1

• Edit example to be less computationally expensive.

  shufay

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  11db442

• Fix pylint error and update tests.

  shufay

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  598b023

• Update example

  shufay

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  3ad8b76

• Add __init__.py file for pytest.

  shufay

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  c374986

Commits on Mar 16, 2024

• Remove ueg_kernels import. Use legacy's update_weight in

  Show description for 63a0d3c
  shufay

  committed
  63a0d3c

• Try adding cythonized ueg_kernels to thermal/utils

  shufay

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  7994a1f

• Skip pytest if cython modules are not built.

  shufay

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  1274022

• Remove ueg_kernels import in utils/ueg.py

  shufay

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  db599e5

Commits on Mar 17, 2024

• Skip pytest for tests that invoke fock_ueg imports.

  shufay

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  39abb9b

• Skip pytest for tests that invoke fock_ueg imports

  shufay

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  1ee949d

• Add tests. Fix pylint warnings.

  shufay

  committed
  335b04e

• Fix pylint dangerous-default-value in setting default argument

  Show description for 2dadcbe
  shufay

  committed
  2dadcbe

Commits on Mar 18, 2024

• Add reference data.

  shufay

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  3a78d3b

• Add tests and edit verbosity.

  shufay

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  3a96c30

Commits on Mar 22, 2024

• Rename nstack to stack_size and stack_length to nstack.

  shufay

  committed
  80ff261

Commits on Apr 4, 2024

• Fixed imaginary time trace by using the entire GF in print_cut

  shufay

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  c4e93ba

• Merge branch 'develop' of https://github.com/JoonhoLee-Group/ipie into ft_cleanup

  shufay

  committed
  0db1190

• Fix example.

  shufay

  committed
  3b8b70f

Commits on Apr 8, 2024

• Define ThermalQMCOpts and ThermalPopController. Replaced input

  Show description for de780e6
  shufay

  committed
  de780e6

• Bugfix in legacy.

  shufay

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  e576ce1

• Skip test without cython build.

  shufay

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  c478bcd

• Add license

  shufay

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  366c499

Commits on Apr 10, 2024

• Addressing PR #296 comments

  shufay

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  061d8f1

• Bugfixes and addressing #296 (comment)

  shufay

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  a88f3ac

Commits on Apr 11, 2024

• Add cplx kwarg to ipie.trial_wavefunction.SingleDet

  shufay

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  afb86f7

• Fix pylint errors.

  shufay

  committed
  63ea0e6

Commits on May 17, 2024

• Remove cplx kwarg in ipie.trial_wavefunction.SingleDet

  shufay

  committed
  20d10a9