Code

Magnetization Density Estimator#4531

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prckent merged 39 commits intoQMCPACK:developQMCPACK/qmcpack:developfrom rcclay:new_mag_densityrcclay/qmcpack:new_mag_densityCopy head branch name to clipboardApr 10, 2023

+1,163-7

Commits

Commits on Feb 1, 2023

• Script used to check mag density reference data

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  f0c76bb

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Commits on Feb 6, 2023

• Add test_MagDensity.cpp to cmake

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Commits on Feb 7, 2023

• Merge branch 'develop' into new_mag_density

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• Add spo target link for unit test

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• Merge branch 'develop' into new_mag_density

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Commits on Feb 8, 2023

• Fix constructor for spinor

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Commits on Feb 23, 2023

• Merge branch 'develop' of https://github.com/qmcpack/qmcpack into new_mag_density

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Commits on Feb 24, 2023

• Merge branch 'develop' of https://github.com/qmcpack/qmcpack into new_mag_density

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Commits on Feb 27, 2023

• Improper indexing for valid magnetization density inputs. Fixed

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• MagnetizationDensity test up through MagDensityInput initialization.

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  5cea893

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• Rename test_MagDensity to test_MagnetizationDensity

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• Add scaffolding for MagnetizationDensity

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• Split the implementation and header files.

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Commits on Mar 6, 2023

• Add proper constructor.

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Commits on Mar 14, 2023

• Add initial cut of spawning and hdf5 functions

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• Merge branch 'develop' into new_mag_density

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• Add friend class scaffolding for testing

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Commits on Mar 15, 2023

• Add some checks for spawnCrowClone and copy constructor

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  a3f1d8a

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• Finish up copy constructor test

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Commits on Mar 21, 2023

• Very rough maybe functional first implementation

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Commits on Mar 22, 2023

• Fix behavior of ConstantSPOSet for virtual particle moves

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• Real fix. Learn C++

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Commits on Mar 23, 2023

• Unit test passes. Try to access at application level. Template error hell

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  246af0f

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• Fix compilation issue

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  6bfc5b4

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Commits on Mar 24, 2023

• Forgot to add name initialization for Mag Density

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• Writes to H5 file. Unfortunately writes inf.

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• Debug state for hdf5 dump.

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  9168cf9

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• Fix multiprecision issues. Full/Mix prec and real/complex pass

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  761af9b

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• Fix NAN/INF issue for hdf5. Seems to be functional

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Commits on Mar 27, 2023

• Add comments

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• Clang format

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• Merge branch 'develop' into new_mag_density

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• Adapt to new TrialWaveFunction constructor

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Commits on Mar 28, 2023

• Reenable myName_ in MagnetizationDensityInput. Symptom of debugging

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Commits on Mar 29, 2023

• Eliminate templating for integration. Explicit instantiation of grid in cpp

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• Merge branch 'develop' into new_mag_density

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• clang-format and merge

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Commits on Apr 10, 2023

• Merge branch 'develop' into new_mag_density

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  91c8d9f

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• Fix stray comma in python test

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