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Fix HoppingMatrix with new schema #61

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merged 4 commits into from
Apr 30, 2024

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JosePizarro3
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@JosePizarro3 JosePizarro3 commented Apr 30, 2024

I added HoppingMatrix and CrystalFieldSplitting properties, as well as WignerSeitz as a variable.

@JFRudzinski @Bernadette-Mohr @ndaelman-hu please, note that rank, in order for setting the dynamic shape of value requires to have some quantities already define during instantiation of the class. In this example of HoppingMatrix, rank=[self.n_orbitals, self.n_orbitals], hence we need to instantiate during parsing/normalizing like hopping_matrix = HoppingMatrix(n_orbitals=4).

I still need to:

  • Add testing here
  • Add normalization in HoppingMatrix to extract other physical properties (like DOS, bands, Fermi surfaces) --> TODO in another branch with the help of @mohammadnakhaee

Closes #60

@JosePizarro3 JosePizarro3 self-assigned this Apr 30, 2024
@JosePizarro3 JosePizarro3 linked an issue Apr 30, 2024 that may be closed by this pull request
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I will merge this (just a simple definition with dummy testing) and work on #52 . Then I will revisit the fact that from HoppingMatrix we can generate electronic structure properties (DOS, ElectronicEigenvalues, ElectronicBandGap, etc).

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Pull Request Test Coverage Report for Build 8896720689

Details

  • 17 of 17 (100.0%) changed or added relevant lines in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage increased (+0.05%) to 98.22%

Totals Coverage Status
Change from base Build 8877524170: 0.05%
Covered Lines: 607
Relevant Lines: 618

💛 - Coveralls

@JosePizarro3 JosePizarro3 merged commit efceab6 into develop Apr 30, 2024
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@JosePizarro3 JosePizarro3 deleted the 60-fix-hoppingmatrix-with-new-schema branch April 30, 2024 14:45
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Fix HoppingMatrix with new schema
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