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Commits on Dec 14, 2024

• Merge pull request #8 from ifilot/ifilot-patch-1

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  ifilot

  authored
  e26cda4

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• Update README.md

  ifilot

  authored
  d4088e7

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Commits on Apr 30, 2023

• Merge pull request #7 from ifilot/develop

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  ifilot

  authored
  0562722

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• Improving documentation and adding CI

  ifilot

  committed
  98e400f

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Commits on Jul 29, 2018

• Fixing issue #6 - counting in Legendre function

  ifilot

  committed
  130b532

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Commits on Mar 31, 2018

• Merge pull request #5 from ifilot/gradient

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  ifilot

  authored
  829963e

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• Calculation of gradients

  

  ifilot

  committed
  faf9e1f

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Commits on Mar 21, 2018

• Merging into gradient

  

  ifilot

  committed
  13e4d1c

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• Calculating gradient

  

  ifilot

  committed
  e91714c

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Commits on Mar 18, 2018

• Correct total densities on-the-fly

  

  ifilot

  committed
  1e25d1c

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• Small tweaks

  

  ifilot

  committed
  21c2f74

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• Expanding settings handlers

  

  ifilot

  committed
  654a5e6

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Commits on Mar 17, 2018

• Small bugfix

  

  ifilot

  committed
  7474b67

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• Adding maximum number of iterations

  

  ifilot

  committed
  dcc70df

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• Merge pull request #4 from ifilot/implementing-hartree-potential

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  ifilot

  authored
  5893ad9

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• Adding additional parallellization

  

  ifilot

  committed
  6ab3bc0

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• Adding grid handlers

  

  ifilot

  committed
  53b96f6

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• Implementing numerical interpolation of Hartree potential

  

  ifilot

  committed
  e3d81c4

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Commits on Mar 16, 2018

• Storing Becke Fuzzy cell weights

  

  ifilot

  committed
  df502a0

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• Fixing calculation of amplitudes

  

  ifilot

  committed
  08f4e7e

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Commits on Mar 14, 2018

• Fixing calculation of density

  

  ifilot

  committed
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Commits on Mar 13, 2018

• Interim commit

  

  ifilot

  committed
  1c094cb

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Commits on Mar 12, 2018

• Adding some more output

  

  ifilot

  committed
  7fae503

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Commits on Mar 11, 2018

• Fixing Poisson solver

  

  ifilot

  committed
  6b01c3d

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Commits on Dec 6, 2017

• Implementing fuzzy cells

  

  ifilot

  committed
  c84548b

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Commits on Dec 5, 2017

• Separating atomic grids

  

  ifilot

  committed
  51b88ef

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• Adding Be test case

  

  ifilot

  committed
  6a50a39

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• Solving Poisson equation

  

  ifilot

  committed
  8099b76

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• Removing pyquante.log

  

  ifilot

  committed
  450df0a

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• Initial commit Hartree potential

  

  ifilot

  committed
  10675d6

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• Fixing F-matrix

  

  ifilot

  committed
  5fe5b23

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Commits on Dec 4, 2017

• Small modification for MacOS

  

  ifilot

  committed
  55ec8f9

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• Merge pull request #2 from ifilot/fix-algorithm

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  Ivo Filot

  authored
  2be1e31

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• Implementing Becke correction for hetero atoms

  

  ifilot

  committed
  94400f3

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• Fixed algorithm

  

  ifilot

  committed
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