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Commits on Jul 22, 2022

• Fix directhelper, needs optimization to remove repeated basis set creating

  gustavojra

  committed
  4905254

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• Merge branch 'FCI' of github.com:gustavojra/Fermi.jl into FCI

  gustavojra

  committed
  fadf046

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• Rearranging fci code

  gustavojra

  committed
  b228b8b

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Commits on Jul 21, 2022

• Merge branch 'FCI' into master

  gustavojra

  authored
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Commits on Jul 18, 2022

• FCI working, tests implemented for FCI and FCI+frozen virtuals. Need work on frozen core still

  gustavojra

  committed
  27f7db5

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• Adapt to changes in GaussianBasis. Update dependencies

  gustavojra

  committed
  7f500f1

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Commits on Jun 21, 2022

• fixed tests and documentation

  hfmull

  committed
  51601c6

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Commits on Jun 20, 2022

• cleanup

  hfmull

  committed
  931e21b

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• Merge branch 'master' of https://github.com/hfmull/Fermi.jl

  hfmull

  committed
  3cf51d6

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• remove Vnuc field from Molecule struct

  hfmull

  committed
  362bfe6

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Commits on Jun 13, 2022

• Jacob sweep working thank god

  gustavojra

  committed
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Commits on Jun 9, 2022

• Rotation loop created, but it seems to be stuck

  gustavojra

  committed
  c603837

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Commits on Jun 2, 2022

• FCI working

  gustavojra

  committed
  06f2b3b

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Commits on Jun 1, 2022

• FCI working, needs optimization using some sort of tree

  gustavojra

  committed
  21c688a

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Commits on May 27, 2022

• mulliken charges implemented

  gustavojra

  committed
  f67d31a

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Commits on May 26, 2022

• Clean up FCI file

  gustavojra

  committed
  d84aae4

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Commits on May 25, 2022

• sigma implemented. Need a solver for the eigenvalue problem

  gustavojra

  committed
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Commits on May 24, 2022

• Basic CI files created. sigma functions under construction

  gustavojra

  committed
  edb8ee1

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Commits on May 23, 2022

• FCI started up!

  gustavojra

  committed
  0aee284

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Commits on May 19, 2022

• Started FCI module

  gustavojra

  committed
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Commits on May 3, 2022

• TBLIS purged as dependency. FermiMDArray removed completely. Now, aside from sparse arrays, all arrays are julia native.

  gustavojra

  committed
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Commits on Apr 21, 2022

• Implemented a Direct algorithm for RHF. Currently only DF is supported.

  gustavojra

  committed
  c4b41f2

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• Fix docstring

  gustavojra

  committed
  8a93e1a

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Commits on Jan 27, 2022

• MP2 working for rotated orbitals (oxo and vxv)

  gustavojra

  committed
  15acf57

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Commits on Jan 18, 2022

• Removed turbo

  gustavojra

  committed
  7f2ac01

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• Fix docstring in RHF + new docs

  gustavojra

  committed
  12034d8

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Commits on Jan 15, 2022

• Update doc string, new alg selection, RO refactorization added to CC + return integrals options implemented for CCSD (facilitating (T))

  gustavojra

  committed
  ee81185

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• Update docstring, changed alg selection, update methods to new RO integrals

  gustavojra

  committed
  f745fed

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• Changed key words for @Energy

  gustavojra

  committed
  3cb0ca2

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• Reorganize RO integrals

  gustavojra

  committed
  b169a38

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• Update docstring, changed algorithm selection scheme,

  gustavojra

  committed
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Commits on Jan 13, 2022

• MO -> AO transformation clean up. MP2 and CC need to be adapated to it. CI wont pass right now.

  gustavojra

  committed
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Commits on Jan 10, 2022

• Clean up messy MP2

  gustavojra

  committed
  be1bd4f

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• Remove some lost print statements ooops!

  gustavojra

  committed
  e8dce5a

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• Moved Options.jl and Output.jl to core.

  gustavojra

  committed
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