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Commits on Nov 19, 2020

• Fixed Dyson orbital prefactor. Should be N+1 not N.

  cthree-40

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  f3508bd

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Commits on Nov 15, 2020

• Added starting files/routines to compute transition moments.

  cthree-40

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  00d06f8

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Commits on Nov 10, 2020

• Compute squared norms of dyson orbitals.

  cthree-40

  committed
  efba681

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• Fixed analysis to account for negative coefficients.

  cthree-40

  committed
  5ea4c95

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• Added utilities to calculate max contribution to dyson orbital.

  cthree-40

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  d166484

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Commits on Nov 9, 2020

• Fixed indexing error for dyson orbital calculation. Correct for CH2O 3 dyson orbitals.

  cthree-40

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  346e7a4

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Commits on Oct 5, 2020

• Upated memory accounting.

  cthree-40

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  5b7d1f6

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• Fixed bug where improper strings can be generated on accident.

  cthree-40

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  72982e8

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• Test for if eospace is found added to get_string_eospace() routine.

  cthree-40

  committed
  2534d50

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• Test for if eospace is found added to get_string_eospace() routine.

  cthree-40

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  54aa400

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• Added D -> S/T routine. Compares alpha strings.

  cthree-40

  committed
  ff43eee

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• Fixed bug in d[i] = v0[j]*v1[k]. NGA_Gather() generates 2d vector *not* in order of j1indx[] array.

  cthree-40

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  3dc1bec

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Commits on Oct 4, 2020

• New implementation for evaluating dyson orbitals. Needs debugging.

  cthree-40

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  b0d450a

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Commits on Sep 28, 2020

• Update from cori.

  cthree-40

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  3397fef

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Commits on Sep 16, 2020

• Updating dyson orbital computations.

  cthree-40

  committed
  842e5b5

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Commits on Sep 9, 2020

• Pointers are passed rather than values, speeding up arrays using the STRUCT OCCSTR variables which have now become quite large. Speed up for H2O (~2300 dets) is 5s -> 0.25s

  cthree-40

  committed
  520fdbe

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Commits on Sep 4, 2020

• Changing dyson orbital algo

  cthree-40

  committed
  a6d9b75

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Commits on Sep 1, 2020

• No longer pass occstr structures to some routines. Too large with cij and yij arrays attached.

  cthree-40

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  6bd6bbd

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Commits on Aug 31, 2020

• CH2OH: 2 FC, 3 DC, 4 AC, 0 FZ. Success.

  cthree-40

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  5a74a59

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Commits on Aug 30, 2020

• Fixed bug in new routine doublerep_cij_yij. Error was in indexing of virtual orbitals in .istr

  cthree-40

  committed
  6a3784e

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• cij and yij are computed during truncation. This obviates sorting strings during Hv=c to compute coupling coefficients.

  cthree-40

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  510a74e

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Commits on Aug 29, 2020

• yij implemented for all single excitations

  cthree-40

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  27b0259

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• Fixed memory usage calculation.

  cthree-40

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  6271c38

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• yij couplings computed in truncation step

  cthree-40

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  5185a95

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• Smashed Hv=c bugs. Checked for CH2OH (2FC,4D,3A,77FV).

  cthree-40

  committed
  e5bb830

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Commits on Aug 28, 2020

• Smashed bugs in hmatels[][] subroutines. Permutation indices were incorrect.

  cthree-40

  committed
  4b1d927

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Commits on Aug 27, 2020

• Error in wavefunction truncation: minimum occupation of docc for a determinant was miscalculated, allowing for too many eosp pairs.

  cthree-40

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  c7c0d46

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Commits on Aug 24, 2020

• Smashed bugs Hv=c.

  cthree-40

  committed
  983bd17

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• Smashed bugs in Hv=c. H2O tested up to 0 frozen orbitals.

  cthree-40

  committed
  015e69d

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Commits on Aug 22, 2020

• Smashed bugs in Hv=c. Checked H2O system up to 40 frozen virtuals.

  cthree-40

  committed
  d38f0a5

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• Smashed bugs in Hv=c. Checked H2O system up to 45 frozen virtuals.

  cthree-40

  committed
  6a267e8

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• Bug smashing continues..

  cthree-40

  committed
  0c05978

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• Fixed some bugs in coupling coefficient computation. CI energy still not equal to Col7 or hmatels[][] values.

  cthree-40

  committed
  c7a3e8d

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• Fixed bug in docc -> 2x -> actv replacements. Coupling coefficients were incorrectly computed.

  cthree-40

  committed
  acff2a4

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• Fixed coupling coefficient issue in replacements within the internal orbital space.

  cthree-40

  committed
  4b81f5d

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