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Commits on May 12, 2022

• Merge pull request #1248 from sunqm/int8_t

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  fishjojo

  authored
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Commits on May 8, 2022

• Inconsistency between pbc_eval_gto and its mask array generation

  sunqm

  committed
  aee7a8e

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• Fix test_pbc_fill_int

  sunqm

  committed
  7f26843

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• Fix type of mask array in pbc_eval_gto

  sunqm

  committed
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Commits on May 7, 2022

• Fix misuse of type char for mask arrays in C extensions

  sunqm

  committed
  5c9e7b6

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• Update examples for state-average mcscf gradients

  sunqm

  committed
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• Add Linux AArch64 wheel build support

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  odidev

  authored and

  sunqm

  committed
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Commits on Apr 25, 2022

• Merge pull request #1242 from basilib/master

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  fishjojo

  authored
  bed5d18

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Commits on Apr 22, 2022

• Ensure deterministic result from pyscf.lib.einsum

  basilib

  committed
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Commits on Apr 20, 2022

• fix error message for ccsd/cisd with dft-x2c ref

  

  hczhai

  authored and

  sunqm

  committed
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• Example to evaluate the value of FCI wavefunction on grids

  sunqm

  committed
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• Improve gto.Mole intialization

  sunqm

  committed
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• Mock KohnShamDFT base class in scf module (issue #1222)

  sunqm

  committed
  b736e76

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• Fix errors in hf_symm from PR 1134 (#1237)

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  sunqm

  authored
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Commits on Apr 16, 2022

• Raise error if specified occupations cannot be satisfied

  

  susilehtola

  authored and

  sunqm

  committed
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Commits on Apr 14, 2022

• Implement atomic spherically averaged DFT and add HFS ground-state configurations

  

  susilehtola

  authored and

  sunqm

  committed
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• update rpa and urpa

  

  zhutianyu1991

  authored and

  sunqm

  committed
  9b4e00f

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• add RPA, URPA, and tests

  

  zhutianyu1991

  authored and

  sunqm

  committed
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• Update tests for input symmetry=c2v

  sunqm

  committed
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• Rewrite nested try-except blocks

  sunqm

  committed
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• ENH: Try to use original axes if pointgroup is inputed, add axes logging

  

  bogdanoff

  authored and

  sunqm

  committed
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• update announcement

  

  fishjojo

  authored and

  sunqm

  committed
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Commits on Apr 13, 2022

• filter r less than 1

  

  minyez

  authored and

  sunqm

  committed
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• fix #1218

  

  minyez

  authored and

  sunqm

  committed
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Commits on Apr 12, 2022

• Merge pull request #1233 from fishjojo/master

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  fishjojo

  authored
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Commits on Apr 11, 2022

• add announcement

  fishjojo

  committed
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Commits on Apr 5, 2022

• Add an example for solvent model to customize solvent cavity

  sunqm

  committed
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Commits on Mar 28, 2022

• Merge pull request #1213 from susilehtola/skip_am

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  fishjojo

  authored
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Commits on Mar 24, 2022

• fix get_lattice_Ls for empty cell (issue #1203)

  

  fishjojo

  authored and

  sunqm

  committed
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Commits on Mar 23, 2022

• Solve problem using symmetry with unconventional basis sets

  susilehtola

  committed
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Commits on Mar 20, 2022

• Adding checks to CMakeLists.txt when users build qcint

  

  jamesETsmith

  authored and

  sunqm

  committed
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• MAINT: Improve logging of active orbitals irreps

  

  bogdanoff

  authored and

  sunqm

  committed
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• BUG: divide by number of states if state-average natural orbitals are requested

  

  bogdanoff

  authored and

  sunqm

  committed
  e387d3b

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• Lint error due to undefined variables

  sunqm

  committed
  9186e65

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• Fix ucasci

  sunqm

  committed
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