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susilehtola

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Commits on Aug 23, 2024

• Rewrite _break_dm_spin_symm (#1841)

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Commits on Jan 9, 2024

• Include publication year and DOI in ECP computation references

  

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Commits on Oct 10, 2023

• Libxc or XCFun should be cited for density functional calculations

  

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Commits on Sep 15, 2023

• Fix lz_adaptation example; needs to run in D2h symmetry to work

  

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Commits on Aug 25, 2023

• Implement another variant of the Hückel guess (#1784)

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Commits on Aug 24, 2023

• Recognize also numpy integer types in the density functional wrapper

  

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Commits on Jul 4, 2023

• Fix B3LYP functional. (#1481)

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Commits on Mar 29, 2023

• Add low-level interface to Basis Set Exchange (#1166)

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Commits on Jan 28, 2023

• Update Libxc to 6.1.0.

  

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Commits on Jan 10, 2023

• Corth should be None by default in get_err_vec.

  

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Commits on Dec 20, 2022

• Use a linearly independent basis in DIIS (#1008)

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Commits on Nov 11, 2022

• Fix typo in augccpwcvdz basis specification (#1508).

  

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Commits on Oct 25, 2022

• Update build deps as asked by sunqm.

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Commits on Oct 15, 2022

• Update libxc to stable 6.0.0 release

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Commits on Jun 4, 2022

• Fix compilation error in combination to qcint

  

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Commits on Apr 16, 2022

• Raise error if specified occupations cannot be satisfied

  

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Commits on Apr 14, 2022

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

  

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Commits on Mar 23, 2022

• Solve problem using symmetry with unconventional basis sets

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Commits on Feb 4, 2022

• Pass BUILD_MARCH_NATIVE to Libxc

  

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Commits on Jan 31, 2022

• Update libxc to version 5.2.0

  

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Commits on Jan 16, 2022

• Fix huckel guess with mol.cart=True (#1162)

  

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Commits on Dec 8, 2021

• Don't use dissociated geometry for H2O in the first examples. Use W4-17 geometry instead.

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Commits on Oct 30, 2021

• Update libxc to 5.1.7

  

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Commits on Oct 2, 2021

• Remove extra exponent from He cc-pCVDZ

  

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Commits on Sep 8, 2021

• Update libxc to 5.1.6

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Commits on Jul 14, 2021

• Update libcint to 4.4.2

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• Update libxc to version 5.1.5

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Commits on Jun 27, 2021

• Add option to force the use of the pivoted Cholesky orthogonalization

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Commits on May 14, 2021

• Add wrappers to libxc version and reference functions

  

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Commits on May 7, 2021

• libxc parameter note

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Commits on Apr 13, 2021

• Add example for querying basis sets from the Basis Set Exchange.

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Commits on Apr 11, 2021

• Improve naming of frozen orbital example

  

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• Add check for Laplacian for libxc functionals

  

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• Update the camb3lyp example to libxc 5 series

  

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Commits on Apr 2, 2021

• Improve naming of frozen orbital example

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