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Actinides #24

Merged
merged 23 commits into from
Dec 10, 2023
Merged

Actinides #24

merged 23 commits into from
Dec 10, 2023

Commits on Sep 18, 2023

  1. added pauling electronegativity for actinides, Fr, Ra

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    FreeSoulIG committed Sep 18, 2023
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Commits on Sep 20, 2023

  1. Added chemical hardness values for elements [95-103] in gam array in … 

    …hardness file
    @FreeSoulIG
    FreeSoulIG committed Sep 20, 2023
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Commits on Sep 21, 2023

  1. modified params.py by adding all CNs for Fr, Ra and Actinide referenc… 

    …e systems in refcn
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    FreeSoulIG committed Sep 21, 2023
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  2. Modified params.py by adding refascale values for Fr, Ra and all acti… 

    …nide reference systems to refascale tensor
    @FreeSoulIG
    FreeSoulIG committed Sep 21, 2023
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  3. Modified params.py by adding values for all reference systems of Fr, … 

    …Ra and actinide elements to refscount array
    @FreeSoulIG
    FreeSoulIG committed Sep 21, 2023
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  4. Modified params.py by adding the values for all reference systems of … 

    …Fr, Ra and actinide elements to refsys array
    @FreeSoulIG
    FreeSoulIG committed Sep 21, 2023
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  5. debugged comas in params.py

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    FreeSoulIG committed Sep 21, 2023
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  6. debugged the CN values for all reference systems of Fr, Ra, actinides… 

    … in params.py
    @FreeSoulIG
    FreeSoulIG committed Sep 21, 2023
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Commits on Sep 22, 2023

  1. Modified params.py by adding all isotropic dynamic polarizabilities f… 

    …or all reference systems of Fr, Ra, and actinides
    @FreeSoulIG
    FreeSoulIG committed Sep 22, 2023
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  2. Modified params.py by adding refc values for all reference systems of… 

    … Fr, Ra + actinides
    @FreeSoulIG
    FreeSoulIG committed Sep 22, 2023
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Commits on Nov 20, 2023

  1. added fitted parameters chi for all actinides + Fr, Ra

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    FreeSoulIG committed Nov 20, 2023
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  2. fitted eta parameters for all actinides + Fr, Ra are added

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    FreeSoulIG committed Nov 20, 2023
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  3. fitted kcn parameters for all actinides + Fr, Ra have been added

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    FreeSoulIG committed Nov 20, 2023
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  4. fitted rad parameters for all actinides + Fr, Ra have been added

    @FreeSoulIG
    FreeSoulIG committed Nov 20, 2023
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  5. fixed comma typo in array of _kcn2019

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    FreeSoulIG committed Nov 20, 2023
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Commits on Nov 25, 2023

  1. added the EEQ cahrges for all central atoms of the reference systems … 

    …for actinides + Fr, Ra
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    FreeSoulIG committed Nov 25, 2023
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  2. added the EEQ charges of hydrogens for reference systems of all actin… 

    …ides + Fr, Ra
    @FreeSoulIG
    FreeSoulIG committed Nov 25, 2023
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  3. Merge branch 'dftd4:main' into actinides

    @FreeSoulIG
    FreeSoulIG authored Nov 25, 2023
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Commits on Dec 6, 2023

  1. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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    pre-commit-ci[bot] committed Dec 6, 2023
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Commits on Dec 8, 2023

  1. added AmF3 to test molecules

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    FreeSoulIG committed Dec 8, 2023
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  2. Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd4 i… 

    …nto actinides
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    FreeSoulIG committed Dec 8, 2023
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  3. Added tests for full, atn and 2-body dispersion energy for AmF3

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    FreeSoulIG committed Dec 8, 2023
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  4. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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    pre-commit-ci[bot] committed Dec 8, 2023
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