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convert h5 orbs from spherical to Cartesian #4364

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convert h5 orbs from spherical to Cartesian #4364

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Commits on Dec 14, 2022

  1. python script to convert h5 from spherical to cartesian

    @kgasperich
    kgasperich committed Dec 14, 2022
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  2. fixed intra-shell norm for d,f

    @kgasperich
    kgasperich committed Dec 14, 2022
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  3. fixed intra-shell norm for g,h

    @kgasperich
    kgasperich committed Dec 14, 2022
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Commits on Dec 15, 2022

  1. cleanup shell scaling

    @kgasperich
    kgasperich committed Dec 15, 2022
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  2. sph2cart working up to I

    @kgasperich
    kgasperich committed Dec 15, 2022
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Commits on Dec 16, 2022

  1. cleanup sph2cart normalization

    @kgasperich
    kgasperich committed Dec 16, 2022
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  2. moving factors around in normalization expression

    @kgasperich
    kgasperich committed Dec 16, 2022
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  3. added clearer documentation

    @kgasperich
    kgasperich committed Dec 16, 2022
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  4. Merge branch 'develop' into sph2cart

    @kgasperich
    kgasperich authored Dec 16, 2022
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Commits on Dec 19, 2022

  1. move existing pyscf test inputs to their own subdirectory

    @kgasperich
    kgasperich committed Dec 19, 2022
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  2. added coefs up to l=8 in pyscf s2c converter

    @kgasperich
    kgasperich committed Dec 19, 2022
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  3. added inputs for sph2cart test

    @kgasperich
    kgasperich committed Dec 19, 2022
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Commits on Dec 20, 2022

  1. Merge branch 'develop' into sph2cart

    @kgasperich
    kgasperich authored Dec 20, 2022
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Commits on Apr 19, 2023

  1. h5py strings working for old and new versions

    Kevin Gasperich committed Apr 19, 2023
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  2. added some test framework for sph2cart He test

    @kgasperich
    kgasperich committed Apr 19, 2023
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Commits on Jul 24, 2023

  1. Add test for the converter

    @Hyeondeok-Shin
    Hyeondeok-Shin committed Jul 24, 2023
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Commits on Aug 1, 2023

  1. use same seed for sph, cart vmc tests

    @kgasperich
    kgasperich committed Aug 1, 2023
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Commits on Oct 18, 2024

  1. Merge branch 'develop' into sph2cart

    @anbenali
    anbenali authored Oct 18, 2024
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  2. add fixes from AB: np product->prod, h5 string->bytes

    @kgasperich
    kgasperich committed Oct 18, 2024
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  3. Merge branch 'develop' into sph2cart

    @anbenali
    anbenali authored Oct 18, 2024
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