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IP/EA-ADC up to 3rd order #168

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IP/EA-ADC up to 3rd order #168

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Commits on Aug 24, 2022

  1. empty ADC-IP matrix file

    Adrian Mueller authored and Adrian Mueller committed Aug 24, 2022
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Commits on Sep 28, 2022

  1. IP-ADC equations and modified files to support IP-ADC in adcc.

    @fedy9
    fedy9 committed Sep 28, 2022
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Commits on Oct 18, 2022

  1. Working IP-ADC(0/1/2) implementation

    @fedy9
    fedy9 committed Oct 18, 2022
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  2. Merge branch 'adc-connect:master' into master

    @fedy9
    fedy9 authored Oct 18, 2022
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  3. Merge branch 'master' of github.com:fedy9/adccAdrian

    @fedy9
    fedy9 committed Oct 18, 2022
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Commits on Oct 25, 2022

  1. Working EA-ADC(0/1/2) equations

    @fedy9
    fedy9 committed Oct 25, 2022
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  2. libadcc guess setup for EA-ADC doubles

    @fedy9
    fedy9 committed Oct 25, 2022
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  3. Merge branch 'adc-connect:master' into master

    @fedy9
    fedy9 authored Oct 25, 2022
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Commits on Nov 17, 2022

  1. removed f12 etm intermediate, flake8 adaptations

    @fedy9
    fedy9 committed Nov 17, 2022
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Commits on Dec 1, 2022

  1. sort out code, minor changes

    @fedy9
    fedy9 committed Dec 1, 2022
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Commits on Dec 2, 2022

  1. added pole strength parameter to ExStates class

    @fedy9
    fedy9 committed Dec 2, 2022
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  2. comment correction

    @fedy9
    fedy9 committed Dec 2, 2022
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Commits on Jul 17, 2023

  1. IP/EA ADC(3) energies and pole strengths + generalisation of 'AdcMeth… 

    …od.at_level()' + prettying up output of 'ExcitedStates.describe_amplitudes()'
    @fedy9
    fedy9 committed Jul 17, 2023
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  2. Merge branch 'adc-connect:master' into master

    @fedy9
    fedy9 authored Jul 17, 2023
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  3. Update authors

    @fedy9
    fedy9 authored Jul 17, 2023
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Commits on Oct 16, 2023

  1. corrected ea_adc s2s tdm

    @fedy9
    fedy9 committed Oct 16, 2023
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Commits on Oct 20, 2023

  1. Updated validate_state_parameters including tests

    @fedy9
    fedy9 committed Oct 20, 2023
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Commits on Oct 26, 2023

  1. updated test_workflow&extended generate_reference

    @fedy9
    fedy9 committed Oct 26, 2023
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Commits on Mar 5, 2024

  1. enforce double symm only if there are doubles

    @fedy9
    fedy9 committed Mar 5, 2024
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Commits on Mar 7, 2024

  1. renamed intermediates in ip/ea matrix.py 

    There was a name conflict leading to (only) wrong Adc3 equations.
Intermediates could be grouped together
    @fedy9
    fedy9 committed Mar 7, 2024
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Commits on Mar 12, 2024

  1. modified AdcMockStates and ref data for IP/EA 

    moved 'available_kinds' one level lower to 'method' instead of the
system/case since it is method dependent
adapted AdcMockState to have right attributes and gets the right blocks
    @fedy9
    fedy9 committed Mar 12, 2024
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  2. enabled ip/ea_adc2x calculations

    @fedy9
    fedy9 committed Mar 12, 2024
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  3. make ip/ea_adc2x known to AdcMethod

    @fedy9
    fedy9 committed Mar 12, 2024
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  4. detect adc level of ip/ea_adc2x

    @fedy9
    fedy9 committed Mar 12, 2024
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  5. PP state_densities tests run again 

    Adapted ref data and read-in so that 'available_kinds' is tried to be
set from system level (normal ref data) and from adc level for adcc ref
data. De facto checks flexible where 'available_kinds' is stored
    @fedy9
    fedy9 committed Mar 12, 2024
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  6. pole strengths cannot be tranformed to ao

    @fedy9
    fedy9 committed Mar 12, 2024
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  7. working pp/ip/ea state_densities tests

    @fedy9
    fedy9 committed Mar 12, 2024
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  8. corrected import line

    @fedy9
    fedy9 committed Mar 12, 2024
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  9. adapted test_ExcitedStates, old test run again 

    added 'pole_strength' tot the property blacklist for pp tests
added 'is_alpha' attribute to Ex.St. object for the 'describe()' method
to work properly
    @fedy9
    fedy9 committed Mar 12, 2024
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  10. added cn_sto3g ref data + state_density tests

    @fedy9
    fedy9 committed Mar 12, 2024
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  11. alpha/beta ref data generation + con. prop. tests 

    for cn_sto3g, UHF ref. alpha and beta ip/ea ref data generated and
adapted read-in for those files
pole_strenghts tests added to test_properties_consistency
    @fedy9
    fedy9 committed Mar 12, 2024
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  12. added '.' to imported modules where I removed it before

    @fedy9
    fedy9 committed Mar 12, 2024
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  13. removed doubly defined intermediate definitions 

    since PP-ADC calculations uses the same intermediates they are now only
defined once
    @fedy9
    fedy9 committed Mar 12, 2024
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  14. blacklisted excitation properties w.r.t. adc type 

    PP and IP/EA ADc calcs have different excitation properties
Blacklist the non-existing ones
    @fedy9
    fedy9 committed Mar 12, 2024
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  15. corr. exc. prop. blacklist and ip/ea adc2x tests

    @fedy9
    fedy9 committed Mar 12, 2024
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  16. tests for ip/ea single and double guesses

    @fedy9
    fedy9 committed Mar 12, 2024
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Commits on May 27, 2024

  1. typo in test function

    @fedy9
    fedy9 committed May 27, 2024
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Commits on Sep 6, 2024

  1. reduce code duplication in matrix files

    @fedy9
    fedy9 committed Sep 6, 2024
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  2. clean up of matrix file for code reusability

    @fedy9
    fedy9 committed Sep 6, 2024
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  3. added tests against Q-Chem reference 

    added qchem ref data to yml file and added new test file probing
ip/ea-adc(2/3) energies and pole strengths against qchem implementation
    @fedy9
    fedy9 committed Sep 6, 2024
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