Merge requests · Qi Zhang / Vibration

fix: redefine Veff s.t. it is the same as eq(15) in paper J. Chem. Theory...

!19 · created Apr 21, 2024 by Ruisi Wang vscf
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updated Apr 21, 2024
test: update intgrallist api

!17 · created Apr 20, 2024 by Ruisi Wang vscf
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updated Apr 20, 2024
fix: v_eff_3 and v_eff_4 with test up to M=4 passed

!16 · created Apr 20, 2024 by Ruisi Wang vscf
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updated Apr 20, 2024
fix: bug in inner loop

!15 · created Apr 20, 2024 by Ruisi Wang vscf
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updated Apr 20, 2024
feat: add coefficients as input to v_eff_3 and v_eff_4

!13 · created Apr 20, 2024 by Ruisi Wang vscf
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updated Apr 20, 2024
feat: implement Veff for sum_pi=3 and sum_pi=4

!12 · created Apr 19, 2024 by Ruisi Wang vscf
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updated Apr 20, 2024
fix: delete unnecessary data

!11 · created Mar 12, 2024 by Ruisi Wang ForPublish
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updated Mar 12, 2024
Reorganization for publish

!10 · created Mar 12, 2024 by Ruisi Wang ForPublish
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updated Mar 12, 2024
docs: add CH3CN gs energy 64_64_2

!9 · created Mar 11, 2024 by Ruisi Wang
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updated Mar 12, 2024
docs: add argument description to README and upload C2H4O excited states data

!8 · created Mar 09, 2024 by Ruisi Wang
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updated Mar 09, 2024
Implement user api and add CH3CN data

!7 · created Mar 09, 2024 by Ruisi Wang
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updated Mar 09, 2024
feat: update CH3CN

!5 · created Mar 06, 2024 by Ruisi Wang
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updated Mar 06, 2024
Add loading from checkpoint file

!1 · created Feb 28, 2024 by Ruisi Wang
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updated Feb 28, 2024