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Resolution of identity#3

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jonasleitner merged 27 commits intomasterfrom
ri
May 30, 2025
Merged

Resolution of identity#3
jonasleitner merged 27 commits intomasterfrom
ri

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@LinusBDittmer
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This branch implements the Resolution of Identity (RI, also density fitting / DF) approximation to spatial ERIs. This factors an ERI (pq | rs) into the product of either B^P_{pq} B^P_{rs} or V^P_{pq} (P | rs), which are called the symmetric and asymmetric decomposition modes. The following changes have been made:

  • Added auxilliary indices as a new space with letters PQRSTUVWX
  • Added 250 as a default size for RI indices in optimised contractions since X ~= O + V
  • Fixed a bug in spin integration where an index that occurs twice in the same tensor (e. g. <ij || ij>) would spuriously cause an error
  • Added tests for RI
  • Completed the .gitignore to inlcude build-system files
  • Changed CI to also run on branches other than master
  • Fixed some spelling mistakes

Comment thread adcgen/expression/object_container.py Outdated
Comment thread adcgen/expression/object_container.py Outdated
Comment thread adcgen/expression/polynom_container.py Outdated
Comment thread adcgen/indices.py Outdated
Comment thread adcgen/resolution_of_identity.py Outdated
Comment thread adcgen/sympy_objects.py Outdated
Comment thread adcgen/tensor_names.py
Comment thread tests/reference_data/generate_data.py Outdated
Comment thread tests/reference_data/generate_data.py Outdated
Comment thread adcgen/sympy_objects.py Outdated
Comment thread adcgen/sympy_objects.py
Comment thread adcgen/sympy_objects.py Outdated
LinusBDittmer and others added 2 commits May 22, 2025 11:43
Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>
Comment thread adcgen/expression/object_container.py Outdated
Comment thread adcgen/resolution_of_identity.py Outdated
Comment thread adcgen/generate_code/contraction.py
@jonasleitner jonasleitner merged commit caaf04e into master May 30, 2025
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@jonasleitner jonasleitner deleted the ri branch May 30, 2025 05:58
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2 participants