Automatic Density Fitting basis generator#281

Merged

evaleev merged 54 commits intomasterfrom

kshitij/feature/dfbs_generator

Mar 5, 2024

Commits on Nov 14, 2023

DFBS generator can compute products of primitive AO functions
kshitij-05
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Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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Commits on Nov 17, 2023

implemented pivoted cholesky algorithm and addressed comments
kshitij-05
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Commits on Nov 20, 2023

removed unnecessary typedefs and used std::tgamma
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DFBasisSetGenerator produces reduced set of shells using pivoted cholesky
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DFBasisSetGenerator return a reduced BasisSet, updated hartree-fock++.cc btas code
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refactored `uncontract()` function from `basis.h.in` to `shell.h`
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increased supported `with-eri3-max-am` to 13
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bugfix: `uncontract()` is in 'libint2::detail'
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added dox for `DFBasisGenerator`, made `reduced_basis()` return const `Basis`
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`uncontract()` refactored back to `dfbs_generator.h` because its not used anywhere else and is causing symbol duplication
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bugfix: `hartree-fock++` btas tensor def if btas provided
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used && in range based for loop
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non-templated functions in headers are now inline
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Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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Commits on Nov 21, 2023

Commits on Nov 22, 2023

Commits on Nov 23, 2023

Commits on Nov 24, 2023

Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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Commits on Nov 25, 2023

Commits on Nov 26, 2023

clang-format: reformat to resolve merge conflict
kshitij-05
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Commits on Nov 27, 2023

removed unnecessary empty file, removed passing copies as arguments
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Commits on Dec 14, 2023

use `const auto` for `const` variables, and bumped up eri2 available `max_am`
kshitij-05
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Commits on Jan 15, 2024

added unit test for `DFBasisGenerator`
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Commits on Jan 18, 2024

`DFBasisGenerator` uses FD occupation number as importance factor
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Commits on Jan 23, 2024

Commits on Jan 24, 2024

Commits on Jan 25, 2024

Commits on Feb 6, 2024

Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
committed

Commits on Feb 14, 2024

renamed `shell_pivoted_cholesky()` to `pivoted_cholesky_in_L()`
kshitij-05
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Commits on Feb 22, 2024

Commits on Mar 5, 2024