Automatic Density Fitting basis generator - #281

Merged

evaleev merged 54 commits into

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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f399f09
Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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6f0583a

Commits on Nov 17, 2023

implemented pivoted cholesky algorithm and addressed comments
kshitij-05
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f86a3fc

Commits on Nov 20, 2023

removed unnecessary typedefs and used std::tgamma
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b6d8b50
DFBasisSetGenerator produces reduced set of shells using pivoted cholesky
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74cf2fc
DFBasisSetGenerator return a reduced BasisSet, updated hartree-fock++.cc btas code
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c2f1dac
refactored `uncontract()` function from `basis.h.in` to `shell.h`
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7d43e26
increased supported `with-eri3-max-am` to 13
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2cea2c4
bugfix: `uncontract()` is in 'libint2::detail'
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56801c3
added dox for `DFBasisGenerator`, made `reduced_basis()` return const `Basis`
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1473522
`uncontract()` refactored back to `dfbs_generator.h` because its not used anywhere else and is causing symbol duplication
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b62e2fa
bugfix: `hartree-fock++` btas tensor def if btas provided
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0d243c6
used && in range based for loop
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49d1667
non-templated functions in headers are now inline
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2d45d69
Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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bdf7c47

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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7a6fc5b

Commits on Nov 25, 2023

Commits on Nov 26, 2023

clang-format: reformat to resolve merge conflict
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0884613

Commits on Nov 27, 2023

removed unnecessary empty file, removed passing copies as arguments
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68d4109

Commits on Dec 14, 2023

use `const auto` for `const` variables, and bumped up eri2 available `max_am`
kshitij-05
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0b6a961

Commits on Jan 15, 2024

added unit test for `DFBasisGenerator`
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527be9e

Commits on Jan 18, 2024

`DFBasisGenerator` uses FD occupation number as importance factor
kshitij-05
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e272283

Commits on Jan 23, 2024

Commits on Jan 24, 2024

Commits on Jan 25, 2024

enabled '--with-eri2' in CI configuration
kshitij-05
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43e79c0
to use autoDF `hartree-fock++.cc` uses `autodf(chol_tol)` as command line argument
kshitij-05
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a3e73c5
CI configures with `--enable-eri2=1`
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8f817d4

Commits on Feb 6, 2024

Merge branch 'master' into kshitij/feature/dfbs_generator
kshitij-05
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ad9164f

Commits on Feb 12, 2024

Commits on Feb 14, 2024

renamed `shell_pivoted_cholesky()` to `pivoted_cholesky_in_L()`
kshitij-05
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3f0f729

Commits on Feb 22, 2024

Commits on Mar 4, 2024

Commits on Mar 5, 2024