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AOBasis.ml
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Fixed tests
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2020-03-27 15:54:03 +01:00 |
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AOBasis.mli
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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AtomicShell.ml
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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AtomicShell.mli
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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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AtomicShellPair.ml
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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AtomicShellPair.mli
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Introduced atomic_shell_pair_couples
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2018-03-21 18:54:56 +01:00 |
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AtomicShellPairCouple.ml
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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AtomicShellPairCouple.mli
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fixed
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2018-03-21 19:43:49 +01:00 |
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Basis.ml
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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Basis.mli
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Adapt for Notebooks
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2019-12-02 14:58:48 +01:00 |
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ContractedShell.ml
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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ContractedShell.mli
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More functional
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2018-03-22 00:29:14 +01:00 |
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ContractedShellPair.ml
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[@tailcall] statements
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2019-09-10 18:39:14 +02:00 |
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ContractedShellPair.mli
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More functional
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2018-03-22 00:29:14 +01:00 |
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ContractedShellPairCouple.ml
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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ContractedShellPairCouple.mli
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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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ERI.ml
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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ERI_lr.ml
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Added missing ERI_lr.ml file
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2020-03-27 18:23:56 +01:00 |
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F12.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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F12RR.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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F12factor.ml
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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GamessReader.ml
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Hash table for zkey_array
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2018-03-13 18:24:00 +01:00 |
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GaussianOperator.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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GeneralBasis.ml
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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GeneralBasis.mli
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Moved 4-idx into FourIndex.mli
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2019-03-21 00:44:10 +01:00 |
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KinInt.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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KinInt.mli
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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MatrixOnBasis.mli
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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NucInt.ml
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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NucInt.mli
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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OneElectronRR.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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Orthonormalization.ml
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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Orthonormalization.mli
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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Overlap.ml
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Added Hartree-Fock guess with projection
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2019-03-04 19:01:54 +01:00 |
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Overlap.mli
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Added MatrixOnBasis
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2018-06-13 19:03:42 +02:00 |
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Overlap_primitives.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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PrimitiveShell.ml
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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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PrimitiveShell.mli
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More functional
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2018-03-22 00:29:14 +01:00 |
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PrimitiveShellPair.ml
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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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PrimitiveShellPair.mli
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More functional
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2018-03-22 00:29:14 +01:00 |
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PrimitiveShellPairCouple.ml
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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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PrimitiveShellPairCouple.mli
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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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ScreenedERI.ml
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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TwoElectronIntegrals.ml
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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TwoElectronIntegrals.mli
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Removed duplicated code
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2019-10-24 11:25:49 +02:00 |
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TwoElectronRR.ml
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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TwoElectronRRVectorized.ml
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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Zero_m_parameters.ml
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
Anthony Scemama
c01b984277