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AOBasis.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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AOBasis.mli
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Cleaned AO Basis
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2019-02-20 18:24:44 +01:00 |
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AtomicShell.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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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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Open-shell FCI OK
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2019-02-26 12:47:23 +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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Open-shell FCI OK
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2019-02-26 12:47:23 +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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Introduced shell pair couples
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2018-03-21 17:28:13 +01:00 |
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Basis.mli
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Added tests for AOBasis
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2018-07-05 00:39:44 +02:00 |
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ContractedShell.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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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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Open-shell FCI OK
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2019-02-26 12:47:23 +01:00 |
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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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Open-shell FCI OK
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2019-02-26 12:47:23 +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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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +01:00 |
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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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GeneralBasis.ml
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Removed gamess parser
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2018-03-08 23:29:08 +01:00 |
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GeneralBasis.mli
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Removed gamess parser
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2018-03-08 23:29:08 +01:00 |
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KinInt.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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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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Introduced shell pair couples
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2018-03-21 17:28:13 +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_primitives.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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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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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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TwoElectronIntegrals.ml
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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +01:00 |
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TwoElectronIntegrals.mli
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Added functor for Two-electron integrals
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2019-03-08 17:47:58 +01:00 |
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TwoElectronRR.ml
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Introduced ShellPairCouples in ERI
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2018-03-27 19:26:32 +02:00 |
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TwoElectronRRVectorized.ml
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Fixed overflow in Boys function
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2018-06-27 13:13:59 +02:00 |
