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Code Releases Activity
QCaml/Basis
History
Anthony Scemama 0a6b8e30a4 Fixed f12 integrals
2019-03-23 14:54:59 +01:00
..
AOBasis.ml
F12 integrals
2019-03-13 22:02:08 +01:00
AOBasis.mli
F12 integrals
2019-03-13 22:02:08 +01:00
AtomicShell.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
AtomicShell.mli
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
AtomicShellPair.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
AtomicShellPair.mli
Introduced atomic_shell_pair_couples
2018-03-21 18:54:56 +01:00
AtomicShellPairCouple.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
AtomicShellPairCouple.mli
fixed
2018-03-21 19:43:49 +01:00
Basis.ml
Moved 4-idx into FourIndex.mli
2019-03-21 00:44:10 +01:00
Basis.mli
Moved 4-idx into FourIndex.mli
2019-03-21 00:44:10 +01:00
ContractedShell.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
ContractedShell.mli
More functional
2018-03-22 00:29:14 +01:00
ContractedShellPair.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
ContractedShellPair.mli
More functional
2018-03-22 00:29:14 +01:00
ContractedShellPairCouple.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
ContractedShellPairCouple.mli
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
ERI.ml
F12 integrals
2019-03-13 22:02:08 +01:00
F12.ml
Fixed f12 integrals
2019-03-23 14:54:59 +01:00
F12RR.ml
F12 integrals
2019-03-13 22:02:08 +01:00
GamessReader.ml
Hash table for zkey_array
2018-03-13 18:24:00 +01:00
GeneralBasis.ml
Moved 4-idx into FourIndex.mli
2019-03-21 00:44:10 +01:00
GeneralBasis.mli
Moved 4-idx into FourIndex.mli
2019-03-21 00:44:10 +01:00
KinInt.ml
Added Hartree-Fock guess with projection
2019-03-04 19:01:54 +01:00
KinInt.mli
Added MatrixOnBasis
2018-06-13 19:03:42 +02:00
MatrixOnBasis.mli
Added Hartree-Fock guess with projection
2019-03-04 19:01:54 +01:00
NucInt.ml
Added Hartree-Fock guess with projection
2019-03-04 19:01:54 +01:00
NucInt.mli
Added MatrixOnBasis
2018-06-13 19:03:42 +02:00
OneElectronRR.ml
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
Orthonormalization.ml
Added MatrixOnBasis
2018-06-13 19:03:42 +02:00
Orthonormalization.mli
Added MatrixOnBasis
2018-06-13 19:03:42 +02:00
Overlap_primitives.ml
Hash table for zkey_array
2018-03-13 18:24:00 +01:00
Overlap.ml
Added Hartree-Fock guess with projection
2019-03-04 19:01:54 +01:00
Overlap.mli
Added MatrixOnBasis
2018-06-13 19:03:42 +02:00
PrimitiveShell.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
PrimitiveShell.mli
More functional
2018-03-22 00:29:14 +01:00
PrimitiveShellPair.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
PrimitiveShellPair.mli
More functional
2018-03-22 00:29:14 +01:00
PrimitiveShellPairCouple.ml
Open-shell FCI OK
2019-02-26 12:47:23 +01:00
PrimitiveShellPairCouple.mli
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
TwoElectronIntegralsNonSeparable.ml
F12 integrals
2019-03-13 22:02:08 +01:00
TwoElectronIntegralsNonSeparable.mli
F12 integrals
2019-03-13 22:02:08 +01:00
TwoElectronIntegralsSeparable.ml
CAS+EN2 works for multiple determinants
2019-03-19 15:05:58 +01:00
TwoElectronRR.ml
F12 integrals
2019-03-13 22:02:08 +01:00
TwoElectronRRVectorized.ml
F12 integrals
2019-03-13 22:02:08 +01:00
Zero_m_parameters.ml
F12 integrals
2019-03-13 22:02:08 +01:00