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Code Releases Activity
QCaml/Basis
History
Anthony Scemama 520e4fc1c4 Merlin
2020-05-05 00:29:00 +02:00
..
.merlin
Merlin
2020-05-05 00:29:00 +02:00
AOBasis.ml
Merlin
2020-05-05 00:29:00 +02:00
AOBasis.mli
Added AOBasis.values
2020-04-19 16:54:26 +02:00
AtomicShell.ml
[@tailcall] statements
2019-09-10 18:39:14 +02:00
AtomicShell.mli
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
AtomicShellPair.ml
map optimizations
2020-03-26 17:43:11 +01:00
AtomicShellPair.mli
Introduced atomic_shell_pair_couples
2018-03-21 18:54:56 +01:00
AtomicShellPairCouple.ml
map optimizations
2020-03-26 17:43:11 +01:00
AtomicShellPairCouple.mli
fixed
2018-03-21 19:43:49 +01:00
Basis.ml
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
Basis.mli
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
ContractedShell.ml
Added values of ContractedShell
2020-04-17 00:36:50 +02:00
ContractedShell.mli
Added values of ContractedShell
2020-04-17 00:36:50 +02:00
ContractedShellPair.ml
[@tailcall] statements
2019-09-10 18:39:14 +02:00
ContractedShellPair.mli
More functional
2018-03-22 00:29:14 +01:00
ContractedShellPairCouple.ml
map optimizations
2020-03-26 17:43:11 +01:00
ContractedShellPairCouple.mli
Introduced shell pair couples
2018-03-21 17:28:13 +01:00
ERI_lr.ml
Merlin
2020-05-05 00:29:00 +02:00
ERI.ml
Preparing tests for Erf integrals
2020-03-26 16:24:41 +01:00
F12.ml
Added ScreenedERI
2020-02-17 19:45:53 +01:00
F12factor.ml
Removed duplicated code
2019-10-24 11:25:49 +02:00
F12RR.ml
Added ScreenedERI
2020-02-17 19:45:53 +01:00
GamessReader.ml
Hash table for zkey_array
2018-03-13 18:24:00 +01:00
GaussianOperator.ml
Added ScreenedERI
2020-02-17 19:45:53 +01:00
GeneralBasis.ml
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
GeneralBasis.mli
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
KinInt.ml
Added ScreenedERI
2020-02-17 19:45:53 +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
Multipole.ml
Fixed multipoles
2020-04-19 23:24:52 +02:00
Multipole.mli
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
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
Added ScreenedERI
2020-02-17 19:45:53 +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
Added ScreenedERI
2020-02-17 19:45:53 +01:00
Overlap.ml
Introduced multipole integrals
2020-04-16 19:49:23 +02:00
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
ScreenedERI.ml
Added ScreenedERI
2020-02-17 19:45:53 +01:00
TwoElectronIntegrals.ml
map optimizations
2020-03-26 17:43:11 +01:00
TwoElectronIntegrals.mli
Removed duplicated code
2019-10-24 11:25:49 +02:00
TwoElectronRR.ml
Erf integrals correct, but mu needs to be checked
2020-03-26 19:49:29 +01:00
TwoElectronRRVectorized.ml
Erf integrals correct, but mu needs to be checked
2020-03-26 19:49:29 +01:00
Zero_m_parameters.ml
Erf integrals correct, but mu needs to be checked
2020-03-26 19:49:29 +01:00