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mirror of https://gitlab.com/scemama/QCaml.git synced 2024-07-18 17:03:26 +02:00
QCaml/Basis
2020-09-25 16:17:43 +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 Added range_separation and f12 to Basis 2020-05-08 00:40:13 +02:00
Basis.mli Added range_separation and f12 to Basis 2020-05-08 00:40:13 +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 mu_erf propagated from input 2020-05-08 01:12:31 +02:00
ERI.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00
F12.ml F12 with modifiable parameters 2020-05-08 01:16:55 +02:00
F12factor.ml Removed duplicated code 2019-10-24 11:25:49 +02:00
F12RR.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00
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 Added multipole integrals in run_integrals 2020-09-25 16:17:43 +02:00
Multipole.mli Added multipole integrals in run_integrals 2020-09-25 16:17:43 +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 mu_erf propagated from input 2020-05-08 01:12:31 +02:00
TwoElectronIntegrals.ml Removed Schwartz screening 2020-09-25 16:00:20 +02:00
TwoElectronIntegrals.mli Removed Schwartz screening 2020-09-25 16:00:20 +02:00
TwoElectronRR.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00
TwoElectronRRVectorized.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00
Zero_m_parameters.ml mu_erf propagated from input 2020-05-08 01:12:31 +02:00