| .. |
|
AOBasis.ml
|
Generalized F12
|
2019-03-26 10:38:50 +01:00 |
|
AOBasis.mli
|
Generalized F12
|
2019-03-26 10:38:50 +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
|
FCIF12 OK for 2 electrons
|
2019-03-26 18:02:22 +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 |
