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QCaml
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471 Commits

Author SHA1 Message Date
Anthony Scemama 6ec018b89c f12 test file 2020-06-29 11:48:40 +02:00
Anthony Scemama a1dbed34ed Merge branch 'master' of gitlab.com:scemama/QCaml 2020-05-20 23:51:20 +02:00
Anthony Scemama e163b9aefb Huckel is the default in run_hartree_fock 2020-05-20 23:51:05 +02:00
Anthony Scemama 096e5fd454 Charge and multiplicity in run_integrals 2020-05-19 22:41:25 +02:00
Anthony Scemama 7b9bb6aca6 F12 with modifiable parameters 2020-05-08 01:16:55 +02:00
Anthony Scemama 6b6dc3af24 mu_erf propagated from input 2020-05-08 01:12:31 +02:00
Anthony Scemama 7fe02354f2 Added range_separation and f12 to Basis 2020-05-08 00:40:13 +02:00
Anthony Scemama 29eb18bc19 Renamed mu_erf into range_separation 2020-05-08 00:33:43 +02:00
Anthony Scemama 712115fdcc Merge branch 'master' of gitlab.com:scemama/QCaml 2020-05-05 00:29:06 +02:00
Anthony Scemama 520e4fc1c4 Merlin 2020-05-05 00:29:00 +02:00
Anthony Scemama f283fd33f8 functions ao<->mo 2020-04-30 10:11:10 +02:00
Anthony Scemama 0094b36c86 Changed sign of exchange matrix 2020-04-20 02:06:49 +02:00
Anthony Scemama d7be3ac86e Fixed multipoles 2020-04-19 23:24:52 +02:00
Anthony Scemama 28e6241346 Working n multipole integrals 2020-04-19 18:38:14 +02:00
Anthony Scemama eb2cd547fa Added AOBasis.values 2020-04-19 16:54:26 +02:00
Anthony Scemama 0b1c375fe0 Added values of ContractedShell 2020-04-17 00:36:50 +02:00
Anthony Scemama a7a07bd1d9 Merge branch 'master' of gitlab.com:scemama/QCaml 2020-04-16 19:57:22 +02:00
Anthony Scemama 11151c997e Introduced multipole integrals 2020-04-16 19:49:23 +02:00
Anthony Scemama a1c29fd3f1 Fix? 2020-04-14 15:53:07 +02:00
Anthony Scemama 4dccd121e0 Envoi Nico 2020-03-30 18:06:21 +02:00
Anthony Scemama d92981541e Merge branch 'master' of gitlab.com:scemama/QCaml 2020-03-27 18:24:18 +01:00
Anthony Scemama 2d1e6672d5 Merge branch 'master' of gitlab.com:scemama/QCaml 2020-03-27 18:24:08 +01:00
Anthony Scemama c01b984277 Added missing ERI_lr.ml file 2020-03-27 18:23:56 +01:00
Anthony Scemama 0e2325bdf4 Improved EN 2020-03-27 18:20:56 +01:00
Anthony Scemama 5f0f226e23 Merge branch 'master' of gitlab.com:scemama/QCaml 2020-03-27 18:02:33 +01:00
Anthony Scemama b3383ac523 Fixed overflow in Boys 2020-03-27 18:01:44 +01:00
Anthony Scemama e7aa4c6ac7 Fixed overflow in Boys 2020-03-27 17:58:50 +01:00
Anthony Scemama 4269327046 Fixed tests 2020-03-27 15:54:03 +01:00
Anthony Scemama 938935425f Erf integrals correct, but mu needs to be checked 2020-03-26 19:49:29 +01:00
Anthony Scemama ffcccba188 map optimizations 2020-03-26 17:43:11 +01:00
Anthony Scemama 9660eed87f Preparing tests for Erf integrals 2020-03-26 16:24:41 +01:00
Anthony Scemama 3901749698 Merge branch 'master' of gitlab.com:scemama/QCaml 2020-03-10 11:03:53 +01:00
Anthony Scemama f2b71bff7b Improved FCI and CAS 2020-02-27 01:02:00 +01:00
Anthony Scemama 873342f8ed Improved FCI program 2020-02-20 23:27:45 +01:00
Anthony Scemama 4e8efef264 Added ScreenedERI 2020-02-17 19:45:53 +01:00
Anthony Scemama 01b56ea5f8 Removed Schwarz screening in f12 2020-02-06 19:36:57 +01:00
Anthony Scemama 2408ef9268 Introduce Schwarz in F12 2020-02-06 18:56:34 +01:00
Anthony Scemama cd3304aef8 Fixed parser 2020-02-06 11:10:18 +01:00
Anthony Scemama daa408fc9c Improved parallelism in F12 2020-02-05 23:32:55 +01:00
Anthony Scemama 6e6ef8df2d MPI improved and 3-electron F12 optimized 2020-02-05 17:41:57 +01:00
Anthony Scemama 13fcc8e6fa Improved GAMESS/US parser 2020-02-05 12:15:47 +01:00
Anthony Scemama a2859ad69c Use Patched version of ocamlmpi 2020-02-04 11:46:24 +01:00
Anthony Scemama 774d977d99 Parallel debugging 2020-02-03 17:35:59 +01:00
Anthony Scemama 8f496ddb44 Merge branch 'master' of lpqlx139:~/QCaml 2020-02-03 13:14:54 +01:00
Anthony Scemama 7c52629c6b Fixed serial code 2020-01-28 17:57:29 +01:00
Anthony Scemama 7808e28ae7 Working on MPI 2020-01-23 21:24:05 +01:00
Anthony Scemama b0135a48f4 Merge branch 'master' of lpqlx139:~/QCaml 
Conflicts:
	MOBasis/HF12.ml
 2020-01-23 17:31:18 +01:00
Anthony Scemama eabc940ab2 Debugging 2020-01-23 17:30:23 +01:00
Anthony Scemama e9d3d9a1f4 Added Parallel.InterNode 2020-01-23 17:30:01 +01:00
Anthony Scemama 3dcaa33db6 Fixed MPI Broadcast in FCI-f12 2020-01-21 22:31:30 +01:00