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a1dbed34ed
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-05-20 23:51:20 +02:00 |
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e163b9aefb
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Huckel is the default in run_hartree_fock
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2020-05-20 23:51:05 +02:00 |
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096e5fd454
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Charge and multiplicity in run_integrals
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2020-05-19 22:41:25 +02:00 |
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7b9bb6aca6
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F12 with modifiable parameters
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2020-05-08 01:16:55 +02:00 |
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6b6dc3af24
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mu_erf propagated from input
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2020-05-08 01:12:31 +02:00 |
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7fe02354f2
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Added range_separation and f12 to Basis
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2020-05-08 00:40:13 +02:00 |
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29eb18bc19
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Renamed mu_erf into range_separation
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2020-05-08 00:33:43 +02:00 |
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712115fdcc
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-05-05 00:29:06 +02:00 |
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520e4fc1c4
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Merlin
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2020-05-05 00:29:00 +02:00 |
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f283fd33f8
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functions ao<->mo
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2020-04-30 10:11:10 +02:00 |
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0094b36c86
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Changed sign of exchange matrix
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2020-04-20 02:06:49 +02:00 |
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d7be3ac86e
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Fixed multipoles
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2020-04-19 23:24:52 +02:00 |
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28e6241346
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Working n multipole integrals
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2020-04-19 18:38:14 +02:00 |
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eb2cd547fa
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Added AOBasis.values
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2020-04-19 16:54:26 +02:00 |
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0b1c375fe0
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Added values of ContractedShell
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2020-04-17 00:36:50 +02:00 |
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a7a07bd1d9
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-04-16 19:57:22 +02:00 |
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11151c997e
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Introduced multipole integrals
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2020-04-16 19:49:23 +02:00 |
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a1c29fd3f1
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Fix?
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2020-04-14 15:53:07 +02:00 |
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4dccd121e0
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Envoi Nico
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2020-03-30 18:06:21 +02:00 |
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d92981541e
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:24:18 +01:00 |
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2d1e6672d5
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:24:08 +01:00 |
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c01b984277
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Added missing ERI_lr.ml file
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2020-03-27 18:23:56 +01:00 |
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0e2325bdf4
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Improved EN
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2020-03-27 18:20:56 +01:00 |
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5f0f226e23
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-27 18:02:33 +01:00 |
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b3383ac523
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Fixed overflow in Boys
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2020-03-27 18:01:44 +01:00 |
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e7aa4c6ac7
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Fixed overflow in Boys
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2020-03-27 17:58:50 +01:00 |
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4269327046
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Fixed tests
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2020-03-27 15:54:03 +01:00 |
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938935425f
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Erf integrals correct, but mu needs to be checked
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2020-03-26 19:49:29 +01:00 |
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ffcccba188
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map optimizations
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2020-03-26 17:43:11 +01:00 |
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9660eed87f
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Preparing tests for Erf integrals
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2020-03-26 16:24:41 +01:00 |
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3901749698
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Merge branch 'master' of gitlab.com:scemama/QCaml
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2020-03-10 11:03:53 +01:00 |
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f2b71bff7b
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Improved FCI and CAS
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2020-02-27 01:02:00 +01:00 |
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873342f8ed
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Improved FCI program
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2020-02-20 23:27:45 +01:00 |
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4e8efef264
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Added ScreenedERI
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2020-02-17 19:45:53 +01:00 |
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01b56ea5f8
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Removed Schwarz screening in f12
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2020-02-06 19:36:57 +01:00 |
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2408ef9268
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Introduce Schwarz in F12
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2020-02-06 18:56:34 +01:00 |
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cd3304aef8
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Fixed parser
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2020-02-06 11:10:18 +01:00 |
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daa408fc9c
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Improved parallelism in F12
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2020-02-05 23:32:55 +01:00 |
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6e6ef8df2d
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MPI improved and 3-electron F12 optimized
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2020-02-05 17:41:57 +01:00 |
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13fcc8e6fa
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Improved GAMESS/US parser
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2020-02-05 12:15:47 +01:00 |
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a2859ad69c
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Use Patched version of ocamlmpi
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2020-02-04 11:46:24 +01:00 |
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774d977d99
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Parallel debugging
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2020-02-03 17:35:59 +01:00 |
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8f496ddb44
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Merge branch 'master' of lpqlx139:~/QCaml
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2020-02-03 13:14:54 +01:00 |
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7c52629c6b
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Fixed serial code
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2020-01-28 17:57:29 +01:00 |
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7808e28ae7
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Working on MPI
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2020-01-23 21:24:05 +01:00 |
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b0135a48f4
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Merge branch 'master' of lpqlx139:~/QCaml
Conflicts:
MOBasis/HF12.ml
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2020-01-23 17:31:18 +01:00 |
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eabc940ab2
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Debugging
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2020-01-23 17:30:23 +01:00 |
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e9d3d9a1f4
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Added Parallel.InterNode
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2020-01-23 17:30:01 +01:00 |
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3dcaa33db6
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Fixed MPI Broadcast in FCI-f12
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2020-01-21 22:31:30 +01:00 |
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b8b1d3e1e0
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Array access optimization (4idx)
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2020-01-21 21:27:40 +01:00 |
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