Kevin Gasperich
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f9e473d703
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square determinant coefficients (#242)
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2018-06-25 09:34:06 +02:00 |
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514b13bc2f
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Introduced put/get in OCaml
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2017-11-26 23:47:19 +01:00 |
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24c4dddc2f
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Aded densify_coefmatrix.irp.f
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2017-10-09 15:29:58 +02:00 |
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7ac793cc52
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Working on truncate_wf
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2017-10-06 15:41:44 +02:00 |
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24725e60e6
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Removed memory bottleneck
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2017-07-14 21:49:32 +00:00 |
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64343b63a4
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Truncated wf a la QMC=Chem
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2017-07-12 23:44:37 +02:00 |
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fea4176820
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save
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2017-07-03 15:31:03 +02:00 |
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ea70831a90
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Fixed assert
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2017-05-18 14:36:06 +02:00 |
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3d51dde718
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ASSERT Fixed
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2017-05-16 15:32:48 +02:00 |
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767074ab95
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Added runtime checks
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2017-05-16 09:17:16 +02:00 |
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e1b090b76b
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Fixed selection
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2017-05-10 20:42:14 +02:00 |
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cbf8c54d70
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Parallelization of Davidson
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2017-04-19 19:45:18 +02:00 |
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69a747fde0
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Tuned N_int
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2017-04-19 13:06:54 +02:00 |
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dc5e5f024d
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fixed Davidson
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2017-04-18 16:25:37 +02:00 |
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6b49eb5906
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Fixed Davidson
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2017-04-18 15:27:26 +02:00 |
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fd2f7f3447
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Changed defaults in Davidson
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2017-04-18 00:32:22 +02:00 |
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3b2d23c745
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Fixed CSC
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2017-04-18 00:18:59 +02:00 |
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a888564851
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CSC storage for singles alpha
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2017-04-18 00:17:16 +02:00 |
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9e454d267b
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CSC storage for singles alpha
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2017-04-18 00:02:01 +02:00 |
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fd882fc0c9
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Radix sort for negative numbers
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2017-04-17 22:59:12 +02:00 |
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dc2481c966
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Less memory in Davdison
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2017-04-17 03:58:02 +02:00 |
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30d529aeb2
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Less memory in Davdison
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2017-04-17 02:54:19 +02:00 |
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9d3d843bc7
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Debugged Davidson for large Ndet
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2017-04-16 01:28:35 +02:00 |
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fd6af192b2
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Davidson OK
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2017-04-15 01:07:38 +02:00 |
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7a09448f62
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OpenMP davidson
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2017-04-14 18:11:02 +02:00 |
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923eec3c25
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OpenMP davidson
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2017-04-14 16:49:08 +02:00 |
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3a824d5d0a
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New Davidson OK
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2017-04-14 15:04:29 +02:00 |
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77f38a94a2
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working on davidson
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2017-04-14 11:09:55 +02:00 |
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7af4c3705b
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Fixed travis
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2017-04-12 16:07:29 +02:00 |
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7c8506386f
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Same spin OK
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2017-04-02 16:42:32 +02:00 |
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f5903b960c
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Debug in davidson
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2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
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Optimized get_spin_single_excitations
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2017-03-30 15:26:29 +02:00 |
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60164de0c0
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Accelerated selection
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2017-03-30 01:13:27 +02:00 |
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b4d6779d8c
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Super fast density matrix
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2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
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Super fast density matrix
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2017-03-13 12:27:13 +01:00 |
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Yann Garniron
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33bd506328
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working mrcc
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2016-05-20 09:44:22 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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1e15823494
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Added guess_lowest_state
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2015-11-12 01:08:04 +01:00 |
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5409607372
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Accelerated pseudopotentials
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2015-10-17 02:19:36 +02:00 |
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24faf493f3
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Changed psi_svd into psi_bilinear
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2015-07-30 16:05:28 +02:00 |
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e23dba89ba
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Accelerated MRCC
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2015-07-29 18:27:07 +02:00 |
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95cf564898
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Lowercase in ocaml
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2015-07-24 11:23:54 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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bfddb4f9d9
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Added EZFIO.cfg and s2_eig test in diag
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2015-05-06 15:05:08 +02:00 |
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ac285a09d9
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Merge branch 'master' of github.com:scemama/quantum_package
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2015-05-04 19:24:25 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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