LCPQ
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QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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486 Commits 3 Branches 0 Tags 14 MiB
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486 Commits

Author SHA1 Message Date
Anthony Scemama 6e2c5130ca Optimized Incomplete Gamma 2018-02-09 01:32:07 +01:00
Anthony Scemama 58a5ec1abc Forgot file 2018-02-09 00:42:26 +01:00
Anthony Scemama 730f6a9e3f Introduces Simulation 2018-02-09 00:37:25 +01:00
Anthony Scemama 659a9a3fcf Working on contracted shell pairs 2018-02-08 01:00:54 +01:00
Anthony Scemama eeb4f9f52c Introducing contracted shell pairs 2018-02-07 17:07:05 +01:00
Anthony Scemama d7c3c9f6b7 Introducing unique shell pairs 2018-02-07 13:33:25 +01:00
Anthony Scemama 5b4d49773d Documentation 2018-02-06 18:12:19 +01:00
Anthony Scemama 8b1b260c90 All one- and two- electron integrals OK 2018-02-06 17:39:14 +01:00
Anthony Scemama f964e30098 Removed arrays 2018-02-06 17:13:25 +01:00
Anthony Scemama cccf8d40b0 Fixed Overlap 2018-02-06 16:33:28 +01:00
Anthony Scemama 666a4f4f69 Fixed ERI 2018-02-06 15:49:17 +01:00
Anthony Scemama 2877a9d492 Nuclear Integrals OK 2018-02-06 12:02:00 +01:00
Anthony Scemama db46395e4e Working on Nuc 2018-02-05 23:31:46 +01:00
Anthony Scemama 6b83e80572 Working on Nuclear ints 2018-02-04 23:46:06 +01:00
Anthony Scemama 925cdf693f Working on Nuclear integrals 2018-02-03 23:26:20 +01:00
Anthony Scemama c836e3a74c Optim 2018-02-03 19:15:56 +01:00
Anthony Scemama 5e87c5edef Indentation 2018-02-03 19:01:30 +01:00
Anthony Scemama 687c023284 Fixed. Correct with QP 2018-02-03 18:53:44 +01:00
Anthony Scemama e3aecbff7d Merge branch 'tuples' 2018-02-03 18:39:14 +01:00
Anthony Scemama d227f5929a Fixed 2018-02-03 18:17:17 +01:00
Anthony Scemama 6c59ebfd05 Vrr OK 2018-02-03 17:16:14 +01:00
Anthony Scemama 6c6bcb462f vrr0 OK 2018-02-03 17:11:26 +01:00
Anthony Scemama 45361068a2 Introducing monocentric 2018-02-03 16:41:29 +01:00
Anthony Scemama c8c793db9a Cleaning 2018-02-02 22:43:56 +01:00
Anthony Scemama 3258a2d093 Cleaning 2018-02-02 22:12:09 +01:00
Anthony Scemama 08df6eddec Recursive Boys function + removed zerom cache 2018-02-02 21:55:41 +01:00
Anthony Scemama 7ee34f3c9f Optimized hash 2018-02-02 21:23:33 +01:00
Anthony Scemama 94ab6f0174 zerom_cache 2018-02-02 21:14:13 +01:00
Anthony Scemama 9a8f440f7a Transposed 0m 2018-02-02 18:51:17 +01:00
Anthony Scemama e9c25e7fe4 Introducing tuples in Vectorized 2018-02-02 12:16:29 +01:00
Anthony Scemama 8993c168d6 Introducing tuples 2018-02-02 11:42:40 +01:00
Anthony Scemama b4ab7c39bd Store ERI in a genarray 2018-02-02 10:10:05 +01:00
Anthony Scemama 49c503fa55 Optimization 2018-02-02 01:25:10 +01:00
Anthony Scemama fb8fff6ee1 Optimization 2018-02-02 00:04:35 +01:00
Anthony Scemama 9365e69488 Optimized gamma_q 2018-02-01 23:00:22 +01:00
Anthony Scemama 91f1dacaf4 removed GSL dependency 2018-02-01 22:53:00 +01:00
Anthony Scemama d93729deff gamma function from libm 2018-02-01 22:39:23 +01:00
Anthony Scemama daf96d567b Erf 2018-02-01 22:19:23 +01:00
Anthony Scemama b5ee17ca3e Boys 2018-02-01 19:10:20 +01:00
Anthony Scemama c666878dcd Fast 00 2018-02-01 19:06:29 +01:00
Anthony Scemama 938e9c18fb Fixed 2018-02-01 17:46:10 +01:00
Anthony Scemama ffc2138419 Merge branch 'master' of lpqlx139:/home/scemama/NewQP 2018-02-01 17:44:19 +01:00
Anthony Scemama a586ccc434 Fixed norm inefficiency 2018-02-01 17:14:34 +01:00
Anthony Scemama f3d03cd424 Accelerated norm function 2018-02-01 16:09:04 +01:00
Anthony Scemama 1aeb890aa9 Optimized vectorized routines 2018-01-31 18:18:11 +01:00
Anthony Scemama 77bdf8ee41 Optimized vectorized routines 2018-01-31 15:05:01 +01:00
Anthony Scemama 148052025c Array of m 2018-01-31 14:37:51 +01:00
Anthony Scemama 803fa3a0d9 Added print: 2018-01-30 22:36:17 +01:00
Anthony Scemama 9c9fc0a9e6 Small optimizations 2018-01-30 14:51:37 +01:00
Anthony Scemama fead8dce5b Optimizations chop 2018-01-30 00:06:04 +01:00