vijay gopal chilkuri
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c2ba528452
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Moved j index to position 1.
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2021-03-08 22:49:30 +01:00 |
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vijay gopal chilkuri
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99775ce6f1
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Allocate cn separately.
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2021-03-08 22:20:57 +01:00 |
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vijay gopal chilkuri
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3172bbbb5c
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Fixed a few bugs.
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2021-03-08 22:16:50 +01:00 |
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vijay gopal chilkuri
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84ad1a4927
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Make sure to update tmp buffers in BLAS version.
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2021-03-08 22:02:53 +01:00 |
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vijay gopal chilkuri
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4b26e01de9
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moved BLAS to a provider.
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2021-03-08 22:01:33 +01:00 |
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vijay gopal chilkuri
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b22bd73b29
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Fixed allocation of temp buffers.
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2021-03-08 21:55:45 +01:00 |
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vijay gopal chilkuri
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e2f1404784
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Added input of nelec, nnuc, and initialization of typenuc_arr=1.
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2021-03-08 21:47:00 +01:00 |
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e4fa71430c
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Reduced loops
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2021-01-25 00:16:09 +01:00 |
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1583fff817
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BLAS for VGL
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2021-01-23 22:14:49 +01:00 |
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06fa69696a
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VGL blas OK
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2021-01-23 20:06:20 +01:00 |
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146849962c
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Faster Jastrow
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2021-01-23 15:34:36 +01:00 |
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c1a4638886
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README
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2021-01-19 16:22:12 +01:00 |
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7b9db3808b
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Simplified non-blas
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2021-01-19 00:57:26 +01:00 |
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cfc329b2f8
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README
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2021-01-19 00:44:57 +01:00 |
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0e5700056b
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Added blas for feen
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2021-01-19 00:31:44 +01:00 |
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916ca5234c
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Accelerated Jeen
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2021-01-17 19:24:56 +01:00 |
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Ramon L. PANADES-BARRUETA
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907d62e5ac
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Merge pull request #2 from Panadestein/as
Optimizations: reduce number of exponentials
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2021-01-17 15:41:36 +01:00 |
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7fd1fd19fd
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Optimizations: reduce number of exponentials
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2021-01-15 19:13:37 +01:00 |
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Panadestein
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c2bbae93e7
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Fixed printing
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2021-01-04 16:45:32 +01:00 |
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Panadestein
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01126faa45
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Gradient and Laplacian for total jastrow working
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2020-12-17 16:44:15 +01:00 |
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Panadestein
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bcc68c6e81
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Jen gradient and laplacian working!
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2020-12-17 15:33:51 +01:00 |
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Panadestein
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952c6696a5
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Jen gradient. Not laplacian
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2020-12-16 19:38:41 +01:00 |
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Panadestein
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3fe41e7ba4
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Jee derivatives fully functional
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2020-12-16 13:22:42 +01:00 |
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fc0f30a804
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WIP jast deriv
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2020-12-15 17:06:55 +01:00 |
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Panadestein
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21587ad197
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Jee derivatives full (Test faliling. Non NaNs)
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2020-12-15 12:04:34 +01:00 |
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Panadestein
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c8dd05f555
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Jee derivatives full (To be tested)
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2020-12-14 13:40:47 +01:00 |
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a1da70a829
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Merge branch 'as'
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2020-12-10 17:29:46 +01:00 |
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3c9d713b7d
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Merge with master
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2020-12-10 17:28:23 +01:00 |
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9a07a3d9e8
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WIP: Derivatives
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2020-12-10 17:21:38 +01:00 |
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2480377d08
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Reference value
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2020-12-10 14:21:38 +01:00 |
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f783e1c4fd
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jast2
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2020-12-10 14:16:39 +01:00 |
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Panadestein
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f5e1f8487c
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Tabulating. Broken
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2020-12-10 13:55:53 +01:00 |
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Panadestein
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e184163d6f
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Naive feen ok. Progressive opt
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2020-12-09 22:23:19 +01:00 |
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Ramon L. PANADES-BARRUETA
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266e9dc655
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Merge pull request #1 from Panadestein/opt
Opt
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2020-12-08 23:49:25 +01:00 |
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Panadestein
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72c0fb1e4e
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Fix electrons formula
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2020-12-08 23:40:24 +01:00 |
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Panadestein
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be13b968df
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Fix nuclei formula
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2020-12-08 18:56:36 +01:00 |
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Panadestein
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ea0d11a899
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Corrected distances
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2020-12-08 13:08:23 +01:00 |
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Panadestein
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274b648e4c
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Added input files
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2020-12-07 10:55:37 +01:00 |
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45987d8699
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Fixed orders
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2020-12-04 16:14:56 +01:00 |
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Panadestein
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fac1c40693
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Flattened array working.
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2020-12-04 15:33:20 +01:00 |
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Panadestein
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66db010d0e
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Use flattened array
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2020-12-04 13:59:10 +01:00 |
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Panadestein
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bcef333c60
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Reading input file. BROKENgit add .!
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2020-12-04 01:05:07 +01:00 |
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bcd9d7491a
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Random file
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2020-12-02 15:35:06 +01:00 |
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1f8e639e0c
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Fixed random bug
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2020-12-02 15:32:08 +01:00 |
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67f1d6c4f6
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Fastest version without pow
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2020-12-02 11:58:59 +01:00 |
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fe22ad2240
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Remove if in loop
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2020-12-02 11:25:20 +01:00 |
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9392f596ad
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optim el_nuc_el
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2020-12-02 10:41:22 +01:00 |
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247b84f2d2
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Tests (broken)
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2020-11-26 16:12:33 +01:00 |
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Panadestein
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900bf125e6
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Fix double summation
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2020-11-25 18:09:13 +01:00 |
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Panadestein
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0af276cfc5
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Almost functional version. Need correct Cord
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2020-11-25 16:59:53 +01:00 |
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