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574c4f1222
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Four index transformation with DGEMM
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2017-10-02 11:40:41 +02:00 |
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1c58249f53
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Integrated in main program
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2017-10-02 11:40:36 +02:00 |
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827e6933d4
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Commit
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2017-10-02 09:49:22 +02:00 |
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9772a2b7d8
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Four idx almost as fast n 4 cores
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2017-09-28 02:25:11 +02:00 |
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56609e4b3c
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Almost as fast
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2017-09-28 01:10:44 +02:00 |
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6965ff1570
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Symmetry OK
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2017-09-27 23:13:44 +02:00 |
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ccd4e67357
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Symmetric transformation OK
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2017-09-27 16:39:27 +02:00 |
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08460ab6a4
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Merge branch 'master' into develop
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
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2017-09-26 17:33:13 +02:00 |
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2ac2853f5c
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Four index
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2017-09-26 15:17:45 +02:00 |
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9e791e52d2
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read_integrals
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2017-09-26 14:54:18 +02:00 |
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2f82cb4ad7
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Merge branch 'feature/4idx' of lpqlx139:~/quantum_package
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2017-09-26 09:25:41 +02:00 |
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42c7cf31b7
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Optimized DGEMM
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2017-09-25 23:45:37 +02:00 |
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63af3aa6a2
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OpenMP
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2017-09-25 22:34:56 +02:00 |
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987fc65984
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Introduced DGEMM
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2017-09-25 21:44:04 +02:00 |
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cb1227a9a9
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OK
|
2017-09-25 20:23:50 +02:00 |
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fe56560a9c
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Merge branch 'master' into feature/4idx
Conflicts:
.travis.yml
src/AO_Basis/aos.irp.f
|
2017-09-25 19:12:41 +02:00 |
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813d8d5e0f
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-09-25 18:14:36 +02:00 |
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6b6ca9e7b6
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print_integrals_ao
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2017-09-25 18:14:11 +02:00 |
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b157f952fb
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Optimization in selection
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2017-09-25 14:10:20 +02:00 |
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f09bd45885
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Optimization in selection
|
2017-09-25 13:23:26 +02:00 |
|
Thomas Applencourt
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b4f518f44d
|
Merge pull request #213 from scemama/master
Bug fixes and OCaml 4.04
|
2017-09-20 09:59:11 -05:00 |
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9776667a3a
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README
|
2017-09-20 12:48:37 +02:00 |
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f3501a2eda
|
Added qp_find_pi_space.ml
|
2017-09-19 18:59:32 +02:00 |
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c8f676166b
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 19:53:57 +02:00 |
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873112cb84
|
Fixed overlap in Ocaml
|
2017-09-14 19:35:38 +02:00 |
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458bda7ee0
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 19:34:58 +02:00 |
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52e458602d
|
Added Phi_S and Natural transition MOs with thibaudetienne
|
2017-09-14 19:34:42 +02:00 |
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7f0f90b442
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-14 18:39:45 +02:00 |
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7c8f56bd06
|
Fixed qp_overlap_of_wf.ml
|
2017-09-14 18:39:40 +02:00 |
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0e334e108f
|
Manual install of Lapack
|
2017-09-14 18:36:21 +02:00 |
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d6b160053d
|
Manual install of Lapack
|
2017-09-14 18:20:00 +02:00 |
|
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899a764147
|
Manual install of Lapack
|
2017-09-14 18:13:20 +02:00 |
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400225bd7b
|
travis openblas
|
2017-09-14 17:47:09 +02:00 |
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d4f764b84a
|
travis gcc-4.9
|
2017-09-14 17:35:09 +02:00 |
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f07790632d
|
print
|
2017-09-14 17:20:42 +02:00 |
|
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07c7804658
|
Fixed itegral8 in CASSD
|
2017-09-14 17:16:33 +02:00 |
|
Anthony Scemama
|
6542a97be4
|
Update EZFIO.cfg
|
2017-09-14 13:52:32 +02:00 |
|
|
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f42ffa7784
|
Fixed integral8
|
2017-09-14 12:43:18 +02:00 |
|
|
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1e40552708
|
Cleaning
|
2017-09-14 11:36:27 +02:00 |
|
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091e9a0208
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2017-09-13 20:48:33 +02:00 |
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2da264acd1
|
Fixed OCaml
|
2017-09-13 20:44:12 +02:00 |
|
|
|
a7616ebad4
|
Fixed OCaml
|
2017-09-13 20:41:12 +02:00 |
|
|
|
972147dc6f
|
Fixed MOGuess
|
2017-09-13 18:23:20 +02:00 |
|
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|
53bca8fc92
|
Fixed EZFIO.cfg
|
2017-09-13 17:37:54 +02:00 |
|
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202a5ac1a2
|
Fixed warning
|
2017-09-13 17:24:29 +02:00 |
|
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a5ff15f459
|
Introduced Phi_S
|
2017-09-13 16:51:46 +02:00 |
|
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|
788b6cfe49
|
Fixed Huckel guess
|
2017-09-13 10:04:35 +02:00 |
|
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|
eed7cc8c14
|
Fixed
|
2017-09-13 09:06:32 +02:00 |
|
|
|
485ffb4bef
|
ao_to_mo is broken
|
2017-09-12 01:57:45 +02:00 |
|
|
|
fa58b656f8
|
Fixed AOs to MOs
|
2017-09-11 23:48:52 +02:00 |
|
