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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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Emmanuel Giner
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226ca23af8
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DFT integration works for non overlapping densities
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2017-04-14 01:16:21 +02:00 |
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6d30e194b8
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working on davidson
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2017-04-13 20:04:35 +02:00 |
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Emmanuel Giner
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b0a3c73b89
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fixed the factor 2 in lebedev
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2017-04-13 18:32:14 +02:00 |
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Emmanuel Giner
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72ed06bf19
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Merge branch 'scemama-master'
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2017-04-13 16:27:35 +02:00 |
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Emmanuel Giner
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03c50ebd2f
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merged with toto
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2017-04-13 16:27:08 +02:00 |
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Emmanuel Giner
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dab0f90731
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beginning to debug dft
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2017-04-13 14:55:10 +02:00 |
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2d9b3573b1
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Inactives deactivated in MRCC
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2017-04-13 00:47:44 +02:00 |
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e0183e998c
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Fixed CASSD
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2017-04-12 20:23:04 +02:00 |
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11aeaa91c7
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Removed integer*2
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2017-04-12 19:50:56 +02:00 |
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1d6593a288
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pedantic changes
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2017-04-12 19:29:21 +02:00 |
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1f96871534
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Fixed memory bugs
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2017-04-12 18:44:20 +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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6469a6547f
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openmp
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2017-04-12 15:39:16 +02:00 |
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4103b1d3e1
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Bug in pt2 stoch
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2017-04-12 15:32:02 +02:00 |
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ae7b7024de
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Corrcted output in pt2_stoch
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2017-04-12 15:11:47 +02:00 |
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174144f357
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pt2_stoch
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2017-04-12 15:08:41 +02:00 |
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d89cbacca5
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Compiles with gfortran
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2017-04-12 15:05:48 +02:00 |
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06efe7ca16
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Added -state option to qp_edit
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2017-04-12 14:46:12 +02:00 |
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51cff0d890
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Truncate wave function with -ndet flag of qp_edit
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2017-04-12 13:15:44 +02:00 |
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4715857b07
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Pseudo is read from resultsFile
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2017-04-11 16:47:16 +02:00 |
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a9f225ef89
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Added delay in ZMQ
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2017-04-10 16:43:17 +02:00 |
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e00a631641
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Delay in zmq
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2017-04-10 16:25:45 +02:00 |
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c22289ece5
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Delay in zmq
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2017-04-10 16:21:35 +02:00 |
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386b83a2ae
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Reduced nb of threads
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2017-04-08 21:11:24 +02:00 |
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5261a572e7
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More ZMQ threads
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2017-04-07 18:58:08 +02:00 |
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93f750d38f
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Fixed density matrix
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2017-04-07 18:01:57 +02:00 |
|
Thomas Applencourt
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a2eff07f97
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Fix #185 (Graphviz API / Python 2.6)
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2017-04-05 12:07:23 -05:00 |
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b9bda8dc27
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:36:04 +02:00 |
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ea86e8f62b
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
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2017-04-04 17:35:29 +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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loos
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f7da26ff09
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add DIIS algorithm for Roothaan-Hall SCF procedure
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2017-03-29 22:21:46 +02:00 |
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Emmanuel Giner
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65a7de3182
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minor modifs
mend
|
2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
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6e91ca9104
|
minor modifs
mend
|
2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
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e6505dfb98
|
Merge branch 'scemama-master'
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2017-03-27 15:15:56 +02:00 |
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Emmanuel Giner
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c289a410f7
|
merged toto
|
2017-03-27 15:15:46 +02:00 |
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b6ea2a8a45
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Working on promela
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2017-03-27 13:20:01 +02:00 |
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650a1a1956
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Integrals promela
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2017-03-26 23:43:48 +02:00 |
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f8da3159f0
|
Merge branch 'master' of github.com:scemama/quantum_package
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2017-03-25 11:57:12 +01:00 |
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3d21999c7e
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ZMQ checks
|
2017-03-25 11:57:06 +01:00 |
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1ae57b97f8
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Temporary fix for parallel davdison
|
2017-03-25 11:56:08 +01:00 |
|
Emmanuel Giner
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7fb1132b86
|
strange things in MRPT
|
2017-03-24 22:49:59 +01:00 |
|
Emmanuel Giner
|
3c9c51ad12
|
merged
|
2017-03-24 22:32:52 +01:00 |
|
Emmanuel Giner
|
89ae9650aa
|
minor changes
|
2017-03-24 22:31:06 +01:00 |
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2cd4a513dc
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Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
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05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
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78198688ef
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Perturbative Triples
|
2017-03-23 14:48:21 +01:00 |
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