Emmanuel Giner
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63b59f7d30
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med
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2017-04-14 19:10:18 +02:00 |
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Emmanuel Giner
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04bb08be96
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mend
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2017-04-14 19:09:50 +02:00 |
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Emmanuel Giner
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59cb6c4402
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added core integrals
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2017-04-14 19:08:39 +02:00 |
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bddd875af7
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OpenMP davidson
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2017-04-14 18:16:31 +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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Emmanuel Giner
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1df5dced1e
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KS LDA is okay
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2017-04-14 17:33:35 +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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23685ab5d0
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New Davidson OK
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2017-04-14 15:41:35 +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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Emmanuel Giner
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5b8175e818
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DFT begins to work with lda
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2017-04-14 12:50:27 +02:00 |
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2e65943c0b
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Bug corrected in selection tasks
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2017-04-14 12:04:21 +02:00 |
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26c591c183
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Fast davidson
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2017-04-14 11:18:13 +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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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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|
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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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|
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e0183e998c
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Fixed CASSD
|
2017-04-12 20:23:04 +02:00 |
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|
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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
|
pedantic changes
|
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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|
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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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|
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6469a6547f
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openmp
|
2017-04-12 15:39:16 +02:00 |
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|
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4103b1d3e1
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Bug in pt2 stoch
|
2017-04-12 15:32:02 +02:00 |
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|
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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
|
pt2_stoch
|
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
|
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
|
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
|
2017-04-07 18:01:57 +02:00 |
|
Thomas Applencourt
|
a2eff07f97
|
Fix #185 (Graphviz API / Python 2.6)
|
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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|
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ea86e8f62b
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Introduced 'cc-pvtz | 1,H:sto-3g | 3,O:6-31g'
|
2017-04-04 17:35:29 +02:00 |
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|
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7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
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f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
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Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
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60164de0c0
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Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
loos
|
f7da26ff09
|
add DIIS algorithm for Roothaan-Hall SCF procedure
|
2017-03-29 22:21:46 +02:00 |
|
Emmanuel Giner
|
65a7de3182
|
minor modifs
mend
|
2017-03-27 15:29:19 +02:00 |
|
Emmanuel Giner
|
6e91ca9104
|
minor modifs
mend
|
2017-03-27 15:28:20 +02:00 |
|
Emmanuel Giner
|
e6505dfb98
|
Merge branch 'scemama-master'
|
2017-03-27 15:15:56 +02:00 |
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