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5c56e066fc
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MRCC eigenfunction of S2
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2016-11-09 22:00:44 +01:00 |
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c5501ef1f9
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Include S^2 inside davidson
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2016-09-27 15:55:38 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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dc287d7fe2
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Changed N_states
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2016-09-24 02:05:54 +02:00 |
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9c50e4de2e
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Optimized ninja
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2016-09-23 10:01:26 +02:00 |
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1746a14717
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Compiles with gfortran
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2016-09-22 21:52:25 +02:00 |
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98059e87f5
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Extracting davidson from slater rules
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2016-09-20 17:29:02 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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89be407d7e
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Accelerated s2
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2016-09-16 23:00:13 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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243f46cbca
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Don't mix same spin symmetry with s2eig
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2016-09-13 15:36:36 +02:00 |
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8b530a6db6
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Added PT2 to FCI ZMQ
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2016-08-04 15:15:14 +02:00 |
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f6369660bd
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Removed lck
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2016-06-06 10:36:23 +02:00 |
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249325b911
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OMP PARALLEL BUG
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2016-06-06 10:25:19 +02:00 |
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85dfee525b
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OMP PARALLEL BUG
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2016-06-06 10:15:59 +02:00 |
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ac3f5f9893
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Updated to zeromq 4.1.4
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2016-06-06 10:12:20 +02:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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Emmanuel Giner
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6bbc24c1ec
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Added the diagonalize_s2 option
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2016-02-16 17:43:26 +01:00 |
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40cf14a5e5
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Memory bug also in S2
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2015-11-18 00:29:52 +01:00 |
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90c24d9dac
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Memory bug also in S2
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2015-11-18 00:28:58 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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Yann Garniron
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238a5d6dd6
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removed some unused functions
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2015-11-04 16:24:12 +01:00 |
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Yann Garniron
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c3bbbd60de
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corrected bug in H_u_0_mrcc and get_s2_u0
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2015-11-04 11:37:13 +01:00 |
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Yann Garniron
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4eed037ecf
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corrected parallelism bug
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2015-11-02 20:56:02 +01:00 |
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Yann Garniron
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67836776e1
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optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
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2015-11-01 08:57:01 +01:00 |
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Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
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2015-10-31 18:42:46 +01:00 |
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b6d8531583
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Accelerated S^2
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2015-07-14 01:06:28 +02:00 |
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Manu
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ee81a80368
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Beginning the merge with qp old
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2015-06-29 10:35:29 +02:00 |
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d6ec67e840
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Fixed Full CAS-SD
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2015-05-06 17:01:45 +02:00 |
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bfddb4f9d9
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Added EZFIO.cfg and s2_eig test in diag
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2015-05-06 15:05:08 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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