Yann Garniron
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eddc87531e
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zmq mrsc2 - bad granularity
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2016-04-28 09:55:07 +02:00 |
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Yann Garniron
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39f7631abc
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working mrsc2
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2016-04-26 17:27:21 +02:00 |
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5da6a5afa1
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Merge branch 'master' into develop
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2016-04-16 21:18:44 +02:00 |
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Yann Garniron
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07077cf883
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faster mrsc2
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2016-04-15 15:16:46 +02:00 |
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Yann Garniron
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7538187cf5
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faster mrcepa0
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2016-04-15 09:16:31 +02:00 |
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Yann Garniron
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65cdad8f18
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dirty - noiter version
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2016-04-11 17:43:02 +02:00 |
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ac58cfd0ce
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Forgot files
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2016-04-11 10:48:36 +02:00 |
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0821e76995
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Extract CAS
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2016-04-11 10:39:27 +02:00 |
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Yann Garniron
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35d75d36a3
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bug in delta_cas
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2016-04-10 12:32:11 +02:00 |
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Yann Garniron
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2774af5bbd
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experimental - OLD_LAMBDA and NO_MONO_DRESSING
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2016-04-08 13:25:55 +02:00 |
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Yann Garniron
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f2fef4a6dc
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added pt2 to mrsc2/mrcepa0
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2016-04-07 17:54:13 +02:00 |
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Yann Garniron
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4298ab6ab0
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bug in lambda_mrcc
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2016-04-07 11:13:14 +02:00 |
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3298edad85
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Removed normalization of psi_ref in lambda_MRCC
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2016-04-07 10:55:21 +02:00 |
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b4b8a01be3
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Corrected libint bug
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2016-04-06 21:23:26 +02:00 |
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garniron
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690dfb5bb6
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Merge pull request #12 from scemama/master
merge with scemama
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2016-04-05 11:23:12 +02:00 |
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Yann Garniron
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a843dae541
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fixed openmp + support for N_int and N_states > 1
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2016-04-04 15:51:32 +02:00 |
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a871bc451b
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Merge branch 'master' into develop
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2016-04-04 11:03:31 +02:00 |
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d20c63f0fe
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Forgot H_apply
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2016-04-01 23:46:24 +02:00 |
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27b7c34106
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MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
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Yann Garniron
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cdb87937c8
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added missing files
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2016-04-01 23:31:48 +02:00 |
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Yann Garniron
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340b89b754
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removed test leftover in mrsc2
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2016-04-01 14:29:06 +02:00 |
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Yann Garniron
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48cb3b3ddc
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different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils
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2016-04-01 12:00:03 +02:00 |
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dd8647d5aa
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Introduced provider for psi_ref_coef_normalized
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2016-04-01 01:32:23 +02:00 |
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3b2735886e
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Test in lambda
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2016-04-01 00:05:44 +02:00 |
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Yann Garniron
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993a034f07
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Merge branch 'master' into mrcepa0
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2016-03-31 17:16:58 +02:00 |
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1ae3e9b5f4
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Official Lambda_MRCC
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2016-03-31 16:48:23 +02:00 |
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Yann Garniron
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306a86d33b
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Merge branch 'master' into mrcepa0
Conflicts:
ocaml/.gitignore
ocaml/qp_edit.ml
plugins/MRCC_Utils/mrcc_utils.irp.f
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2016-03-31 11:57:19 +02:00 |
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39d4186d28
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Removed extra MRCC iteration
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2016-03-31 11:51:25 +02:00 |
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2cd7922b81
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changed lambda mrcc
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2016-03-31 10:59:46 +02:00 |
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c05bbc8758
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Corrected MRCC bug
Conflicts:
plugins/MRCC_Utils/mrcc_utils.irp.f
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2016-03-31 10:51:09 +02:00 |
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Yann Garniron
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1469822e94
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corrected bug in MRCC
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2016-03-31 10:40:39 +02:00 |
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71e7c51608
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Added mrcc_noiter
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2016-03-30 21:34:53 +02:00 |
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a196526f8c
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Improved MRCC
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2016-03-30 21:33:38 +02:00 |
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Yann Garniron
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c7de30e580
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microlist for MRCC
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2016-03-30 17:37:22 +02:00 |
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7587b2bff9
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Merge branch 'master' into develop
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2016-03-30 01:21:48 +02:00 |
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c504518542
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MRCC acceleration
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2016-03-29 23:18:26 +02:00 |
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a6911ff85b
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Fixed compilation
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2016-03-29 21:16:40 +02:00 |
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37f091845c
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Updated lambda MRCC
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2016-03-29 14:13:02 +02:00 |
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57709397d1
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Cleaning
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2016-03-28 23:45:25 +02:00 |
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d6b970e8a7
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Auto-generation of libint required files
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2016-03-22 13:28:03 +01:00 |
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Emmanuel Giner
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1b376ec135
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rm Molden/aos.irp.f
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2016-03-15 01:16:56 +01:00 |
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Emmanuel Giner
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7c01f2c003
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moved Molden/aos.irp.f in AO_Basis/aos.irp.f
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2016-03-15 01:16:24 +01:00 |
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Emmanuel Giner
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3223f9a14c
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Merge pull request #157 from lorenzotenti/master
print_mo works with new version of Molden, loc_cele fixed.
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2016-03-15 01:23:00 +01:00 |
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Lorenzo Tenti
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045d116bd3
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Merge branch 'master' of https://github.com/LCPQ/quantum_package into LCPQ-master
Conflicts:
ocaml/qp_edit.ml
plugins/loc_cele/loc.f
plugins/loc_cele/loc_cele.irp.f
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2016-03-14 17:49:10 +01:00 |
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Lorenzo Tenti
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34dce5e161
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Now print_mo works with the new version of Molden, loc_cele fixed.
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2016-03-14 17:32:20 +01:00 |
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Emmanuel Giner
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470a6d51c9
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rm FOBOCI/H_apply_dressed_autonom_bis.irp.f
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2016-03-14 16:21:05 +01:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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4cef44732e
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Program FOBO-SCF works
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2016-03-14 16:01:55 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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Yann Garniron
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cda419d0f7
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added missing files
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2016-03-11 20:26:50 +01:00 |
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Yann Garniron
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7f583946c2
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experimental mrcepa0/mrsc2
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2016-03-11 19:35:57 +01:00 |
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Thomas Applencourt
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fbcddd5b62
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Update qp_convert_qmcpack_to_ezfio.py
Support python 2.6 for qmcpack
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2016-03-10 08:40:20 +01:00 |
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Thomas Applencourt
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7613488976
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Merge pull request #38 from scemama/master
Good
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2016-03-07 20:33:50 +01:00 |
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6b3ba6a99e
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Fixed QMCPACK bugs (Issue #154)
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2016-03-07 20:13:43 +01:00 |
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TApplencourt
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9f298cf670
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Working libint
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2016-03-07 17:28:07 +01:00 |
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TApplencourt
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92094534e2
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Fix qmc pack converter
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2016-03-07 10:51:11 +01:00 |
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TApplencourt
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f20e735a18
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Merging
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2016-03-04 18:33:04 +01:00 |
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TApplencourt
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ca49adfa89
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First try of libint
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2016-03-04 18:29:59 +01:00 |
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Yann Garniron
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f65aae9538
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init mrcepa0
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2016-03-04 16:52:46 +01:00 |
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Thomas Applencourt
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fb0e6a9d86
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Merge pull request #149 from scemama/master
Distributed PT2
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2016-03-04 11:56:02 +01:00 |
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TApplencourt
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54a001743b
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qmcpack Transform +/- -> 10
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2016-03-01 15:42:16 +01:00 |
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TApplencourt
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6171d5c204
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Transform +/- -> 10
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2016-03-01 15:41:41 +01:00 |
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TApplencourt
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590b0d6edb
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Fix qmcpack convert
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2016-02-29 11:26:33 +01:00 |
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Thomas Applencourt
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3f38c8a81c
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It seem the Second 64 is always 0 in psi_det
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2016-02-26 17:07:36 +01:00 |
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Thomas Applencourt
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fa2499bc4e
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Z are now Z effectif in block.
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2016-02-26 14:17:05 +01:00 |
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Emmanuel Giner
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518520d619
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Changes in FOBOCI
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2016-02-19 17:32:35 +01:00 |
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9cb9139537
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Remove dead code
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2016-02-19 15:07:38 +01:00 |
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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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Anthony Scemama
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e5c668deef
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Merge pull request #147 from eginer/master
Add new modules for OVB analysis, Dressed Hamiltonian and FOBOCI programs. Also, I corrected the CAS+S program
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2016-02-18 18:06:39 +01:00 |
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Emmanuel Giner
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87ae288904
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Modifications of do_double_exc in generate_h_apply
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2016-02-18 17:06:22 +01:00 |
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Emmanuel Giner
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8f5ba570ea
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Comments of Anthony taken into account
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2016-02-18 11:33:26 +01:00 |
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Anthony Scemama
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782abd92b1
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PT2(k), CI_energy(k) in full_ci.irp.f
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2016-02-18 11:17:33 +01:00 |
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Emmanuel Giner
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286ca3b61c
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corrected problem in cas_s_selected because of the connected_to_ref_by_mono
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2016-02-17 17:18:48 +01:00 |
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Emmanuel Giner
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bc6c26fb73
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Add the FOBOCI routines
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2016-02-17 17:15:54 +01:00 |
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Emmanuel Giner
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cc71d6f83d
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Added OVB_effective_Hamiltonian
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2016-02-17 12:22:45 +01:00 |
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Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
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Emmanuel Giner
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19e276fc0d
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added the mulliken and hyperfine coupling constants analysis
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2016-02-16 18:32:53 +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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Emmanuel Giner
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2127503405
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added tests for all_1h_1p
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2016-02-16 12:34:04 +01:00 |
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Emmanuel Giner
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843a9b3b88
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Added H_apply.irp.f in All_singles
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2016-02-16 11:26:24 +01:00 |
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Emmanuel Giner
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92dd252be0
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added the All_singles module
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2016-02-16 11:14:19 +01:00 |
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Lorenzo Tenti
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6d30dabc8b
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Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.
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2016-02-12 12:27:13 +01:00 |
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TApplencourt
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7c91cfbe52
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qp -> qmcpack support now more than 64 MO for the det representation
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2016-02-08 14:39:23 +01:00 |
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TApplencourt
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8c5338a081
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Working MO git add plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py!
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2016-02-08 11:10:24 +01:00 |
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TApplencourt
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5d2434e19c
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qp_convert_qmcpack_from_ezfio -> qp_convert_qmcpack_to_ezfio
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2016-02-08 09:03:00 +01:00 |
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TApplencourt
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33d70af2e5
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Correct the qmcpack script
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2016-02-04 18:50:40 +01:00 |
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Thomas Applencourt
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0dbd2ad08b
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Update qp_convert_qmcpack_from_ezfio.py
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2016-02-03 17:46:14 +01:00 |
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ccc061fbeb
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Introduced MR-CEPA. Not working yet
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2016-01-28 14:50:24 +01:00 |
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8a566b1e63
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Implemented Spherical AOs
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2016-01-27 00:19:08 +01:00 |
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790e46f506
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Moved Python script for qmcpack in qmcpack module
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2016-01-26 15:08:09 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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ef81bcb0b4
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Corrected
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2016-01-19 17:35:32 +01:00 |
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ae9599c601
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Added qmcpack module
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2016-01-19 17:06:57 +01:00 |
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824c539800
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Level shift was misplaced
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2016-01-18 23:11:55 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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b72c8a03f6
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Improved tests
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2016-01-05 01:04:52 +01:00 |
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a38290cce4
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Deterministic selection
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2016-01-04 10:11:40 +01:00 |
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Yann Garniron
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389ad54e50
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forgot some deallocates
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2016-01-03 10:14:43 +01:00 |
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Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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