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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garniron
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e955ef02e1
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Merge pull request #11 from scemama/master
merge with scemama
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2016-03-31 17:12:38 +02:00 |
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fcd0b39077
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Updated tests
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2016-03-31 16:51:58 +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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af3038f995
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Repaired tests
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2016-03-31 11:08:24 +02:00 |
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650c67911f
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Repaired tests
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2016-03-31 11:05:39 +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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9ccfca6a07
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Merge branch 'garniron-master'
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2016-03-31 10:51:41 +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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garniron
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0c6f650323
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Merge pull request #10 from scemama/master
merge with scemama
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2016-03-30 09:23:19 +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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45b3a98e4e
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Fixed MRCC test
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2016-03-30 01:21:36 +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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11493e7082
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Repaired Ocaml installation
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2016-03-29 16:00:02 +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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Thomas Applencourt
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1126827890
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Merge pull request #158 from eginer/master
Minor changes in the Molden folder
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2016-03-24 17:20:38 +01:00 |
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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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Anthony Scemama
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3b14123cad
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Update README.md
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2016-03-19 18:26:39 +01:00 |
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Anthony Scemama
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cf527198ab
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QP Image
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2016-03-19 18:25:04 +01:00 |
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Anthony Scemama
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5065178bb1
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QP Logo
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2016-03-19 18:22:09 +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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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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04e52f0053
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Merge pull request #2 from LCPQ/master
Merge the changes of Lorenzo Tenti on print_mo
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2016-03-15 01:25:07 +01:00 |
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Lorenzo Tenti
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87f57a1f79
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Deleted debug prints in configure
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2016-03-14 18:08:56 +01:00 |
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Emmanuel Giner
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7d1974d530
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Merge pull request #156 from eginer/master
FOBO-SCF algorithm in a stable version,
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2016-03-14 17:57:11 +01:00 |
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Lorenzo Tenti
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e195d9572c
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Merge branch 'LCPQ-master'
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2016-03-14 17:49:26 +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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5b3fbf792d
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Merge branch 'LCPQ-master'
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2016-03-14 16:12:55 +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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Anthony Scemama
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064998dba7
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Merge pull request #33 from TApplencourt/master
Libint
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2016-03-07 20:47:25 +01:00 |
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60d253ca4e
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Merge branch 'master' into develop
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2016-03-07 20:41:48 +01:00 |
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