Kevin Gasperich
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afe9fb1ad9
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handle cases where 3idx ao ints are split into multiple parts
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2020-12-17 16:05:34 -05:00 |
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Kevin Gasperich
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0e84533021
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fix hdf5 mo energies to reflect cas_idx
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2020-12-17 09:39:45 -05:00 |
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Kevin Gasperich
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fc71c0efcc
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add converter changes from @anbenali
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2020-11-05 13:11:19 -06:00 |
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Kevin Gasperich
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0d9879dcb1
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fixed problem with nested data in pyscf hdf5 3idx ints (needs testing for nk>1)
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2020-10-30 10:36:02 -05:00 |
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anbenali
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671dd70ba8
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Fixing converter for qmcpack and qp2 with pbc and excited states
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2020-10-19 13:50:40 -05:00 |
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Emmanuel Giner
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4f9c398ffc
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added example_convert_pyscf_ezfio.sh
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2020-10-14 19:12:53 +02:00 |
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Kevin Gasperich
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65f4702a30
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Update MolPyscfToQPkpts.py
add qmc_cart to pyscf converter for kpts
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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8a975bc95c
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Update qp_convert_h5_to_ezfio
add cart flag for qmc
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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8d2782903b
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extra line
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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56a41e6eef
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fixed typo
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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645911c910
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changed converter default behavior for qmc
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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9f58d723e3
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updated qmcpack converter
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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620a9b7044
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fixed qmcpack basis info in converter
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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582652bed5
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testing
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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e9842cae9b
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AB update
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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1daa85ffb9
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initial test
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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6444cde88b
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added pbc basis and lattice info from Anouar
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2020-10-06 15:07:20 -05:00 |
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Kevin Gasperich
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43c7696001
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pass is_complex as argument to pt2_type_size
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2020-09-11 11:31:45 -05:00 |
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Kevin Gasperich
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d705956969
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Merge branch 'dev' into cleaning_kpts
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2020-09-11 10:41:03 -05:00 |
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Kevin Gasperich
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9ddd1dfcea
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clean dev merge
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2020-09-11 10:39:58 -05:00 |
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f0454b5b34
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Print format of PT2
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2020-09-03 23:14:08 +02:00 |
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f9a80810c3
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Merge olympe:qp2 into dev
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2020-09-03 18:29:30 +02:00 |
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0a5f3ac330
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PT2 overlap
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2020-09-03 18:12:58 +02:00 |
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5fcdbe12df
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Print overlap in deterministic PT2
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2020-09-03 17:21:13 +02:00 |
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07785a6db1
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Print overlap in deterministic PT2
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2020-09-03 17:13:26 +02:00 |
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8c75ad6cfa
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Prints
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2020-09-03 17:08:45 +02:00 |
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fd7825ea74
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Changed default weight_selection to 1
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2020-09-03 16:16:16 +02:00 |
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c07232aae3
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Introduce <PT2_i|PT2_j> in PT2
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2020-09-03 11:09:25 +02:00 |
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42b74b743f
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Stupid typo
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2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
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Merge branch 'master' into dev
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2020-09-02 18:53:35 +02:00 |
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e2e500dad8
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Merge pull request #134 from QuantumPackage/bugfix
Fixed NaN bug in DIIS
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2020-09-02 18:48:45 +02:00 |
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202d00ca3a
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minor change
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2020-09-02 17:09:19 +02:00 |
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d65c2cba57
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Fixed NaN bug in DIIS
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2020-09-02 15:53:56 +02:00 |
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81628a6ae0
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Printing overlap
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2020-09-02 10:47:29 +02:00 |
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Kevin Gasperich
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8070f3aa85
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Merge branch 'dev' into features_kpts
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2020-09-01 11:43:40 -05:00 |
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Kevin Gasperich
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e028e0dd11
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resolved merge conflicts
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2020-09-01 11:43:27 -05:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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47e7e8869a
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Initialize message in zmq_en_parallel
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2020-08-31 15:28:30 +02:00 |
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5cb15587a2
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Fix bug in zmq_pull
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2020-08-31 15:14:58 +02:00 |
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6141ebd5b8
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Merge branch 'dev' into features_pt2
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2020-08-31 11:37:21 +02:00 |
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614cf3b318
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Fixed NaN bug in DIIS
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2020-08-31 11:37:00 +02:00 |
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e9f1d7576a
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Removed error from type
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2020-08-31 02:12:18 +02:00 |
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93fc49000c
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Fixed PT2
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2020-08-31 00:28:33 +02:00 |
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061e7100ca
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Removed eI
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2020-08-29 12:25:32 +02:00 |
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622aee8bf5
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Introduced overlap
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2020-08-29 10:19:35 +02:00 |
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32dd686f96
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Introduced error bars in variance and norm
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2020-08-29 00:22:48 +02:00 |
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3ec31857f9
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Try to fix travis NaN
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2020-08-28 23:57:11 +02:00 |
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cf2d78fced
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Cleaned rPT2
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2020-08-28 16:21:32 +02:00 |
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