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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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7bde6f7451
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Factorized pt2 data
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2020-08-28 15:44:00 +02:00 |
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e0f17d516b
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Introduced pt2_type
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2020-08-28 14:45:20 +02:00 |
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4ac514dd63
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Use ATLAS on travis
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2020-08-26 10:58:28 +02:00 |
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fce69d05f1
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Basis sex -> Basis set
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2020-08-26 10:19:40 +02:00 |
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628564b9b0
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Use ATLAS on travis
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2020-08-26 10:11:52 +02:00 |
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3edc33e05b
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Merge pull request #127 from QuantumPackage/kg-patch-s2
rearrange s2 terms
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2020-08-25 19:15:02 +02:00 |
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209cea8152
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Merge pull request #130 from QuantumPackage/dev
Keep travis cache on failure
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2020-08-25 17:11:56 +02:00 |
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15535e6fa4
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Keep travis cache on failure
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2020-08-25 11:17:30 +02:00 |
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80b5784941
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Merge pull request #129 from QuantumPackage/dev
Dev
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2020-08-25 10:00:32 +02:00 |
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6c6070e818
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Travis with stages (#128)
* Travis in stages
* Changed ubuntu to bionic
* updated travis scripts
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2020-08-24 14:01:56 +02:00 |
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7cb492ef3c
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Norm -> Norm^2
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2020-08-23 02:07:20 +02:00 |
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Kevin Gasperich
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233f9d8f28
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remove shift by S_z2_Sz (now included in diag_S_mat_elem)
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2020-08-21 12:42:08 -05:00 |
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Kevin Gasperich
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770b4f6628
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compute s_z2_sz in diag_S_mat_elem
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2020-08-21 12:30:14 -05:00 |
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Kevin Gasperich
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c8060d6ff9
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Merge pull request #125 from kgasperich/dev-real-kpts
Dev real kpts
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2020-08-07 19:20:06 -05:00 |
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Kevin Gasperich
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7e16ca0f78
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missing type
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2020-08-07 19:18:33 -05:00 |
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Kevin Gasperich
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9f1f8c1c93
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added comments for s2
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2020-08-07 19:12:44 -05:00 |
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Kevin Gasperich
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c290454b10
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Merge pull request #9 from QuantumPackage/features_kpts
Features kpts
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2020-08-07 19:08:22 -05:00 |
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Kevin Gasperich
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9f5a5a9246
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Merge remote-tracking branch 'origin/dev' into features_kpts
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2020-08-07 16:53:22 -05:00 |
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Kevin Gasperich
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5636fdc60d
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cleaning
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2020-08-07 16:47:36 -05:00 |
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253ec57ae0
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Revert tests in travis
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2020-08-07 19:33:02 +02:00 |
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b97a6004d3
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Update cache for travis
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2020-08-07 19:32:36 +02:00 |
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68c9340690
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Merge pull request #114 from QuantumPackage/cleaning_dft
Cleaning dft with minor bugs corrections for md_sr_pbe
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2020-08-07 16:56:49 +02:00 |
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5683fff109
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Update EZFIO
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2020-08-03 22:08:29 +02:00 |
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Kevin Gasperich
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5c821e525d
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ezfio fix
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2020-08-03 13:02:51 -05:00 |
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Kevin Gasperich
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16de379562
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fixed directory name in EZFIO tarball
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2020-08-03 12:15:53 -05:00 |
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Kevin Gasperich
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8ba67e0169
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updated ezfio
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2020-07-31 18:19:58 -05:00 |
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Kevin Gasperich
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288c91d51d
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Merge pull request #122 from kgasperich/dev-real-kpts
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2020-07-29 17:37:34 -05:00 |
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Kevin Gasperich
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5dd0a1c9bd
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fix for bytes/string conversion
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2020-07-29 17:36:28 -05:00 |
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Kevin Gasperich
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ff9760b136
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fixed wrong type
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2020-07-29 14:12:38 -05:00 |
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Kevin Gasperich
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a982101a7f
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fixed (unused?) complex lowdin coef
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2020-07-29 14:10:05 -05:00 |
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Kevin Gasperich
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bd076b62a4
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updated pyscf converter
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2020-07-29 14:07:03 -05:00 |
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Kevin Gasperich
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6512d3827f
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e_scf printing now works for kpts
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2020-07-29 14:04:16 -05:00 |
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Kevin Gasperich
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263041384e
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Merge pull request #121 from kgasperich/dev-real-kpts
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2020-07-29 12:27:23 -05:00 |
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Kevin Gasperich
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afdc1a9205
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added cleaner pyscf h5 converter
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2020-07-29 12:14:14 -05:00 |
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Kevin Gasperich
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239c581073
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pyscf converter for molecules
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2020-07-29 11:38:55 -05:00 |
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Kevin Gasperich
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3806554438
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d/f/g/h mo coef correct in pyscf converter for molecules
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2020-07-27 15:21:30 -05:00 |
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Kevin Gasperich
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418c30c2ec
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Merge pull request #120 from kgasperich/dev-real-kpts
Merge dev real kpts
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2020-07-14 19:23:01 -05:00 |
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Kevin Gasperich
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50bc4b94fc
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fixed bug in hij from fock for singles
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2020-07-14 18:00:14 -05:00 |
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
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Kevin Gasperich
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4d9299ad7c
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testing for real kpts; not clean
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2020-07-13 18:24:37 -05:00 |
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Kevin Gasperich
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75dbda613a
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cleaner k-point orbital indexing
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2020-07-13 10:52:09 -05:00 |
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Kevin Gasperich
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660db8abfd
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real davidson guess for complex
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2020-07-10 14:08:30 -05:00 |
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