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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464a6d70c4
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resolved dev kpts merge
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2020-06-16 10:38:27 -05:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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Kevin Gasperich
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0fd6eb3897
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updated green for qp2
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2020-06-03 16:13:16 -05:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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9c52a612dd
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Interatomic distance
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2020-05-25 09:29:57 +02:00 |
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512525508b
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Fixed division by zero in RSDFT
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2020-05-20 11:45:41 +02:00 |
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Emmanuel Giner
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e864eb1cf3
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added the possibility to use no_vvvv integrals from EZFIO
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2020-05-11 16:04:16 +02:00 |
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Kevin Gasperich
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c120ccf523
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more error checking
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2020-05-07 17:27:32 -05:00 |
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Emmanuel Giner
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61df4e01df
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added shank
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2020-04-30 19:35:21 +02:00 |
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Emmanuel Giner
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b0823fe003
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added shank
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2020-04-30 19:14:50 +02:00 |
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Emmanuel Giner
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32030bc9c6
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added doc for prim_in_r
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2020-04-24 16:14:59 +02:00 |
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Emmanuel Giner
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792c685df3
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added prim_in_r
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2020-04-24 16:12:25 +02:00 |
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Kevin Gasperich
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102d930452
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complex qr
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2020-02-25 16:19:07 -06:00 |
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Kevin Gasperich
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f869d347b8
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working on complex davidson
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2020-02-25 13:09:15 -06:00 |
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Kevin Gasperich
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a59f1e9576
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fixed complex sort template
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2020-02-24 11:34:07 -06:00 |
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Kevin Gasperich
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6d12abf088
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working on complex determinants
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2020-02-21 15:54:48 -06:00 |
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Kevin Gasperich
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31e04c2ab6
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complex determinants
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2020-02-19 14:30:39 -06:00 |
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Kevin Gasperich
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4e93390632
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working on two e ints
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2020-01-22 11:35:41 -06:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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fe56579ae4
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Safe lapack calls with int32
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2019-11-21 09:56:30 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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edd2276b75
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Fixed usleep
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2019-07-09 17:33:44 +02:00 |
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1120d572fa
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Cleaning allocation of string
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2019-07-09 17:18:05 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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