Emmanuel Giner LCT
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b470cb6c1e
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state average works
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2019-10-25 17:31:09 +02:00 |
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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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eginer
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b7992a11a9
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working ...
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2019-10-23 00:11:55 +02:00 |
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eginer
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9c1932eb04
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fixed casscf
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2019-10-21 19:35:08 +02:00 |
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Emmanuel Giner LCT
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c8cd161162
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trying to fix the casscf
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2019-09-18 13:55:16 +02:00 |
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Emmanuel Giner LCT
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bee191ee28
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working on casscf
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2019-08-30 16:30:50 +02:00 |
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a744bc30d4
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Fast 4-idx transformation
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2019-07-05 23:54:08 +02:00 |
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0336738109
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Working on fast integrals
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2019-07-05 18:50:22 +02:00 |
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Emmanuel Giner LCT
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55286d7889
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +02:00 |
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932befb2bb
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Properly ordered natural MOs
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2019-07-04 00:22:44 +02:00 |
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4445ac6c60
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-06-28 01:16:12 +02:00 |
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82bbf95fea
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Fixed small bugs
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2019-06-27 23:46:30 +02:00 |
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92e44f53ba
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Fixed small bugs
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2019-06-27 23:06:35 +02:00 |
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a128c20afa
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CASSCF works
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2019-06-26 00:58:17 +02:00 |
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5902f3231e
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Cleaned neworbs
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2019-06-26 00:23:23 +02:00 |
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6531181316
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More cleaning
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2019-06-25 19:10:50 +02:00 |
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328ab2dadf
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All programs merged. Iterations not working
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2019-06-24 17:03:27 +02:00 |
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d29f82c080
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CAS-CI and wdens merged
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2019-06-24 16:42:16 +02:00 |
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2f340f4841
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
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