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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9242555008
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conditional in selection for mo_num_per_kpt
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2020-06-23 16:44:20 -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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ebf49ce789
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Fixed bug in deterministic PT2 for buffer size
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2020-06-13 00:05:11 +02:00 |
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b4bbd01574
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Fixed determinstic PT2
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2020-06-12 23:45:23 +02:00 |
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d4bebb07bc
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Tuned selection
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2020-05-15 15:57:34 +02:00 |
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0776f88604
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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20
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2020-05-15 15:26:15 +02:00 |
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18d8d45cfc
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Match PT2 instead of rPT2
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2020-05-15 15:20:54 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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7aa00c1fc3
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Changed ncsu in ccecp
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2020-05-07 00:40:26 +02:00 |
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Kevin Gasperich
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3baf71974d
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separate d1 kpts
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2020-04-27 14:32:40 -05:00 |
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Kevin Gasperich
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735e4d591b
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testing get_d1
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2020-04-24 12:18:40 -05:00 |
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Kevin Gasperich
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882dd0f2b1
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selection d1 simplification
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2020-04-24 09:52:28 -05:00 |
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f382a275a7
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Improved selection dynamic weights
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2020-04-22 01:56:00 +02:00 |
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27369e5df8
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Commented ZMH_HWM
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2020-04-21 23:30:37 +02:00 |
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Kevin Gasperich
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29752ccb60
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ban excitations that don't conserve momentum
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2020-04-13 14:23:12 -05:00 |
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Kevin Gasperich
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0d50e067bd
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fixed incorrect function call
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2020-04-10 13:32:37 -05:00 |
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Kevin Gasperich
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b41e556b9d
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added provider for total ref bitmask energy (with nuc. repulsion)
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2020-04-07 14:28:32 -05:00 |
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f011ca845e
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fixed mo_coef_complex_kpts
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2020-04-07 09:25:16 -05:00 |
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a0e55498da
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Fixed never stopping FCI
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2020-04-06 00:03:59 +02:00 |
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Kevin Gasperich
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b2a928f022
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fixed complex dist davidson (zmq)
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2020-04-03 10:23:35 -05:00 |
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Kevin Gasperich
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9fa523fe66
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fixed kpts cipsi
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2020-03-26 11:30:15 -05:00 |
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Kevin Gasperich
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e638a640f0
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problem with 1rdm kpts
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2020-03-24 16:43:04 -05:00 |
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d9e2024554
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Cleaning in CIPSI
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2020-03-07 11:41:08 +01:00 |
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Kevin Gasperich
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bb8d52fc69
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cleanup
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2020-03-05 15:57:40 -06:00 |
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Kevin Gasperich
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d6fb0f63fe
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complex cleanup
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2020-03-04 18:20:03 -06:00 |
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Kevin Gasperich
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5b214ac3c1
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finished complex selection
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2020-03-04 18:00:54 -06:00 |
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Kevin Gasperich
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10fc3a6fc4
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working on complex selection
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2020-03-03 18:45:24 -06:00 |
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Kevin Gasperich
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299243e2ce
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working on complex cipsi
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2020-03-03 17:48:46 -06:00 |
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Kevin Gasperich
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17b9b423a9
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working on complex cipsi
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2020-02-27 18:46:22 -06:00 |
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4741f2f544
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Blanks at end of line
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2020-02-27 10:16:27 +01:00 |
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Kevin Gasperich
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20d5bcd9d5
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working on complex cipsi
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2020-02-26 17:01:41 -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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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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172e245543
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Fixed parallel selection with a huge nb of slaves
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2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-02 15:01:42 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
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Merge branch 'bugfix' into dev
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2019-11-19 19:02:53 +01:00 |
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9a149e4cfb
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Fixed selection weight on slaves
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2019-11-19 18:59:34 +01:00 |
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bca317a415
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Optimizations
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2019-11-19 00:07:21 +01:00 |
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08d197ebbb
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Optimizations
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2019-11-18 20:06:05 +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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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +01:00 |
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Emmanuel Giner LCT
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294cd677f1
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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