Kevin Gasperich
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1dc9c3ed0b
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complex orthonormalize mos
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2020-01-28 16:44:16 -06:00 |
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Kevin Gasperich
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92c2a3961e
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mo ints ezfio
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2020-01-28 16:41:22 -06:00 |
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Kevin Gasperich
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648e157db9
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added complex mo_one_e_ints; maybe should be structured differently?
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2020-01-28 16:37:30 -06:00 |
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Kevin Gasperich
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25d041379b
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complex cleanup
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2020-01-28 15:43:40 -06:00 |
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Kevin Gasperich
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73f24c3130
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complex mo overlap
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2020-01-28 15:40:00 -06:00 |
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Kevin Gasperich
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79b75a11f7
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more work on complex mos; created separate file for complex mos
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2020-01-28 15:39:25 -06:00 |
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Kevin Gasperich
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b950e40df4
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added complex scf density matrix
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2020-01-28 11:46:54 -06:00 |
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Kevin Gasperich
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2a386ffa41
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working on complex HF
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2020-01-27 17:20:50 -06:00 |
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Kevin Gasperich
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b60262b062
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added complex ao_ortho_canonical
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2020-01-27 16:30:28 -06:00 |
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c22daadf40
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Moving to Python3.
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2020-01-27 22:30:01 +01:00 |
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Kevin Gasperich
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99d6826b89
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added mo utils for periodic
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2020-01-27 15:29:25 -06:00 |
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Kevin Gasperich
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394b6ce404
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fixed problem with truncated mo_coef_imag save
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2020-01-27 13:38:29 -06:00 |
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Kevin Gasperich
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5eb1c17614
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added provider for complex mos; working on saving complex mos
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2020-01-27 13:36:13 -06:00 |
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Kevin Gasperich
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a67497fba8
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added NEED and readme for utils_periodic
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2020-01-27 06:18:54 -06:00 |
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Kevin Gasperich
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7dfc072150
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working on complex hf
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2020-01-24 08:50:15 -06:00 |
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Kevin Gasperich
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c050f2859e
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minor change in complex huckel
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2020-01-24 07:58:06 -06:00 |
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Kevin Gasperich
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3b63d807fc
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added complex huckel
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2020-01-24 07:57:38 -06:00 |
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Kevin Gasperich
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bcc23bf47f
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finished complex mapping, starting comples hartree fock
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2020-01-24 07:42:37 -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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Kevin Gasperich
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949ff3ce3a
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added periodic ao bielec map
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2020-01-13 11:01:10 -06:00 |
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514b3172fc
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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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e53361ed97
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Merge branch 'master' into features_periodic
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2020-01-13 13:58:09 +01:00 |
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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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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
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694df1d649
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Fixed sexplib version in configure
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2020-01-07 11:02:11 +01:00 |
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b9e30a96ac
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Merge branch 'master' into bugfix
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2020-01-07 11:01:44 +01:00 |
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39be892bfe
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Fixed sexplib version in configure
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2020-01-07 09:25:00 +01:00 |
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66967702d7
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Merge branch 'master' into bugfix
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2020-01-07 09:24:27 +01:00 |
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197b1b8af7
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Updated papers
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2020-01-06 09:40:35 +01:00 |
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c2a6c99c4c
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Merge branch 'master' into biblio
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2020-01-06 09:32:54 +01:00 |
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Anouar Benali
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aded338cc5
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Fix for save_for_qmcpack (#72)
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2020-01-02 13:17:17 -06:00 |
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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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a459a4ff45
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-10 14:57:31 +01:00 |
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b9800fb00f
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Added AMD Rome config file
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2019-12-10 14:57:01 +01:00 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -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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ff209ff451
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Fixed OCaml
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2019-12-02 23:53:10 +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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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
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Added ao_one_e_ints_periodic
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2019-12-02 16:20:11 +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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4dde03bf38
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Allow negative charges in qp_create_ezfio
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2019-11-26 14:27:48 +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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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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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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98857368ee
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Merge pull request #71 from QuantumPackage/bugfix
Fixed selection weight on slaves
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2019-11-19 20:54:03 +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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