Kevin Gasperich
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e028e0dd11
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resolved merge conflicts
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2020-09-01 11:43:27 -05:00 |
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7b6c0e13eb
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Changed normalization in PT2
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2020-09-01 01:08:03 +02:00 |
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13abddef2d
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Orthogonalized PT2
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2020-08-31 23:31:10 +02:00 |
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02a2695827
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Removed norm2
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2020-08-31 22:39:40 +02:00 |
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47e7e8869a
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Initialize message in zmq_en_parallel
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2020-08-31 15:28:30 +02:00 |
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5cb15587a2
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Fix bug in zmq_pull
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2020-08-31 15:14:58 +02:00 |
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6141ebd5b8
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Merge branch 'dev' into features_pt2
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2020-08-31 11:37:21 +02:00 |
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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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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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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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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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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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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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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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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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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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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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Kevin Gasperich
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c8f7f7b037
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complex print_hamiltonian
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2020-07-10 14:07:53 -05:00 |
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Kevin Gasperich
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46fcc0116f
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complex diagonalize_h
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2020-07-10 14:07:30 -05:00 |
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Kevin Gasperich
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4349e13c93
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minor change in handling of calls to diagonalize_ci
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2020-07-10 14:06:39 -05:00 |
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Kevin Gasperich
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14c6eaeb74
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fix kpt range and remove printing in cisd
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2020-07-06 16:10:44 -05:00 |
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Kevin Gasperich
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2e2c403b16
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starting cisd complex
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2020-07-02 15:02:22 -05:00 |
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Kevin Gasperich
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9e0e696e69
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cis kpts fix
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2020-07-02 12:12:29 -05:00 |
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Kevin Gasperich
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f71086571b
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CIS kpts
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2020-07-02 10:48:20 -05:00 |
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Kevin Gasperich
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5d0a54d30b
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separate CIS for kpts
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2020-07-02 10:46:52 -05:00 |
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Kevin Gasperich
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d2dc64c422
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complex cis and cisd
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2020-07-01 13:20:35 -05:00 |
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Kevin Gasperich
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10bcd38c45
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complex print_energy
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2020-07-01 13:07:09 -05:00 |
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Kevin Gasperich
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6a4659bc10
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placeholder to prevent warning about out values not assigned
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2020-07-01 13:06:24 -05:00 |
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Emmanuel Giner
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2a4497d067
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added all the angular integration grid
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2020-06-27 13:31:29 +02:00 |
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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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