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6553b53d1d
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Restore Davidson task size
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2021-01-24 11:30:49 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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9ea755c757
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Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
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2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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362dd42ddc
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Increased task size in Davidson
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2021-01-20 13:17:35 +01:00 |
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de43df3173
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Save wf after selection
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2021-01-20 12:35:15 +01:00 |
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Emmanuel Giner
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f630a0aa4f
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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-01-19 19:04:09 +01:00 |
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bpradines
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acd9192aa4
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fixed bug in weird dependence of mu(r)
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2021-01-19 19:01:52 +01:00 |
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ec9b50373a
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RELEASE_NOTES
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2021-01-19 18:29:27 +01:00 |
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8059bf2745
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Added save_wf_after_selection keyword
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2021-01-19 18:28:00 +01:00 |
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6a10d02c19
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Singly excited cfg
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2021-01-15 00:07:59 +01:00 |
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23f3850904
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Added do_single_excitation_cfg, single-exc wrt cfg
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2021-01-14 23:30:13 +01:00 |
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bac477cf39
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Added debug_cfg
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2021-01-14 23:28:37 +01:00 |
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07ceaa4eae
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Merge branch 'dev' into csf
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2021-01-14 22:50:58 +01:00 |
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bpradines
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e5da77577f
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removed stupid dependency on the AO integrals in basis_correction
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2021-01-14 11:05:03 +01:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
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Emmanuel Giner
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7874e4f037
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removed useless arrays for two_rdm
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2021-01-07 14:24:44 +01:00 |
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Emmanuel Giner
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970f846a4d
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changed the read/write two_rdm
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2021-01-07 14:20:11 +01:00 |
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8953f052b4
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Accelerate H Psi when c_i=0
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2021-01-04 22:15:46 +01:00 |
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Emmanuel Giner
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5b8580fe2d
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some cleaning
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2021-01-02 15:40:03 +01:00 |
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6377f4df63
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Merge branch 'dev' into csf
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2020-12-29 01:37:48 +01:00 |
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Travis
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b4fce4c594
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Fixed gmp
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2020-12-29 01:27:40 +01:00 |
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db8c0a33c5
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Merge branch 'dev' into csf
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2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
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Moved selection_weight
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2020-12-23 02:46:27 +01:00 |
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ebafb1b968
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Fixing shiftedbk
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2020-12-23 02:46:16 +01:00 |
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aeed0f7f3b
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Fixed svd
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2020-12-23 02:46:01 +01:00 |
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a97ca302c7
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Fixed svd
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2020-12-23 02:45:20 +01:00 |
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ffc909eb09
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Fixing shiftedbk
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2020-12-23 02:45:08 +01:00 |
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fa2102c8d7
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Moved selection_weight
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2020-12-23 02:44:28 +01:00 |
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239ba03231
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Fixed multi-state exc_max
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2020-12-22 01:36:04 +01:00 |
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a982b0d196
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Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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61a9c8d29f
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Minor changes
|
2020-12-16 11:05:55 +01:00 |
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f3078ed2e2
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Put back org file instead of tex
|
2020-12-16 11:04:48 +01:00 |
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605bb6440d
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Merge pull request #144 from QuantumPackage/v1j4y-patch-1
Typos corrected.
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2020-12-16 11:01:05 +01:00 |
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vijay
|
721f3d668a
|
Typos corrected.
|
2020-12-16 09:00:19 +01:00 |
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e614511261
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Sort CFG by seniority
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2020-12-16 01:50:02 +01:00 |
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b3e9c49514
|
Added RELEASE_NOTES.org
|
2020-12-15 23:52:17 +01:00 |
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46767a43a3
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Added AUTHORS file
|
2020-12-15 23:51:55 +01:00 |
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075933e823
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Moved notes into Notes_CSF
|
2020-12-15 23:47:27 +01:00 |
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c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
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a8cc64721c
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cleaned gitignore
|
2020-12-15 22:24:08 +01:00 |
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f3d7120abd
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Merge branch 'dev' into csf
|
2020-12-15 22:19:49 +01:00 |
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623d131438
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Reset correct version of irpf90
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2020-12-15 22:18:37 +01:00 |
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1da715d8f2
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Faster compilation
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2020-12-15 18:40:37 +01:00 |
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c56ed07587
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PDF for Vijay
|
2020-12-14 14:10:03 +01:00 |
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ddb4887cd2
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
|
2020-12-14 14:09:31 +01:00 |
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vijay
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8b6865093d
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Added the part on sigma-vector (#143)
|
2020-12-14 09:24:08 +01:00 |
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