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cbf8c54d70
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Parallelization of Davidson
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2017-04-19 19:45:18 +02:00 |
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69a747fde0
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Tuned N_int
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2017-04-19 13:06:54 +02:00 |
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dc5e5f024d
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fixed Davidson
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2017-04-18 16:25:37 +02:00 |
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6b49eb5906
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Fixed Davidson
|
2017-04-18 15:27:26 +02:00 |
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|
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fd2f7f3447
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Changed defaults in Davidson
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2017-04-18 00:32:22 +02:00 |
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|
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3b2d23c745
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Fixed CSC
|
2017-04-18 00:18:59 +02:00 |
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a888564851
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CSC storage for singles alpha
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2017-04-18 00:17:16 +02:00 |
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9e454d267b
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CSC storage for singles alpha
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2017-04-18 00:02:01 +02:00 |
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fd882fc0c9
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Radix sort for negative numbers
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2017-04-17 22:59:12 +02:00 |
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dc2481c966
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Less memory in Davdison
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2017-04-17 03:58:02 +02:00 |
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30d529aeb2
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Less memory in Davdison
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2017-04-17 02:54:19 +02:00 |
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9d3d843bc7
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Debugged Davidson for large Ndet
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2017-04-16 01:28:35 +02:00 |
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fd6af192b2
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Davidson OK
|
2017-04-15 01:07:38 +02:00 |
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7a09448f62
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OpenMP davidson
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2017-04-14 18:11:02 +02:00 |
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923eec3c25
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OpenMP davidson
|
2017-04-14 16:49:08 +02:00 |
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3a824d5d0a
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New Davidson OK
|
2017-04-14 15:04:29 +02:00 |
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|
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2e65943c0b
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Bug corrected in selection tasks
|
2017-04-14 12:04:21 +02:00 |
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77f38a94a2
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working on davidson
|
2017-04-14 11:09:55 +02:00 |
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11aeaa91c7
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Removed integer*2
|
2017-04-12 19:50:56 +02:00 |
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1d6593a288
|
pedantic changes
|
2017-04-12 19:29:21 +02:00 |
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|
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7af4c3705b
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Fixed travis
|
2017-04-12 16:07:29 +02:00 |
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d89cbacca5
|
Compiles with gfortran
|
2017-04-12 15:05:48 +02:00 |
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93f750d38f
|
Fixed density matrix
|
2017-04-07 18:01:57 +02:00 |
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7c8506386f
|
Same spin OK
|
2017-04-02 16:42:32 +02:00 |
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f5903b960c
|
Debug in davidson
|
2017-04-01 00:14:09 +02:00 |
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d8b5cd06a6
|
Optimized get_spin_single_excitations
|
2017-03-30 15:26:29 +02:00 |
|
|
|
60164de0c0
|
Accelerated selection
|
2017-03-30 01:13:27 +02:00 |
|
|
|
2cd4a513dc
|
Accelerated Davidson MRCC
|
2017-03-23 15:41:27 +01:00 |
|
|
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05c88a79ba
|
MRCC optimizations
|
2017-03-23 15:13:11 +01:00 |
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|
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b4d6779d8c
|
Super fast density matrix
|
2017-03-13 12:38:22 +01:00 |
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7cb17e0a48
|
Super fast density matrix
|
2017-03-13 12:27:13 +01:00 |
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|
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7c8201a950
|
Added DDCI
|
2017-03-11 11:15:01 +01:00 |
|
|
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0aadde30a0
|
OMP atomic
|
2017-03-06 18:55:53 +01:00 |
|
|
|
9afc82c878
|
Less pressure on qp_run when ading tasks
|
2017-02-28 22:43:59 +01:00 |
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|
|
cc53cff932
|
Print nb occ patterns
|
2017-02-27 21:44:28 +01:00 |
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c390ee3266
|
Format in print
|
2017-02-13 00:04:03 +01:00 |
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|
|
9354d7f5f1
|
Fixed many bugs
|
2017-02-10 03:24:12 +01:00 |
|
|
|
67f8fc8e3e
|
Parallelized make_s2_eigenfunction
|
2017-02-09 20:32:00 +01:00 |
|
|
|
ca6672c250
|
Removed PUSH/PULL
|
2017-02-01 21:46:20 +01:00 |
|
|
|
097083db47
|
Repaired selection
|
2017-01-30 09:38:04 +01:00 |
|
Yann Garniron
|
9e11ebdc72
|
Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master
Conflicts:
plugins/Full_CI_ZMQ/selection_double.irp.f
src/Davidson/diagonalization_hs2.irp.f
|
2017-01-12 16:19:39 +01:00 |
|
|
|
3979677a82
|
MRSC2 no amplitudes
|
2017-01-11 15:04:00 +01:00 |
|
|
|
82772b96c7
|
MRCC_selected
|
2016-12-29 22:00:41 +01:00 |
|
|
|
3e37fcd12b
|
Wf analyzis
|
2016-12-19 13:27:16 +01:00 |
|
Anthony Scemama
|
2b1c8cd5d8
|
Merge pull request #46 from LCPQ/master
Merge LCPQ
|
2016-12-12 21:24:51 +01:00 |
|
|
|
3adf8cdcb7
|
Accelerated MRSC2
|
2016-11-30 21:20:36 +01:00 |
|
|
|
eb8f1757ab
|
Accelerated MRSC2
|
2016-11-30 20:57:24 +01:00 |
|
|
|
45183fdd8d
|
Fixed mrcc_selected
|
2016-11-29 17:54:10 +01:00 |
|
Thomas Applencourt
|
1b5166cecc
|
Merge pull request #176 from scemama/master
CAS_SD_ZMQ
|
2016-11-16 18:15:01 -06:00 |
|
|
|
5e1b077576
|
CAS_SD_ZMQ works with is_in_wavefunction
|
2016-11-14 17:41:30 +01:00 |
|
