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92d7bbd57e
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Fixed PT2 stoch: fragments broken
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2017-02-10 00:50:37 +01:00 |
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67f8fc8e3e
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Parallelized make_s2_eigenfunction
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2017-02-09 20:32:00 +01:00 |
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3b935080b4
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Dummy read in integrals when restart
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2017-02-08 20:58:18 +01:00 |
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9a7db910d9
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Fixed distributed Davidson
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2017-02-08 20:54:15 +01:00 |
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ca6672c250
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Removed PUSH/PULL
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2017-02-01 21:46:20 +01:00 |
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848fda1836
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Fixed n_core
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2017-02-01 14:15:18 +01:00 |
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f56246b456
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Merge branch 'master' of github.com:scemama/quantum_package
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2017-02-01 11:29:38 +01:00 |
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aac30f9b66
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Removed PUSH/PULL
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2017-02-01 11:29:17 +01:00 |
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edc3cde211
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Corrected bug in PT2
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2017-01-31 21:52:31 +01:00 |
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cdd59910ff
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Corrected for use with new irpf90
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2017-01-31 21:48:47 +01:00 |
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097083db47
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Repaired selection
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2017-01-30 09:38:04 +01:00 |
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9ef173e058
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Amazing new things
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2017-01-18 16:06:23 +01:00 |
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89154c665a
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Merge branch 'garniron-master' into develop
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2017-01-13 13:20:26 +01:00 |
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4b6d2f0d03
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Added more elements to print_mo
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2017-01-13 13:15:51 +01:00 |
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Yann Garniron
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9e11ebdc72
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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
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2017-01-12 16:19:39 +01:00 |
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3979677a82
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MRSC2 no amplitudes
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2017-01-11 15:04:00 +01:00 |
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bbe9024304
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Forgot file
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2016-12-29 22:01:09 +01:00 |
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82772b96c7
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MRCC_selected
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2016-12-29 22:00:41 +01:00 |
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0653c435cd
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Travis
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2016-12-19 14:24:43 +01:00 |
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f7943d74f7
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-12-19 13:27:54 +01:00 |
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3e37fcd12b
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Wf analyzis
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2016-12-19 13:27:16 +01:00 |
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bbc6065f25
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Improved parallelism in davidson
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2016-12-15 12:10:43 +01:00 |
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c911db7f8e
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Accelerated u0_h_u0
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2016-12-13 12:40:12 +01:00 |
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683189855a
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De-symmetrized u0_H_u0
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2016-12-13 12:29:48 +01:00 |
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348032f200
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Solved MRPT_Utils problem
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2016-12-12 21:26:01 +01:00 |
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Anthony Scemama
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2b1c8cd5d8
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Merge pull request #46 from LCPQ/master
Merge LCPQ
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2016-12-12 21:24:51 +01:00 |
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c07b0381b7
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Acceleration of Davidson for Nint>1
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2016-12-06 11:31:15 +01:00 |
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cc66ed86db
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Minor changes
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2016-12-03 18:58:07 +01:00 |
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07b48ef2f7
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Updated install scripts
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2016-12-02 12:04:38 +01:00 |
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f9fce87440
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Removed radomization
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2016-11-30 22:49:03 +01:00 |
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3adf8cdcb7
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Accelerated MRSC2
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2016-11-30 21:20:36 +01:00 |
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eb8f1757ab
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Accelerated MRSC2
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2016-11-30 20:57:24 +01:00 |
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e9b7135b83
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Fixed: Bug in Davdison and Davidson_MRCC
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2016-11-30 20:09:50 +01:00 |
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bc1e564f17
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Fixed Travis
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2016-11-30 18:07:14 +01:00 |
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3ac00cc410
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Merge branch 'master' into develop
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2016-11-30 17:05:08 +01:00 |
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d00c312361
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Moved MRPT_Utils
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2016-11-30 17:02:28 +01:00 |
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45183fdd8d
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Fixed mrcc_selected
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2016-11-29 17:54:10 +01:00 |
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3aa10822b5
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protect itermax
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2016-11-23 22:27:10 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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c11dfed16b
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Improved convergence of multi-state
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2016-11-21 21:42:28 +01:00 |
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ae7e9361b9
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Improved convergence of multi-state
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2016-11-21 21:25:38 +01:00 |
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fe11f2bace
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Improved state following
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2016-11-19 00:39:02 +01:00 |
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9a06b970de
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State following OK
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2016-11-18 22:22:46 +01:00 |
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1446bf9ace
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Cleaned Davidson
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2016-11-18 22:08:08 +01:00 |
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5e3201cea9
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Removed spin contaminants of Davidson
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2016-11-18 15:06:33 +01:00 |
|
Thomas Applencourt
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2376fc2f2d
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Create a main for MRPT_Utils
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2016-11-17 10:38:58 -06:00 |
|
Thomas Applencourt
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1b5166cecc
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Merge pull request #176 from scemama/master
CAS_SD_ZMQ
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2016-11-16 18:15:01 -06:00 |
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816abadda8
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Bug in random number
|
2016-11-16 22:08:43 +01:00 |
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9e88e7f0de
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Put davdison_sze_max in EZFIO
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2016-11-16 13:43:59 +01:00 |
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3c230b42fe
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Introduced davidson_diag_hjj_sjj_mmap
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2016-11-16 10:17:37 +01:00 |
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508670f693
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Corrected bug in multi-state MRCC
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2016-11-15 18:39:44 +01:00 |
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5e1b077576
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CAS_SD_ZMQ works with is_in_wavefunction
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2016-11-14 17:41:30 +01:00 |
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7f89938ff2
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Merge branch 'feature/cassd' into develop
|
2016-11-14 15:51:09 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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23e5036718
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Better parallelization of Davidson
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2016-11-14 13:33:36 +01:00 |
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b97ca19a8c
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Made MRPT_Utils a core module
|
2016-11-11 23:12:48 +01:00 |
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fe54cb2675
|
Introduced PT2 energy denomitator provider
|
2016-11-11 23:07:58 +01:00 |
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5c56e066fc
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MRCC eigenfunction of S2
|
2016-11-09 22:00:44 +01:00 |
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2a2e099bca
|
Cleaned MRCC
|
2016-11-09 15:50:51 +01:00 |
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9bfe41aa87
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-08 17:04:26 +01:00 |
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6ec786418a
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Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-08 17:04:12 +01:00 |
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a1a2d88826
|
Removed ZMQ parallelization in Davidson
|
2016-11-08 16:59:29 +01:00 |
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ee4e3eaa8e
|
Fixed make_s2_eigenfunction
|
2016-11-08 12:46:47 +01:00 |
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8649425188
|
Fixed make_s2_eigenfunction
|
2016-11-08 12:05:07 +01:00 |
|
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7ac373c1b3
|
Fixed make_s2_eigenfunction
|
2016-11-08 11:07:17 +01:00 |
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af2780860e
|
Removed s2_eig -> Bug
|
2016-11-04 23:44:14 +01:00 |
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4cd2976678
|
Fixed bug in occ_pattern
|
2016-11-04 23:17:38 +01:00 |
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6f075d8c37
|
Repaired map_integrals
|
2016-11-04 18:08:20 +01:00 |
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e8e35c8215
|
Corrected S2 bug in Davidson of MRCC
|
2016-11-04 18:03:32 +01:00 |
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45f75131f6
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-11-04 17:34:07 +01:00 |
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225c1f607e
|
Manu changes
|
2016-11-04 17:34:05 +01:00 |
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6cea98112e
|
Corrected bug with S2 in davidson
|
2016-11-04 17:31:39 +01:00 |
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a5a34a02f1
|
Fixed get_ao_bielec_integral
|
2016-11-04 14:45:08 +01:00 |
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a3e2292b8e
|
Merge with Dr. Giner
|
2016-11-02 21:46:12 +01:00 |
|
Emmanuel Giner
|
d13853691a
|
conflicts minimized for merge
|
2016-11-02 17:39:39 +01:00 |
|
Emmanuel Giner
|
124d918021
|
forgotten files
|
2016-11-02 16:01:01 +01:00 |
|
|
|
1a6caf66b5
|
Corrected print bug for excited states:
|
2016-11-02 12:12:36 +01:00 |
|
TApplencourt
|
25b360a409
|
Update documetation...
|
2016-11-01 17:07:55 -05:00 |
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203876a0d6
|
Removed useless unbind
|
2016-10-31 19:44:30 +01:00 |
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3946c710fe
|
Accelerated mono-excitations (mipi miip)
|
2016-10-28 22:37:05 +02:00 |
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|
156a3f551b
|
Accelerated integral access
|
2016-10-28 22:06:25 +02:00 |
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|
08ac74cc2d
|
Fixed binding bug
|
2016-10-28 18:18:46 +02:00 |
|
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|
afc4111e24
|
Fixed "Unable to bind socket"
|
2016-10-28 17:40:36 +02:00 |
|
|
|
8802d98849
|
wrong dimensions in s2_out
|
2016-10-27 13:49:29 +02:00 |
|
Yann Garniron
|
5b5e45e1ca
|
Ndet sized arrays on stack in slater_rules
|
2016-10-26 14:56:37 +02:00 |
|
Yann Garniron
|
6df982f2d0
|
wrongly dimensioned s2_out in davidson_diag_hs2
|
2016-10-26 12:28:41 +02:00 |
|
|
|
4b525172bc
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 23:49:31 +02:00 |
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1185d70be7
|
Removed all ipc between Fortran and OCaml
|
2016-10-18 23:45:44 +02:00 |
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32f9b1a773
|
Merge branch 'master' of github.com:scemama/quantum_package
|
2016-10-18 22:50:43 +02:00 |
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|
4119577ae8
|
Minor changes
|
2016-10-18 22:20:46 +02:00 |
|
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|
1fe1750f90
|
Removed residual in Davdison
|
2016-10-18 21:36:45 +02:00 |
|
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|
973065319c
|
Introduced QR in Davidson
|
2016-10-18 19:29:50 +02:00 |
|
|
|
62e8d1a0ac
|
The qp_run queue now pops from the back
|
2016-10-18 13:38:45 +02:00 |
|
Emmanuel Giner
|
bd91472407
|
selected integrals is ok
|
2016-10-12 21:29:15 +02:00 |
|
|
|
5f83602578
|
Introduced IPC for qp_run and sub sockets
|
2016-10-12 12:09:33 +02:00 |
|
|
|
e356e97e16
|
Introduced qp_run -slave
|
2016-10-12 11:26:21 +02:00 |
|
|
|
c3a6b5ba6b
|
Avoid extra calculation of S2
|
2016-10-11 23:42:05 +02:00 |
|
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|
7fcb4008de
|
Improved parallel davidson
|
2016-10-11 22:45:40 +02:00 |
|
|
|
f3a46c55c1
|
Fixed selection bug
|
2016-10-11 22:44:51 +02:00 |
|
Emmanuel Giner
|
82a29d5603
|
no vvv integrals is ok
|
2016-10-11 19:03:23 +02:00 |
|
