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2d1f40cae7
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Better convergence of MRCC
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2016-11-08 23:03:11 +01:00 |
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7ac373c1b3
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Fixed make_s2_eigenfunction
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2016-11-08 11:07:17 +01:00 |
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ea36e3aa28
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Cleaned MRPT
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2016-11-04 22:31:55 +01:00 |
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ab7735e3f3
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Accelerated (7%) access to integrals in PT2
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2016-11-04 19:15:45 +01:00 |
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4aec6f2f00
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Gained 10% by merging selection files
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2016-11-04 18:39:36 +01:00 |
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e8e35c8215
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Corrected S2 bug in Davidson of MRCC
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2016-11-04 18:03:32 +01:00 |
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45f75131f6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-04 17:34:07 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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a5a34a02f1
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Fixed get_ao_bielec_integral
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2016-11-04 14:45:08 +01:00 |
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09ead73dc7
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Improvde Davdison in MRCC
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2016-11-04 00:57:37 +01:00 |
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a592143744
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Working on mrpt
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2016-11-03 12:05:19 +01:00 |
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7769ea536c
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-11-03 00:31:27 +01:00 |
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33e5b93866
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Corrected bug for excited stated MRCC
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2016-11-03 00:29:49 +01:00 |
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e17e530ce1
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Now compiles with gfortran
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2016-11-02 23:55:19 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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05e641de97
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warning
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2016-11-02 16:11:13 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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1a6caf66b5
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Corrected print bug for excited states:
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2016-11-02 12:12:36 +01:00 |
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1185d70be7
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Removed all ipc between Fortran and OCaml
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2016-10-18 23:45:44 +02:00 |
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360d38a41d
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Format error in loc_cele
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2016-10-18 23:10:04 +02:00 |
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43aa7a3de4
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-18 23:07:17 +02:00 |
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2f1c7c5ce9
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Small changes in MRCC
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2016-10-18 23:07:03 +02:00 |
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62e8d1a0ac
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The qp_run queue now pops from the back
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2016-10-18 13:38:45 +02:00 |
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Yann Garniron
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1f4cd4c318
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optimized calculation of inactive amplitudes
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2016-10-17 14:40:09 +02:00 |
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Yann Garniron
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b780a6540a
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bugs in mrcepa0_general and mrcc_utils
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2016-10-14 12:40:29 +02:00 |
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Emmanuel Giner
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bd91472407
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selected integrals is ok
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2016-10-12 21:29:15 +02:00 |
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7906976c5a
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Fixed IRP bug
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2016-10-11 23:00:31 +02:00 |
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b4827421ee
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-11 22:46:40 +02:00 |
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fa3ffdd696
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Comments in SVD of MRCC
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2016-10-11 22:46:12 +02:00 |
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f3a46c55c1
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Fixed selection bug
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2016-10-11 22:44:51 +02:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +02:00 |
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9fe84ab137
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Add read_wf to overwrite_with_cas
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2016-10-11 09:44:28 +02:00 |
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764a46230f
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Merge
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2016-10-10 17:02:26 +02:00 |
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f11fe50ab6
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Merge
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2016-10-10 16:42:36 +02:00 |
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cde6fd07e3
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merged
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2016-10-10 16:03:56 +02:00 |
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c24c13a876
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Fixed openmp private/public bug in MRCC
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2016-10-10 14:48:49 +02:00 |
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de4cf9e3e1
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Removed OpenMP in davidson
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2016-10-09 00:11:50 +02:00 |
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256e2e6eae
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Merge branch 'master' of github.com:scemama/quantum_package
Conflicts:
plugins/Full_CI_ZMQ/selection_slave.irp.f
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2016-10-08 21:48:30 +02:00 |
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bd9a93abc9
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Selection only or selection+davidson helper
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2016-10-08 21:44:47 +02:00 |
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12407798c9
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Merge branch 'garniron-master': Davidson OpenMP
Conflicts:
src/Davidson/davidson_parallel.irp.f
src/Davidson/u0Hu0.irp.f
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2016-10-08 21:42:43 +02:00 |
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Yann Garniron
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874e6845f0
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updated selection_slave
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2016-10-08 19:35:30 +02:00 |
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fc90d61d5e
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Fixed H_u_0_nstates N_st /= N_states_diag
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2016-10-07 19:51:08 +02:00 |
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2b5c93a58a
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Fixed tests
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2016-10-07 19:45:25 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
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2016-10-07 12:27:30 +02:00 |
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1de02c46e6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 17:39:23 +02:00 |
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8c8a571399
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Corrected bug in pseudo
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2016-10-06 17:39:15 +02:00 |
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c2ccbad730
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Repaired broken tests
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2016-10-06 17:00:20 +02:00 |
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e7375d1b9a
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Increased task sizes
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2016-10-06 16:39:34 +02:00 |
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16972acba6
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-06 00:36:17 +02:00 |
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