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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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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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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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2a53df423f
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Added qp_create_guess
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2016-10-06 00:36:05 +02:00 |
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Anthony Scemama
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05440a60b7
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Merge pull request #39 from garniron/master
Parallel Davidson
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2016-10-05 19:30:14 +02:00 |
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Yann Garniron
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7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
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2016-10-05 11:27:35 +02:00 |
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Yann Garniron
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32e578c261
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further microlisting splash_pq and spot_isinwf
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2016-10-05 10:10:28 +02:00 |
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Yann Garniron
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71c84f78f1
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cleaning + microlisted splash_pq
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2016-10-04 15:08:13 +02:00 |
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Yann Garniron
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b49085733a
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bug with fci_zmq with N_states > 1
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2016-10-04 11:30:49 +02:00 |
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Yann Garniron
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77f34c67ad
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some cleaning
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2016-10-04 09:52:41 +02:00 |
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Yann Garniron
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74ffa71dc6
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fci_zmq with N_states > 1
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2016-10-03 14:30:13 +02:00 |
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2a0a5f8b6f
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Fixed assert:BANDON
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2016-10-02 23:12:17 +02:00 |
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35509fb65f
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Added S2 davidson to MRCC
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2016-09-30 22:29:22 +02:00 |
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53306453c2
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Corrected bugs in CASSD
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2016-09-30 16:41:51 +02:00 |
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cbdc8f68d7
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Corrected diagonalize_CI
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2016-09-30 15:12:17 +02:00 |
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e3114aa566
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Added dummy selection
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2016-09-28 21:14:35 +02:00 |
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bca504aebd
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Minor changes
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2016-09-28 00:20:26 +02:00 |
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c5501ef1f9
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Include S^2 inside davidson
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2016-09-27 15:55:38 +02:00 |
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669e5cbd6f
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Put fast davidson in mrcc
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2016-09-27 10:10:39 +02:00 |
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80805e7abc
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N_det_generators <= N_det_selectors
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2016-09-27 09:28:34 +02:00 |
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72bff78dba
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Normalize in input of Davidson
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2016-09-26 20:34:16 +02:00 |
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f75ce67a87
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FIxed Davidson
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2016-09-25 22:14:17 +02:00 |
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7f60089223
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Davidson is broken because N_states < N_states_diag
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2016-09-24 02:21:27 +02:00 |
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