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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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b75e7dd2c2
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Fixed bug of dimensions in davidson
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2016-10-07 12:22:43 +02:00 |
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Yann Garniron
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1b63438d68
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selection_slave does parallel davidson - unstable on fast iterations
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2016-10-07 09:57:14 +02:00 |
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f7a2710f5c
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Corrected bug in transposed collector
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2016-10-07 09:46:59 +02:00 |
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693604d338
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Improve parallel davidson
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2016-10-07 00:42:03 +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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311df93d20
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Corrected N_states N_states_diag i parallel davidson
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2016-10-06 14:35:43 +02:00 |
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e0e1b22a51
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
src/ZMQ/utils.irp.f
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2016-10-06 12:50:21 +02:00 |
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Yann Garniron
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c5ad63ac0f
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bad flag -O0 in ifort.cfg
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2016-10-06 11:07:39 +02:00 |
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Yann Garniron
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e2154fb892
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corrected ZMQ bug - removed stack array
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2016-10-06 10:54:40 +02:00 |
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Yann Garniron
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1afee06817
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a davidson task is a range of blocks
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2016-10-06 09:54:52 +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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e521ea9beb
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-10-05 09:09:16 +02:00 |
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Yann Garniron
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f46b9ebe87
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optimized davidson_process
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2016-10-04 15:29:53 +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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ebc1707235
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forgot to add davidson_slave
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2016-10-04 10:05:15 +02:00 |
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d8ac4af89d
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removed disconnect messages
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2016-10-04 10:02:07 +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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eaaf864f28
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incorrect nproc in davidson
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2016-10-03 14:48:43 +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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Yann Garniron
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521c37add9
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davidson_slave sparse output
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2016-10-03 14:02:26 +02:00 |
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Yann Garniron
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272482e8fa
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miniserver when needed - untested
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2016-10-03 10:42:47 +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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7ef1cf6e67
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Put ao_overlap back into ao_basis
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2016-10-02 23:04:20 +02:00 |
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7d320f213f
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Accelerated pseudo
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2016-10-01 18:04:25 +02:00 |
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ac7ae61016
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Removed debug in pseudo
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2016-10-01 17:24:08 +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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5ada238422
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S2 is selected by Davidson
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2016-09-30 21:38:01 +02:00 |
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Yann Garniron
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c431da3830
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hobo_server - unstable
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2016-09-30 18:33:46 +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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b21cfe99c8
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-30 15:35:10 +02:00 |
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41e69c56e5
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HF_bitmask in cas definition
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2016-09-30 15:34:59 +02:00 |
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Yann Garniron
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02b48aabce
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shared memory davidson
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2016-09-30 15:29:06 +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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7219dda33b
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Corrected S2 in davidson
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2016-09-29 22:34:53 +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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0b769ccf32
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EZFIO I/O for 1-e integrals
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2016-09-28 20:27:59 +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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99bfb591e1
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Forgot file
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2016-09-27 16:28:27 +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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9e5ec756b3
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Fixed Context finalization error in OCaml
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2016-09-27 10:31:08 +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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