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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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c8a5cf37cd
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Working on davidson
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2016-09-23 16:16:48 +02:00 |
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18ff53e063
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Improved diagonalization
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2016-09-23 14:23:03 +02:00 |
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9c50e4de2e
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Optimized ninja
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2016-09-23 10:01:26 +02:00 |
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0112cf20f3
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automatic make -C ocaml
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2016-09-23 09:38:20 +02:00 |
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1746a14717
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Compiles with gfortran
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2016-09-22 21:52:25 +02:00 |
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81bd99493b
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Merge branch 'master' of github.com:scemama/quantum_package
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2016-09-22 12:19:56 +02:00 |
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8a87b924f9
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Merge branch 'LCPQ-master'
Conflicts:
src/Integrals_Monoelec/pot_mo_ints.irp.f
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2016-09-22 12:19:43 +02:00 |
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dd60cda0ee
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--amend
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2016-09-22 12:15:20 +02:00 |
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d171e34a38
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Save Mono integrals to disk
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2016-09-22 11:28:27 +02:00 |
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98059e87f5
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Extracting davidson from slater rules
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2016-09-20 17:29:02 +02:00 |
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7c2ed4214e
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Corrected S2 for MRCC
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2016-09-18 00:33:19 +02:00 |
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cc947afc89
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Corrected PT2 for MRCC
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2016-09-17 23:33:06 +02:00 |
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bd9d322068
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Accelerated Davidson in MRCC
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2016-09-17 01:54:44 +02:00 |
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342927be90
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Rewrote s2
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2016-09-17 00:13:04 +02:00 |
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77b5e99687
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Corrected memory access in MRCC
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2016-09-15 22:01:46 +02:00 |
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9ddb60fd2e
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Removed diagonalize_s2
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2016-09-15 16:11:34 +02:00 |
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76f4087227
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Print S2 in MRCC
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2016-09-15 14:31:34 +02:00 |
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df72e480ca
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MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
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Merge branch 'develop'
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2016-09-11 22:46:16 +02:00 |
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c7d339bb10
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PT2 OK
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2016-09-11 22:45:40 +02:00 |
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fac640e39c
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Patched apply_hole for temporary recompilation
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2016-09-11 22:42:05 +02:00 |
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15157fa0c9
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Merge branch 'develop' of github.com:scemama/quantum_package into develop
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2016-09-09 19:38:45 +02:00 |
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