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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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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
|
2016-09-18 00:33:19 +02:00 |
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cc947afc89
|
Corrected PT2 for MRCC
|
2016-09-17 23:33:06 +02:00 |
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bd9d322068
|
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
|
Corrected memory access in MRCC
|
2016-09-15 22:01:46 +02:00 |
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9ddb60fd2e
|
Removed diagonalize_s2
|
2016-09-15 16:11:34 +02:00 |
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76f4087227
|
Print S2 in MRCC
|
2016-09-15 14:31:34 +02:00 |
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df72e480ca
|
MRCC convergence
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2016-09-13 09:37:58 +02:00 |
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3ef5c490ef
|
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
|
Patched apply_hole for temporary recompilation
|
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
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
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5610a2f2c2
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Merge pull request #37 from garniron/fci_integral
Fci integral
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2016-09-09 19:38:31 +02:00 |
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5e7d914f4d
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Added -q to qp_set_frozen_core
|
2016-09-09 19:31:30 +02:00 |
|
Yann Garniron
|
e78f316936
|
changed phasemask representation
|
2016-09-08 17:34:56 +02:00 |
|
Yann Garniron
|
90b84581b0
|
enforced electron pair ban
|
2016-09-08 15:22:09 +02:00 |
|
Yann Garniron
|
741b5deaba
|
removed debug checks
|
2016-09-08 12:27:37 +02:00 |
|
Yann Garniron
|
2b35d4b863
|
working debug version
|
2016-09-08 10:12:28 +02:00 |
|
Yann Garniron
|
418c096af7
|
Full_CI was missing from Full_CI_ZMQ children modules
|
2016-09-06 09:19:54 +02:00 |
|
Yann Garniron
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497a6a0f29
|
removed prints
|
2016-09-05 17:18:01 +02:00 |
|
Yann Garniron
|
18084047e4
|
compiles - does not work
|
2016-09-05 17:16:09 +02:00 |
|
Yann Garniron
|
db3c8bb87b
|
init - not working
|
2016-09-01 14:43:13 +02:00 |
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732fa657f0
|
pseudo
|
2016-08-05 23:51:24 +02:00 |
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0119fd9396
|
Multi-state
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2016-08-05 23:42:54 +02:00 |
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807c7b8ce6
|
Lambda-free MRCC now works
|
2016-08-05 17:53:20 +02:00 |
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d89b82045c
|
Added S^2 to MRCC
|
2016-08-04 15:17:01 +02:00 |
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8b530a6db6
|
Added PT2 to FCI ZMQ
|
2016-08-04 15:15:14 +02:00 |
|
