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520bb45be8
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Accelerated selection
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2016-11-22 13:03:23 +01:00 |
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c2a7d25615
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FCI stops exactly at the required number of determinants
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2016-11-22 12:55:42 +01:00 |
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3407b6df85
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Resized array energy
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2016-11-16 21:28:10 +01:00 |
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6c452bb63a
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Fixed selection slave
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2016-11-16 15:18:24 +01:00 |
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ba04ee0170
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Added selection_cassd_slave
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2016-11-16 14:52:12 +01:00 |
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4ab7c939e9
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Better load balancing in fci and cassd
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2016-11-16 14:00:51 +01:00 |
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2b86f75527
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Fixed travis tests
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2016-11-14 19:56:54 +01:00 |
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9dcc0ba7d9
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Forgot file
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2016-11-14 17:55:33 +01:00 |
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8ef4332406
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Introduced CASSD ZMQ
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2016-11-14 15:50:28 +01:00 |
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b51cfbcfbe
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Forgot file
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2016-11-11 23:42:59 +01:00 |
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fe54cb2675
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Introduced PT2 energy denomitator provider
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2016-11-11 23:07:58 +01:00 |
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b0497c6594
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Updated FCI for S2 eig
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2016-11-10 14:42:41 +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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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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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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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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f3a46c55c1
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Fixed selection bug
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2016-10-11 22:44:51 +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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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
|
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
|
2016-10-08 21:42:43 +02:00 |
|
Yann Garniron
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874e6845f0
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updated selection_slave
|
2016-10-08 19:35:30 +02:00 |
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a10c1f144b
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Allow fci_zmq to select 0 determinants for PT2
|
2016-10-07 12:27:30 +02:00 |
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e7375d1b9a
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Increased task sizes
|
2016-10-06 16:39:34 +02:00 |
|
Yann Garniron
|
7cc21bc38d
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need to touch dav_size before filling dav_det for ifort
|
2016-10-05 11:27:35 +02:00 |
|
Yann Garniron
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32e578c261
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further microlisting splash_pq and spot_isinwf
|
2016-10-05 10:10:28 +02:00 |
|
Yann Garniron
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71c84f78f1
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cleaning + microlisted splash_pq
|
2016-10-04 15:08:13 +02:00 |
|
Yann Garniron
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b49085733a
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bug with fci_zmq with N_states > 1
|
2016-10-04 11:30:49 +02:00 |
|
Yann Garniron
|
77f34c67ad
|
some cleaning
|
2016-10-04 09:52:41 +02:00 |
|
Yann Garniron
|
74ffa71dc6
|
fci_zmq with N_states > 1
|
2016-10-03 14:30:13 +02:00 |
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c5501ef1f9
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Include S^2 inside davidson
|
2016-09-27 15:55:38 +02:00 |
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80805e7abc
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N_det_generators <= N_det_selectors
|
2016-09-27 09:28:34 +02:00 |
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72bff78dba
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Normalize in input of Davidson
|
2016-09-26 20:34:16 +02:00 |
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f75ce67a87
|
FIxed Davidson
|
2016-09-25 22:14:17 +02:00 |
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c8a5cf37cd
|
Working on davidson
|
2016-09-23 16:16:48 +02:00 |
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9c50e4de2e
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Optimized ninja
|
2016-09-23 10:01:26 +02:00 |
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1746a14717
|
Compiles with gfortran
|
2016-09-22 21:52:25 +02:00 |
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342927be90
|
Rewrote s2
|
2016-09-17 00:13:04 +02:00 |
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15157fa0c9
|
Merge branch 'develop' of github.com:scemama/quantum_package into develop
|
2016-09-09 19:38:45 +02:00 |
|
Anthony Scemama
|
5610a2f2c2
|
Merge pull request #37 from garniron/fci_integral
Fci integral
|
2016-09-09 19:38:31 +02:00 |
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|
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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
|
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 |
|
