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b49fd6280d
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Moved threshold_perturbation_pt2
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2016-11-10 14:24:54 +01:00 |
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225c1f607e
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Manu changes
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2016-11-04 17:34:05 +01:00 |
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a3e2292b8e
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Merge with Dr. Giner
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2016-11-02 21:46:12 +01:00 |
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Emmanuel Giner
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d13853691a
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conflicts minimized for merge
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2016-11-02 17:39:39 +01:00 |
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Emmanuel Giner
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05e641de97
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warning
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2016-11-02 16:11:13 +01:00 |
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Emmanuel Giner
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124d918021
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forgotten files
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2016-11-02 16:01:01 +01:00 |
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Emmanuel Giner
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82a29d5603
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no vvv integrals is ok
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2016-10-11 19:03:23 +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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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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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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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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Emmanuel Giner
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d5a76190ca
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Good Dyall Hamiltonian
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2016-09-07 14:49:52 +02:00 |
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Emmanuel Giner
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3f11982d10
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minor bug fixed in new mrpt2
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2016-08-26 20:06:43 +02:00 |
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Emmanuel Giner
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35e4e5fde3
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forgot the pt2_new.irp.f
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2016-08-26 18:01:41 +02:00 |
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Emmanuel Giner
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0075d01bd9
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New perturbation theory is working
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2016-08-26 18:00:49 +02:00 |
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67fd40626d
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Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
config/ifort.cfg
plugins/FOBOCI/H_apply_dressed_autonom.irp.f
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2016-05-13 10:25:50 +02:00 |
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27b7c34106
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MRCC+PT2
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2016-04-01 23:33:58 +02:00 |
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Emmanuel Giner
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f030c4b6fe
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Merged with LCPQ
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2016-03-14 16:12:25 +01:00 |
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Emmanuel Giner
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ac8e530372
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FOBO-SCF executable works
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2016-03-11 23:27:39 +01:00 |
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20a857c446
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Distributed PT2
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2016-02-19 00:20:28 +01:00 |
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3aaa879d8a
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Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
ocaml/qp_edit.ml
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2016-01-05 01:38:35 +01:00 |
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a38290cce4
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Deterministic selection
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2016-01-04 10:11:40 +01:00 |
|
Yann Garniron
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389ad54e50
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forgot some deallocates
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2016-01-03 10:14:43 +01:00 |
|
Yann Garniron
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aa6d4c23a5
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cleaning
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2016-01-03 10:07:03 +01:00 |
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e4b86d9e2b
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Fixed MP2 and MP2 wf
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2016-01-02 21:45:28 +01:00 |
|
Yann Garniron
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16135a7248
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reduced RAM requirement
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2016-01-01 11:47:17 +01:00 |
|
Yann Garniron
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d48ff4c00e
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removed merdge - buffer size = 8192
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2015-12-30 11:35:06 +01:00 |
|
Yann Garniron
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e207c1d51a
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subroutine merdge
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2015-12-18 16:19:09 +01:00 |
|
Yann Garniron
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0ffefd2f75
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microlist for is_connected_to
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2015-12-18 14:29:45 +01:00 |
|
Yann Garniron
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97bc25183f
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bug in idx_microlist
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2015-12-18 13:40:03 +01:00 |
|
Yann Garniron
|
3fd6e3c83b
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optimized
|
2015-12-18 12:07:49 +01:00 |
|
Yann Garniron
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9a515ed0b6
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better microlist
|
2015-12-17 22:06:57 +01:00 |
|
Yann Garniron
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424682a7a1
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apparently working microlist
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2015-12-16 16:41:22 +01:00 |
|
Yann Garniron
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786e2989d1
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init microlist
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2015-12-16 15:05:57 +01:00 |
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9c94916ad1
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Print error in configure for travis
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2015-12-11 15:09:19 +01:00 |
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53ba951186
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Added canonical orthogonalization and accelerated Tasks
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2015-12-09 18:53:38 +01:00 |
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e1e2a1d3e4
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Corrected bug for large PT2
|
2015-11-27 15:20:15 +01:00 |
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e8d5738b76
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Merge eos:/users/p0510/caffarel/quantum_package
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2015-11-25 18:08:40 +01:00 |
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afbdda0dab
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README
|
2015-11-25 03:05:49 +01:00 |
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8176291618
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Maybe repaired perturb_buffer_by_mono
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2015-11-24 18:32:52 +01:00 |
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3d7687e3c3
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Accelerated diagonal element calculations in PT2
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2015-11-24 17:01:09 +01:00 |
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6cf3dcca0b
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Extended template for pt2
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2015-11-24 11:40:49 +01:00 |
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2a5cb23fd9
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Added template for pt2_equations
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2015-11-24 11:16:14 +01:00 |
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26d02019ed
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Added MP2 wave function
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2015-11-20 13:03:15 +01:00 |
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ecbaf5bd39
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Changed i_H_psi to i_H_psi_minilist when minilist is used
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2015-11-20 09:26:45 +01:00 |
|
Yann Garniron
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806d7be98b
|
added is_connected_to
|
2015-11-19 21:20:43 +01:00 |
|
Yann Garniron
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8a67f8e7d9
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added create_minilist_find_previous
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2015-11-19 20:57:44 +01:00 |
|
Yann Garniron
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54ec552c14
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simple untested minilist for all perturbations
|
2015-11-19 17:18:08 +01:00 |
|
Yann Garniron
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132c74e60b
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minilist simple pour epstein 2x2
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2015-11-19 15:06:56 +01:00 |
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