LCPQ
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quantum_package
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105 Commits

Author SHA1 Message Date
Anthony Scemama 87109fb96b Fixed EZFIO 2019-02-05 21:59:26 +01:00
Anthony Scemama b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
Anthony Scemama ff8fcfa42b qdpt test 2017-11-28 17:11:44 +01:00
Anthony Scemama 12295ce7c0 Removed aligns 2017-11-27 10:58:32 +01:00
Emmanuel Giner b447da300e Modifs Manus 2017-10-27 12:20:00 +02:00
Anthony Scemama 17dd70e86d Cleaning 2017-06-26 18:27:52 +02:00
Anthony Scemama 0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
Anthony Scemama 963097e5d6 Merge 2017-04-21 23:33:35 +02:00
Anthony Scemama 6fc08e610d Forgot file 2017-04-21 23:18:09 +02:00
Anthony Scemama 23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +02:00
Anthony Scemama 4dd50301f1 Merge Anouar (#53) 
* Fix THE QMCPACK Determinant print

* Add correlation_energy_ratio_max as an exit criterion

* Fix Print

* Fix ENDIF

*  Fix comment
 2017-04-21 22:34:25 +02:00
Anouar Benali ae141f6634 Fix comment 2017-04-21 12:24:56 -05:00
Anouar Benali b79ff2ee6b Add correlation_energy_ratio_max as an exit criterion 2017-04-21 10:16:20 -05:00
Anthony Scemama 98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +02:00
Emmanuel Giner f188250b24 merged files 2017-03-20 16:34:57 +01:00
Emmanuel Giner 38ccfc0cf1 Trying do really fo sin free multiple excitations 2016-11-28 14:51:12 +01:00
Thomas Applencourt 1b5166cecc Merge pull request #176 from scemama/master 
CAS_SD_ZMQ
 2016-11-16 18:15:01 -06:00
Anthony Scemama b49fd6280d Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
Anthony Scemama 225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner 05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner 124d918021 forgotten files 2016-11-02 16:01:01 +01:00
TApplencourt 25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
Emmanuel Giner 82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
Anthony Scemama e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
Anthony Scemama 72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Anthony Scemama 8a87b924f9 Merge branch 'LCPQ-master' 
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
 2016-09-22 12:19:43 +02:00
Anthony Scemama dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
Anthony Scemama 98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner 3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner 35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner 0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +02:00
Anthony Scemama 67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package 
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
 2016-05-13 10:25:50 +02:00
Anthony Scemama 27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Emmanuel Giner f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Anthony Scemama 3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist 
Conflicts:
	ocaml/qp_edit.ml
 2016-01-05 01:38:35 +01:00
Anthony Scemama a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00
Yann Garniron 389ad54e50 forgot some deallocates 2016-01-03 10:14:43 +01:00
Yann Garniron aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
Anthony Scemama e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
Yann Garniron 16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron e207c1d51a subroutine merdge 2015-12-18 16:19:09 +01:00
Yann Garniron 0ffefd2f75 microlist for is_connected_to 2015-12-18 14:29:45 +01:00
Yann Garniron 97bc25183f bug in idx_microlist 2015-12-18 13:40:03 +01:00