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Commit Graph

120 Commits

Author SHA1 Message Date
9aee7fab76 Added FCI tests 2019-01-07 16:16:56 +01:00
f88bbbf11a Documentation 2019-01-07 00:39:54 +01:00
c297dbef83 qp_test can run only one test 2019-01-04 03:21:42 +01:00
a7afb7fff0 Fixed a few tests 2018-12-28 18:18:48 +01:00
b5402e5c15 Z-matrix tests 2018-12-28 18:11:49 +01:00
3974f18dcd Added many test files 2018-12-28 16:09:36 +01:00
Emmanuel Giner
6e0a411d6b added ROHF_b2.gms.out 2018-12-28 15:08:07 +01:00
a058a35204 Fixed tests 2018-12-25 18:19:06 +01:00
e4b1f333dc Updated tests 2018-12-25 10:55:40 +01:00
8b959ec696 Moved bats files and added qp_test. Need to change travis 2018-12-21 16:34:04 +01:00
a4344fc41f Removed threshold_selectors 2018-12-19 16:03:21 +01:00
1e2255ac88 Fixed tests 2018-12-19 14:33:42 +01:00
4b21b8cd0e Fixed tests 2018-12-18 17:30:16 +01:00
34ba5d4fd4 Fixed Segfault 2018-12-01 00:55:39 +01:00
e16c015b4b Fixed tests 2018-11-29 00:13:31 +01:00
Anthony Scemama
8f89e3d239
Nocurl (#75)
* Documentation

* Improved qp_set_frozen_core

* Changed all ishft

* New install script OK

* Variable level shift in HF
2018-11-20 11:33:07 +01:00
0c0e5aa366 Fixed travis 2018-10-30 14:00:38 +01:00
a052dba7f2 Fixed travis 2018-10-30 12:08:39 +01:00
8983614ed0 Fixed travis 2018-10-23 22:46:05 +02:00
ff37982d15 A lot of cleaning 2018-10-19 17:08:38 +02:00
554664f8bb Fixed tests 2018-09-29 15:00:48 +02:00
8e74682fc5 changed default PT2 error 2018-09-29 01:34:28 +02:00
3c6e775291 Fixed tests 2018-09-29 01:03:25 +02:00
5d6729e927 Working on mrcc 2018-09-28 09:09:27 +02:00
9dd31d4190 Fixed mrcepa0 tests 2018-07-30 19:37:36 +02:00
18b64d7bc4 Fixed tests 2018-07-27 11:04:30 +02:00
5627445e6f Removed rmcc_zmq from tests 2018-06-28 10:38:57 +02:00
6c73330855 Fixed MRCC 2018-06-27 15:25:12 +02:00
d238310394 Fixed test 2018-03-20 17:47:33 +01:00
7d18772ba4 Fixed test 2018-03-20 17:23:00 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
8854eeb457 Fixed four-idx 2017-10-16 22:47:18 +02:00
7db4bf509b Fixed tests 2017-10-16 18:28:54 +02:00
c09713b4b4 Minor changes 2017-10-16 15:06:24 +02:00
Thomas Applencourt
10dd86c72e Update pseudo.bats 2017-07-11 19:50:34 -05:00
Thomas Applencourt
79092e976e Workarroub BLAS-LAPCK error #53 or #51 2017-07-11 19:39:18 -05:00
Thomas Applencourt
6858762745 Update hf.bats 2017-07-11 19:17:51 -05:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
1d1d680bdd Update Travis 2017-06-16 18:28:05 +02:00
Anthony Scemama
ca973a1e92 Revert "Bugs to fix (#50)" (#51)
This reverts commit 94f01c0892.
2017-04-20 08:45:56 +02:00
Anthony Scemama
94f01c0892 Bugs to fix (#50)
* Add config for knl

* Add mising readme

* Add .gitignore

* Add pseudo to qp_convert

* Working pseudo

* Dressed matrix for pt2 works for one state

* now eigenfunction of S^2

* minor modifs in printing

* Fixed the perturbation with psi_ref instead of psi_det

* Trying do really fo sin free multiple excitations

* Beginning to merge MRCC and MRPT

* final version of MRPT, at least I hope

* Fix 404: Update Zlib Url.

* Delete ifort_knl.cfg

* Update module_handler.py

* Update pot_ao_pseudo_ints.irp.f

* Update map_module.f90

* Restaure map_module.f90

* Update configure

* Update configure

* Update sort.irp.f

* Update sort.irp.f

* Update selection.irp.f

* Update selection.irp.f

* Update dressing.irp.f

* TApplencourt IRPF90 -> LCPQ

* Remove `irpf90.make` in dependency

* Update configure

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Missing PROVIDE

* Update configure

* pouet

* density based mrpt2

* debugging FOBOCI

* Added SCF_density

* New version of FOBOCI

* added density.irp.f

* minor changes in plugins/FOBOCI/SC2_1h1p.irp.f

* added track_orb.irp.f

* minor changes

* minor modifs in FOBOCI

* med

* Minor changes

* minor changes

* strange things in MRPT

* minor modifs

mend

* Fix #185 (Graphviz API / Python 2.6)

* beginning to debug dft

* fixed the factor 2 in lebedev

* DFT integration works for non overlapping densities

* DFT begins to work with lda

* KS LDA is okay

* added core integrals

* mend

* Beginning logn range integrals

* Trying to handle two sets of integrals

* beginning to clean erf integrals

* Handling of two different mo and ao integrals map
2017-04-20 08:36:11 +02:00
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00
8832b28ac9 Corrected tests 2017-01-04 12:21:29 +01:00
0653c435cd Travis 2016-12-19 14:24:43 +01:00
d5eb7a1963 Corrected tests 2016-12-19 14:13:26 +01:00
2f517fe52c Fixed tests 2016-12-13 18:36:50 +01:00
f85d467d79 Corrected travis 2016-12-13 17:09:10 +01:00
Anthony Scemama
2b1c8cd5d8 Merge pull request #46 from LCPQ/master
Merge LCPQ
2016-12-12 21:24:51 +01:00