Commit Graph

90 Commits

Author SHA1 Message Date
Anthony Scemama 0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
Anthony Scemama 8854eeb457 Fixed four-idx 2017-10-16 22:47:18 +02:00
Anthony Scemama 7db4bf509b Fixed tests 2017-10-16 18:28:54 +02:00
Anthony Scemama 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
Anthony Scemama c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
Anthony Scemama 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
Anthony Scemama 2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
Anthony Scemama 60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
Anthony Scemama 63130aa627 Fixed travis 2017-02-10 23:46:14 +01:00
Anthony Scemama 8832b28ac9 Corrected tests 2017-01-04 12:21:29 +01:00
Anthony Scemama 0653c435cd Travis 2016-12-19 14:24:43 +01:00
Anthony Scemama d5eb7a1963 Corrected tests 2016-12-19 14:13:26 +01:00
Anthony Scemama 2f517fe52c Fixed tests 2016-12-13 18:36:50 +01:00
Anthony Scemama 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
Anthony Scemama e6db22dfd7 Fixed travis 2016-12-01 09:46:36 +01:00
Anthony Scemama f186827ee7 Tests can run for 10min 2016-11-30 19:46:59 +01:00
Anthony Scemama 222497d6ed Fixed Travis 2016-11-30 18:53:13 +01:00
Anthony Scemama bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
Anthony Scemama 278c961c0f Converge MRCC to 1.e-6 2016-11-17 23:28:37 +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 9a9c5037bb Fixed tests 2016-11-14 20:43:42 +01:00
Anthony Scemama 2b6a0b6c65 Added travis.cfg 2016-11-14 20:07:04 +01:00
Anthony Scemama 2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
Anthony Scemama ecd9ffd48d Removed QP_TASK_DEBUG in tests 2016-11-14 19:19:00 +01:00
Anthony Scemama 4bd6cdee23 Updated tests 2016-11-14 18:55:20 +01:00
Anthony Scemama 8ef4332406 Introduced CASSD ZMQ 2016-11-14 15:50:28 +01:00
Anthony Scemama a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Thomas Applencourt a3ed72d0d9 Update run_tests.sh
'Fix' #173
2016-10-31 15:33:41 -05:00
Thomas Applencourt 6ebfa85f0f Update run_tests.sh 2016-10-31 15:05:57 -05:00
Thomas Applencourt 83c517a8e0 Update run_tests.sh 2016-10-31 14:18:00 -05:00
Thomas Applencourt 707bd6fbbd Update run_tests.sh 2016-10-31 14:08:00 -05:00
Thomas Applencourt a7466703ed Bats dirty correction 2016-10-31 12:52:05 -05:00
Anthony Scemama 2b5c93a58a Fixed tests 2016-10-07 19:45:25 +02:00
Anthony Scemama 72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
Anthony Scemama 9bbf5b398a Repaired tests 2016-05-10 23:26:38 +02:00
Anthony Scemama f0fc7dd39f Fixed tests 2016-04-02 00:10:27 +02:00
Anthony Scemama fcd0b39077 Updated tests 2016-03-31 16:51:58 +02:00
Anthony Scemama af3038f995 Repaired tests 2016-03-31 11:08:24 +02:00
Anthony Scemama 650c67911f Repaired tests 2016-03-31 11:05:39 +02:00
Anthony Scemama 2cd7922b81 changed lambda mrcc 2016-03-31 10:59:46 +02:00
Anthony Scemama 45b3a98e4e Fixed MRCC test 2016-03-30 01:21:36 +02:00
Anthony Scemama 20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner 2127503405 added tests for all_1h_1p 2016-02-16 12:34:04 +01:00
Anthony Scemama 647d4ad6de Corrected bug with sperical guess 2016-02-04 23:33:40 +01:00