LCPQ
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quantum_package
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2255 Commits

Author SHA1 Message Date
Anthony Scemama c62302002e Promela model 2017-05-02 22:53:59 +02:00
Anthony Scemama ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
Anthony Scemama 592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
Anthony Scemama be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
Anthony Scemama 2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +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
Thomas Applencourt 19b58fd31b Merge pull request #190 from anbenali/master 
Fix comment
 2017-04-21 14:23:17 -05:00
Anouar Benali ae141f6634 Fix comment 2017-04-21 12:24:56 -05:00
Thomas Applencourt c42f9a5e8b Merge pull request #189 from anbenali/master 
Fix THE QMCPACK Determinant print
 2017-04-21 11:20:02 -05:00
Anouar Benali 5de188d963 Fix ENDIF 2017-04-21 10:51:53 -05:00
Anouar Benali d4cb0b24a8 Fix Print 2017-04-21 10:30:34 -05:00
Anouar Benali b79ff2ee6b Add correlation_energy_ratio_max as an exit criterion 2017-04-21 10:16:20 -05:00
Anouar Benali 068d9d5542 Fix THE QMCPACK Determinant print 2017-04-21 09:44:26 -05:00
Anthony Scemama 35e15da890 Merge pull request #187 from scemama/master 
Accelerated Davidson
 2017-04-20 19:28:17 +02:00
Anthony Scemama 9e32c9250e Merge branch 'LCPQ-master' 
Conflicts:
	scripts/module/module_handler.py
 2017-04-20 19:20:09 +02:00
Anthony Scemama 98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
Anthony Scemama 6882c915d8 Cleaning 2017-04-20 19:02:46 +02:00
Anthony Scemama c9cf03479a Merge some changes 2017-04-20 18:38:31 +02:00
Anthony Scemama 20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
Anthony Scemama 5b8e54825a CRLF 2017-04-20 17:50:43 +02:00
Anthony Scemama a129ab0c73 Fixes before merge 2017-04-20 17:35:50 +02:00
Anthony Scemama 040c1b70fd Merge pull request #188 from LCPQ/revert-186-master 
Revert "merge with main branch"
 2017-04-20 08:58:30 +02:00
Anthony Scemama a2750bb55c Revert "merge with main branch" 2017-04-20 08:48:06 +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 a9414b4a64 Better load balancing in Davidson 2017-04-19 20:46:09 +02:00
Anthony Scemama 9957279967 Better load balancing in Davidson 2017-04-19 20:22:37 +02:00
Anthony Scemama a28a9d7d33 Better load balancing in Davidson 2017-04-19 20:00:00 +02:00
Anthony Scemama cbf8c54d70 Parallelization of Davidson 2017-04-19 19:45:18 +02:00
Anthony Scemama 27d07d7676 Fixed distributed Davdison 2017-04-19 16:44:34 +02:00
Anthony Scemama 414dda4550 Merge branch 'master' of github.com:scemama/quantum_package 2017-04-19 16:38:15 +02:00
Anthony Scemama 225afd19e6 Tuning 2017-04-19 16:38:05 +02:00
Anthony Scemama b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
Anthony Scemama d09329f0ff Fixed selection 2017-04-19 15:56:04 +02:00
Anthony Scemama 9b4131139b Fixed selection sort 2017-04-19 15:44:24 +02:00
Anthony Scemama 1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
Anthony Scemama 69a747fde0 Tuned N_int 2017-04-19 13:06:54 +02:00
Anthony Scemama 48f51a71ce Fixed Davidson 2017-04-19 12:24:09 +02:00
Anthony Scemama dd59338083 Working on davidson 2017-04-19 12:08:37 +02:00
Anthony Scemama 0af043390c Tuned davidson 2017-04-18 18:55:51 +02:00
Anthony Scemama b4aef21b50 Tuned davidson 2017-04-18 18:41:07 +02:00
Anthony Scemama df95c1af1c Corrected memory leak in Davidson 2017-04-18 18:22:47 +02:00
Anthony Scemama 6d3a801d0e Parallelization of Davidson 2017-04-18 16:46:08 +02:00
Anthony Scemama dc5e5f024d fixed Davidson 2017-04-18 16:25:37 +02:00
Anthony Scemama 6b49eb5906 Fixed Davidson 2017-04-18 15:27:26 +02:00
Anthony Scemama ae0815bfac Removed CSC array 2017-04-18 14:52:23 +02:00
Anthony Scemama fd2f7f3447 Changed defaults in Davidson 2017-04-18 00:32:22 +02:00