LCPQ
/
quantum_package
mirror of https://github.com/LCPQ/quantum_package
10
0
Fork 0
Code Issues Releases Wiki Activity
2,722 Commits 6 Branches 5 Tags 93 MiB
Commit Graph

77 Commits

Author SHA1 Message Date
Thomas Applencourt 207215e8f7 Fix: Pass user lib (the one in conf.cfg) to IRP.f90 (#246) 2018-12-09 17:54:54 +01:00
Anthony Scemama db87e1d3c4 Removed GPI2 2017-11-27 12:05:51 +01:00
Anthony Scemama e111130454 MPI broadcast works 2017-11-23 12:17:47 +01:00
Anthony Scemama 026383b429 Fixed symlinks 2017-10-09 09:46:46 +02:00
Anthony Scemama 631ef5b54c Fixed GPI2 2017-08-15 17:56:23 +02:00
Anthony Scemama 872ce460ab Added support for GPI2 2017-07-21 03:34:07 +02:00
Anthony Scemama c9cf03479a Merge some changes 2017-04-20 18:38:31 +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 a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
Anthony Scemama 18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
Anthony Scemama 9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
Anthony Scemama 61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +02:00
Anthony Scemama 5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
Anthony Scemama eec834be96 Print mask 2016-04-16 21:18:38 +02:00
Anthony Scemama d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
TApplencourt eec846e127 Fix libint integral 2016-03-07 20:35:38 +01:00
TApplencourt 6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
Anthony Scemama adc95a3678 Merge branch 'master' of https://github.com/TApplencourt/quantum_package into TApplencourt-master 
Conflicts:
	install/scripts/install_ocaml.sh
	testing_no_regression/unit_test.py
 2016-01-04 10:18:09 +01:00
TApplencourt c02a7ca735 Fix travil 2015-12-14 08:13:16 +01:00
Anthony Scemama 72925c9857 touch only if executable 2015-12-08 15:03:56 +01:00
Anthony Scemama e27a7ccec1 touch only if executable 2015-12-08 12:23:03 +01:00
Anthony Scemama 665638ebc0 configure OK with ZeroMQ 2015-12-01 12:34:24 +01:00
Anthony Scemama c6dd986ad2 ZeroMQ installation OK 2015-11-25 13:57:40 +01:00
Anthony Scemama b3d0c06209 Added integrals access benchmark 2015-11-17 00:16:00 +01:00
Anthony Scemama 5470e05913 Added target_pt2_qmc 2015-10-19 17:28:08 +02:00
TApplencourt ebb3d391bd qp_install_module -> qp_module 2015-09-30 13:36:53 +02:00
Anthony Scemama a55b3cb651 Merged with Manu MRCC 2015-09-08 16:37:46 +02:00
Thomas Applencourt b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Thomas Applencourt 5e98b8c2ae Beter separation in development mode and production one 2015-07-28 10:23:17 +02:00
Anthony Scemama ce86b932ca Spelling in comments 2015-07-25 00:18:19 +02:00
Anthony Scemama c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
Anthony Scemama 95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Thomas Applencourt b8152bb47a Add builddir for more amazingness 2015-07-16 17:36:38 +02:00
Thomas Applencourt 99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt d067773d3a Fix coherency 2015-07-16 15:20:31 +02:00
Thomas Applencourt e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt aa2166bf1e Beter error handler 2015-07-16 12:15:07 +02:00
Thomas Applencourt b9215aad50 Clean 2015-07-16 11:39:52 +02:00
Thomas Applencourt c7c9243c21 Fix README and graphiz 2015-07-16 10:40:57 +02:00
Thomas Applencourt 447b3b3523 Merge pull request #95 from TApplencourt/master 
New travis
 2015-07-15 13:25:46 +02:00
Thomas Applencourt 5bfc28b1f7 When uninstall module cleaning fist 2015-07-15 11:00:23 +02:00
Anthony Scemama 58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
Thomas Applencourt cccc90ea1e Re add EZFIO_file/README.rst 2015-07-03 15:40:25 +02:00
Thomas Applencourt 85c6ed2d12 Fix doc never remake 2015-07-03 13:37:10 +02:00
Thomas Applencourt 9a1f83d1b8 Simplify qp_create_ninja and beter debug in module_handler 2015-06-30 10:34:28 +02:00
Thomas Applencourt 22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Thomas Applencourt 39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt 17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt 6cf02c1616 Cleaning qp_ninja 2015-06-24 11:38:33 +02:00