10
0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Commit Graph

750 Commits

Author SHA1 Message Date
73ce5610b3 heap sort 2017-05-05 00:19:33 +02:00
e0812d4b41 Removed IPC 2017-05-04 15:51:33 +02:00
b82bbdab73 Added JM-MRPT2 program 2017-05-04 09:54:07 +02:00
ed18b3a103 Fixed Travis 2017-05-03 22:32:17 +02:00
ce10c5052c Travis bug 2017-05-03 21:15:54 +02:00
8288437ae6 Improved CASSD and FCI 2017-05-03 19:23:12 +02:00
c62302002e Promela model 2017-05-02 22:53:59 +02:00
ff5f7d98c0 Merge branch 'master' of github.com:scemama/quantum_package 2017-05-02 16:46:38 +02:00
592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
be00409eaf Fixed minor bugs 2017-05-02 16:43:55 +02:00
2454862cb0 Working on print in pt2 stoch 2017-04-24 18:20:45 +02:00
963097e5d6 Merge 2017-04-21 23:33:35 +02:00
6fc08e610d Forgot file 2017-04-21 23:18:09 +02:00
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
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
98f3692f4c Merged scemama-master 2017-04-20 19:18:16 +02:00
20f2fff7b2 Merge scemama 2017-04-20 18:04:51 +02:00
5b8e54825a CRLF 2017-04-20 17:50:43 +02:00
a129ab0c73 Fixes before merge 2017-04-20 17:35:50 +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
b12e898b11 Fixed selection 2017-04-19 16:21:02 +02:00
1ac36ab762 Accelerated selection 2017-04-19 15:31:12 +02:00
Emmanuel Giner
3e12b2f359 Handling of two different mo and ao integrals map 2017-04-17 12:41:00 +02:00
04e9918b90 Davidson ZMQ OK 2017-04-17 01:36:16 +02:00
Emmanuel Giner
bf2e02dc9d beginning to clean erf integrals 2017-04-16 22:49:38 +02:00
Emmanuel Giner
1bb2d5ebcd Trying to handle two sets of integrals 2017-04-15 19:15:10 +02:00
Emmanuel Giner
5da6b38206 Merge branch 'master' of https://github.com/eginer/quantum_package 2017-04-14 19:23:19 +02:00
Emmanuel Giner
63b59f7d30 med 2017-04-14 19:10:18 +02:00
Emmanuel Giner
59cb6c4402 added core integrals 2017-04-14 19:08:39 +02:00
7a09448f62 OpenMP davidson 2017-04-14 18:11:02 +02:00
Emmanuel Giner
1df5dced1e KS LDA is okay 2017-04-14 17:33:35 +02:00
Emmanuel Giner
5b8175e818 DFT begins to work with lda 2017-04-14 12:50:27 +02:00
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
Emmanuel Giner
226ca23af8 DFT integration works for non overlapping densities 2017-04-14 01:16:21 +02:00
6d30e194b8 working on davidson 2017-04-13 20:04:35 +02:00
Emmanuel Giner
b0a3c73b89 fixed the factor 2 in lebedev 2017-04-13 18:32:14 +02:00
Emmanuel Giner
03c50ebd2f merged with toto 2017-04-13 16:27:08 +02:00
Emmanuel Giner
dab0f90731 beginning to debug dft 2017-04-13 14:55:10 +02:00
2d9b3573b1 Inactives deactivated in MRCC 2017-04-13 00:47:44 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
11aeaa91c7 Removed integer*2 2017-04-12 19:50:56 +02:00
1d6593a288 pedantic changes 2017-04-12 19:29:21 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00