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Commit Graph

51 Commits

Author SHA1 Message Date
257d7004aa OpenMP in save_MRCC_wf 2018-07-25 01:13:04 +02:00
187d7dc66f Moved DavidsonDressed in plugins 2018-02-19 15:14:17 +01:00
572639e632 Renaming of modules 2018-02-09 17:19:23 +01:00
5f6349e7ac Generalized Davdison for dressed methods 2018-02-08 17:48:47 +01:00
d98805b3e5 Added ZMQ 4idx 2017-12-05 18:54:10 +01:00
0c190934a8 Format in pseudo 2017-12-01 13:27:34 +01:00
db0e74bf37 Replace subs by funcs in ZMQ 2017-11-29 17:28:55 +01:00
e4080ce676 Fixed CAS_SD 2017-11-28 18:20:26 +01:00
1705a29815 Fixed travis 2017-11-27 13:43:05 +01:00
0df48e6b15 Cleaning 2017-11-27 11:28:16 +01:00
e55a1565e8 MPI test is OK 2017-11-23 10:35:13 +01:00
07c7804658 Fixed itegral8 in CASSD 2017-09-14 17:16:33 +02:00
c2cbe390e1 Fixed ddcc1a5 2017-06-26 20:59:59 +02:00
20e7a23ef7 Fixed pseudos 2017-05-24 15:24:51 +02:00
2fd46841ae Fixed selection CASSD slave 2017-05-23 19:30:51 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
ff20894479 Simplified PT2 stoch 2017-05-09 23:26:27 +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
592f978e62 Fixed bugs with correlation_energy_ratio 2017-05-02 16:46:31 +02:00
23d7794109 Cleaned correlation_energy_ratio_max 2017-04-21 23:14:38 +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
2e65943c0b Bug corrected in selection tasks 2017-04-14 12:04:21 +02:00
e0183e998c Fixed CASSD 2017-04-12 20:23:04 +02:00
1f96871534 Fixed memory bugs 2017-04-12 18:44:20 +02:00
7af4c3705b Fixed travis 2017-04-12 16:07:29 +02:00
a9f225ef89 Added delay in ZMQ 2017-04-10 16:43:17 +02:00
c22289ece5 Delay in zmq 2017-04-10 16:21:35 +02:00
60164de0c0 Accelerated selection 2017-03-30 01:13:27 +02:00
7c8201a950 Added DDCI 2017-03-11 11:15:01 +01:00
9d2c209c05 target_pt2_ratio_cassd.irp.f 2017-02-14 15:44:39 +01:00
ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00
252e604e7b Dos2Unix 2017-01-13 13:18:59 +01:00
8348862975 More applications of H in fci_zmq 2016-12-12 14:22:52 +01:00
ca9d34864b threshold davidson = thres * 100 2016-12-05 09:28:04 +01:00
d45d53be71 Trying Multi-state 2016-12-01 16:28:56 +01:00
bc1e564f17 Fixed Travis 2016-11-30 18:07:14 +01:00
3407b6df85 Resized array energy 2016-11-16 21:28:10 +01:00
6c452bb63a Fixed selection slave 2016-11-16 15:18:24 +01:00
ba04ee0170 Added selection_cassd_slave 2016-11-16 14:52:12 +01:00
4ab7c939e9 Better load balancing in fci and cassd 2016-11-16 14:00:51 +01:00
83ff5065b9 Corrected bug in CAS_SD 2016-11-15 17:40:14 +01:00
80d0a9420e Corrected some bugs in MRCC 2016-11-14 23:57:23 +01:00
9a9c5037bb Fixed tests 2016-11-14 20:43:42 +01:00
2b86f75527 Fixed travis tests 2016-11-14 19:56:54 +01:00
5e99f335ba Forgot file 2016-11-14 17:58:21 +01:00
1de1e540fe Forgot file 2016-11-14 17:48:46 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00