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Commit Graph

80 Commits

Author SHA1 Message Date
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
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
af2780860e Removed s2_eig -> Bug 2016-11-04 23:44:14 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
Emmanuel Giner
6ebeae0a10 MRPT2 new with separated classes 2016-08-30 18:10:44 +02:00
42a5b96b0d Added Energy to qp_run 2016-07-28 18:53:24 +02:00
Anthony Scemama
1bb1575da2 Merge pull request #167 from scemama/master
OpenMP Bug corrected
2016-06-06 23:30:11 +02:00
28cac78c05 Removed critical regions 2016-06-06 11:23:04 +02:00
f00f11830e Upgraded ZeroMQ 2016-06-06 10:56:28 +02:00
3781ca757e Introduces full_ci_dressed 2016-05-30 00:29:37 +02:00
fbd2b11fc9 Introduce PT2 by generator in ZMQ 2016-05-29 23:24:18 +02:00
67fd40626d Merge branch 'master' of https://github.com/scemama/quantum_package
Conflicts:
	config/ifort.cfg
	plugins/FOBOCI/H_apply_dressed_autonom.irp.f
2016-05-13 10:25:50 +02:00
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
Emmanuel Giner
f030c4b6fe Merged with LCPQ 2016-03-14 16:12:25 +01:00
Emmanuel Giner
ac8e530372 FOBO-SCF executable works 2016-03-11 23:27:39 +01:00
Emmanuel Giner
518520d619 Changes in FOBOCI 2016-02-19 17:32:35 +01:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
Emmanuel Giner
87ae288904 Modifications of do_double_exc in generate_h_apply 2016-02-18 17:06:22 +01:00
Emmanuel Giner
bc6c26fb73 Add the FOBOCI routines 2016-02-17 17:15:54 +01:00
Emmanuel Giner
19e276fc0d added the mulliken and hyperfine coupling constants analysis 2016-02-16 18:32:53 +01:00
Emmanuel Giner
92dd252be0 added the All_singles module 2016-02-16 11:14:19 +01:00
Yann Garniron
d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron
3fd6e3c83b optimized 2015-12-18 12:07:49 +01:00
3d7687e3c3 Accelerated diagonal element calculations in PT2 2015-11-24 17:01:09 +01:00
6cf3dcca0b Extended template for pt2 2015-11-24 11:40:49 +01:00
007e234997 bitstring_to_list_ab 2015-11-20 19:51:56 +01:00
26d02019ed Added MP2 wave function 2015-11-20 13:03:15 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
2d3ba8003b Accelerated CIPSI reducing buffers in generate_h_apply 2015-11-07 01:21:54 +01:00
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00
Thomas Applencourt
a94d3e0e95 AO provider 2015-07-02 16:52:34 +02:00
Manu
89f5d5db44 fixed bug in generate_h_apply.py for the select_max(i_generators) 2015-06-29 11:13:00 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Manu
72eb7905bb add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it 2015-03-25 22:41:49 +01:00
Manu
29143cbe0a Fixed bugs of DDCI 2015-03-25 12:06:50 +01:00
Manu
3f001ce4cf corrected DDCI 2015-03-20 10:58:24 +01:00
5c957cf1f2 Merged eginer-master 2015-03-19 21:14:52 +01:00
Manu
f5315414b0 Merge branch 'master' of https://github.com/LCPQ/quantum_package 2015-03-18 11:35:39 +01:00
Manu
6a6c197b9a updated NEEDED_MODULES in src repository 2015-03-18 11:35:16 +01:00
3515cf953b Better estimated PT2 2015-03-16 18:30:38 +01:00