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Commit Graph

464 Commits

Author SHA1 Message Date
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
06efe7ca16 Added -state option to qp_edit 2017-04-12 14:46:12 +02:00
51cff0d890 Truncate wave function with -ndet flag of qp_edit 2017-04-12 13:15:44 +02:00
4715857b07 Pseudo is read from resultsFile 2017-04-11 16:47:16 +02:00
Thomas Applencourt
16f43222f2 Update qp_convert_output_to_ezfio.py 2016-11-17 10:47:43 -06:00
Thomas Applencourt
2dc3eea92b Update qp_convert_output_to_ezfio.py 2016-11-17 10:32:36 -06:00
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
c2ccbad730 Repaired broken tests 2016-10-06 17:00:20 +02:00
c5501ef1f9 Include S^2 inside davidson 2016-09-27 15:55:38 +02:00
a30a00bab9 Moved n_states_diag 2016-09-25 23:28:25 +02:00
18ff53e063 Improved diagonalization 2016-09-23 14:23:03 +02:00
9c50e4de2e Optimized ninja 2016-09-23 10:01:26 +02:00
5e7d914f4d Added -q to qp_set_frozen_core 2016-09-09 19:31:30 +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
c551af4de6 Merge branch 'master' of github.com:scemama/quantum_package 2016-06-06 09:32:44 +02:00
61daec6ee6 Removed all libint stuff 2016-06-03 11:12:41 +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
330de7b32f H with pseudo doesnt segfault 2016-05-10 18:38:54 +02:00
078ee95e12 Bug in ei_handler 2016-05-04 16:14:59 +02:00
0a226a83f1 Not working 2016-04-16 22:25:35 +02:00
5da6a5afa1 Merge branch 'master' into develop 2016-04-16 21:18:44 +02:00
eec834be96 Print mask 2016-04-16 21:18:38 +02:00
a871bc451b Merge branch 'master' into develop 2016-04-04 11:03:31 +02:00
27b7c34106 MRCC+PT2 2016-04-01 23:33:58 +02:00
d6b970e8a7 Auto-generation of libint required files 2016-03-22 13:28:03 +01:00
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
TApplencourt
b521a8d015 Merge branch 'master' of github.com:TApplencourt/quantum_package 2016-03-07 20:35:56 +01:00
TApplencourt
eec846e127 Fix libint integral 2016-03-07 20:35:38 +01:00
Thomas Applencourt
7613488976 Merge pull request #38 from scemama/master
Good
2016-03-07 20:33:50 +01:00
6b3ba6a99e Fixed QMCPACK bugs (Issue #154) 2016-03-07 20:13:43 +01:00
TApplencourt
f20e735a18 Merging 2016-03-04 18:33:04 +01:00
TApplencourt
6171d5c204 Transform +/- -> 10 2016-03-01 15:41:41 +01:00
0e4b6c0b53 Minor change 2016-02-23 09:21:29 +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
Thomas Applencourt
5bad973ba6 Don't remove python executable when make clean 2016-02-15 08:15:43 +01:00
Lorenzo Tenti
6d30dabc8b Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f. 2016-02-12 12:27:13 +01:00
9d3900c7ee qp_module is now case insensitive 2016-01-27 17:15:57 +01:00