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Commit Graph

26 Commits

Author SHA1 Message Date
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
Yann Garniron
acc8a8bb7e dirty - corrected mrcepa/mrcc final PT2 2016-06-02 12:47:35 +02:00
Yann Garniron
eddc87531e zmq mrsc2 - bad granularity 2016-04-28 09:55:07 +02:00
Yann Garniron
4298ab6ab0 bug in lambda_mrcc 2016-04-07 11:13:14 +02:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
1db2f21b5e Removed -mavx in config/gfortran 2016-01-05 01:46:07 +01:00
3aaa879d8a Merge branch 'microlist' of https://github.com/garniron/quantum_package into garniron-microlist
Conflicts:
	ocaml/qp_edit.ml
2016-01-05 01:38:35 +01:00
b72c8a03f6 Improved tests 2016-01-05 01:04:52 +01:00
Yann Garniron
9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
a9b9b6961c removed -msse4_2 from gfortran config file 2015-11-20 09:05:12 +01:00
9b03a9d2c7 Merge branch 'i_H_psi' of https://github.com/garniron/quantum_package into garniron-i_H_psi
Conflicts:
	config/gfortran.cfg
2015-11-20 01:11:19 +01:00
8011692042 Corrected bug in pseudo 2015-11-20 01:04:38 +01:00
Yann Garniron
a3fd3ba617 simple untested minilist for all perturbations 2015-11-19 17:16:24 +01:00
f80b6d0b0f Replaced QP_ROOT by in configure 2015-11-19 15:56:46 +01:00
Yann Garniron
132c74e60b minilist simple pour epstein 2x2 2015-11-19 15:06:56 +01:00
Yann Garniron
1064e7470b no more connected_to_ref in mrcc_dress + cleaning 2015-10-29 11:40:11 +01:00
Yann Garniron
d1c1ae8cb4 connected_to_ref 2015-10-23 17:10:04 +02:00
Anthony Scemama
26f5d4fdd1 Update gfortran.cfg 2015-10-17 15:59:22 +02:00
fa8a983681 Removed -mavx 2015-10-17 15:50:17 +02:00
Yann Garniron
bbbc72341a minilist primitive/tri par alpha en cours 2015-10-16 13:06:19 +02:00
9548cf14d4 Work on QMC=Chem interface 2015-06-21 23:08:18 +02:00
f15c6583ec -I . is important for gfortran 2015-06-17 10:49:43 +02:00
0f19d8514e gfortran options 2015-06-11 17:26:05 +02:00
022e117873 Corrected Doc and travis for building 2015-06-09 11:02:45 +02:00