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Commit Graph

31 Commits

Author SHA1 Message Date
b88a0eac78 Removed output variables 2018-01-05 14:38:32 +00:00
66930be4c4 Print 2017-11-21 17:20:18 +01:00
c63d4255d7 Added exrtapolation 2017-11-21 15:40:04 +01:00
27b8b4d736 Commented Remove_duplicates 2017-10-14 01:25:43 +02:00
a50663a77a Working on four_idx_zmq 2017-10-13 21:10:53 +02:00
0fdd35c934 Fixed MP2_wf 2017-05-31 02:03:29 +02:00
05df6784da Conditional compiling for ZMQ_PUSH 2017-05-16 16:31:35 +02:00
cbafcb5f55 Restored PUSH/PULL 2017-05-09 21:34:01 +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
ca6672c250 Removed PUSH/PULL 2017-02-01 21:46:20 +01:00
5e1b077576 CAS_SD_ZMQ works with is_in_wavefunction 2016-11-14 17:41:30 +01:00
ee4e3eaa8e Fixed make_s2_eigenfunction 2016-11-08 12:46:47 +01:00
7ac373c1b3 Fixed make_s2_eigenfunction 2016-11-08 11:07:17 +01:00
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
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
Yann Garniron
e2e28fb301 merge with scemama/develop 2016-07-27 16:06:44 +02:00
Yann Garniron
6f63767823 in progress - iterations 2016-07-13 18:12:25 +02:00
16ac743aac OpenMP lock bug 2016-06-06 09:31:51 +02:00
e2f4857b83 Fetch i_generator from ZMQ 2016-05-29 22:38:06 +02:00
08e557dac4 Repaired ZMQ 2016-05-10 23:21:38 +02:00
d35d555eda Davidson thresold 2016-05-02 10:31:57 +02:00
1013b6f7f7 Replaced PUSH/PULL by REQ/REP 2016-04-18 12:51:50 +02:00
20a857c446 Distributed PT2 2016-02-19 00:20:28 +01:00
bc0d6624ac If associated 2015-11-12 01:12:24 +01:00
1e15823494 Added guess_lowest_state 2015-11-12 01:08:04 +01:00
8ee7b87954 Removed print 2015-05-06 17:02:59 +02:00
d6ec67e840 Fixed Full CAS-SD 2015-05-06 17:01:45 +02:00
Thomas Applencourt
1a9ced8f25 Merge with ao_normalized_ordered_.... 2015-05-04 19:05:28 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00