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Commit Graph

90 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
Thomas Applencourt
1b5166cecc Merge pull request #176 from scemama/master
CAS_SD_ZMQ
2016-11-16 18:15:01 -06:00
b49fd6280d Moved threshold_perturbation_pt2 2016-11-10 14:24:54 +01:00
225c1f607e Manu changes 2016-11-04 17:34:05 +01:00
a3e2292b8e Merge with Dr. Giner 2016-11-02 21:46:12 +01:00
Emmanuel Giner
d13853691a conflicts minimized for merge 2016-11-02 17:39:39 +01:00
Emmanuel Giner
05e641de97 warning 2016-11-02 16:11:13 +01:00
Emmanuel Giner
124d918021 forgotten files 2016-11-02 16:01:01 +01:00
TApplencourt
25b360a409 Update documetation... 2016-11-01 17:07:55 -05:00
Emmanuel Giner
82a29d5603 no vvv integrals is ok 2016-10-11 19:03:23 +02:00
e3114aa566 Added dummy selection 2016-09-28 21:14:35 +02:00
72bff78dba Normalize in input of Davidson 2016-09-26 20:34:16 +02:00
8a87b924f9 Merge branch 'LCPQ-master'
Conflicts:
	src/Integrals_Monoelec/pot_mo_ints.irp.f
2016-09-22 12:19:43 +02:00
dd60cda0ee --amend 2016-09-22 12:15:20 +02:00
98059e87f5 Extracting davidson from slater rules 2016-09-20 17:29:02 +02:00
Emmanuel Giner
d5a76190ca Good Dyall Hamiltonian 2016-09-07 14:49:52 +02:00
Emmanuel Giner
3f11982d10 minor bug fixed in new mrpt2 2016-08-26 20:06:43 +02:00
Emmanuel Giner
35e4e5fde3 forgot the pt2_new.irp.f 2016-08-26 18:01:41 +02:00
Emmanuel Giner
0075d01bd9 New perturbation theory is working 2016-08-26 18:00:49 +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
20a857c446 Distributed PT2 2016-02-19 00:20:28 +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
a38290cce4 Deterministic selection 2016-01-04 10:11:40 +01:00
Yann Garniron
389ad54e50 forgot some deallocates 2016-01-03 10:14:43 +01:00
Yann Garniron
aa6d4c23a5 cleaning 2016-01-03 10:07:03 +01:00
e4b86d9e2b Fixed MP2 and MP2 wf 2016-01-02 21:45:28 +01:00
Yann Garniron
16135a7248 reduced RAM requirement 2016-01-01 11:47:17 +01:00
Yann Garniron
d48ff4c00e removed merdge - buffer size = 8192 2015-12-30 11:35:06 +01:00
Yann Garniron
e207c1d51a subroutine merdge 2015-12-18 16:19:09 +01:00
Yann Garniron
0ffefd2f75 microlist for is_connected_to 2015-12-18 14:29:45 +01:00
Yann Garniron
97bc25183f bug in idx_microlist 2015-12-18 13:40:03 +01:00
Yann Garniron
3fd6e3c83b optimized 2015-12-18 12:07:49 +01:00
Yann Garniron
9a515ed0b6 better microlist 2015-12-17 22:06:57 +01:00
Yann Garniron
424682a7a1 apparently working microlist 2015-12-16 16:41:22 +01:00
Yann Garniron
786e2989d1 init microlist 2015-12-16 15:05:57 +01:00
9c94916ad1 Print error in configure for travis 2015-12-11 15:09:19 +01:00
53ba951186 Added canonical orthogonalization and accelerated Tasks 2015-12-09 18:53:38 +01:00
e1e2a1d3e4 Corrected bug for large PT2 2015-11-27 15:20:15 +01:00
e8d5738b76 Merge eos:/users/p0510/caffarel/quantum_package 2015-11-25 18:08:40 +01:00
afbdda0dab README 2015-11-25 03:05:49 +01:00
8176291618 Maybe repaired perturb_buffer_by_mono 2015-11-24 18:32:52 +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
2a5cb23fd9 Added template for pt2_equations 2015-11-24 11:16:14 +01:00
26d02019ed Added MP2 wave function 2015-11-20 13:03:15 +01:00
ecbaf5bd39 Changed i_H_psi to i_H_psi_minilist when minilist is used 2015-11-20 09:26:45 +01:00