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Commit Graph

22 Commits

Author SHA1 Message Date
be6c230f52 Accelerated PT2 by removing sort
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2022-05-01 21:42:20 +02:00
f168b885db Removed IPP dependency with intel using C quicksort 2022-05-01 14:43:21 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
827a3976fc Fix travis 2020-10-26 16:43:17 +01:00
cbc33201a2 Test files 2020-10-25 13:45:34 +01:00
47eef124ef Fixed test file 2020-02-05 16:49:59 +01:00
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
55736addf2 Update tests 2019-11-19 18:07:51 +01:00
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +01:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
cebc19a601
Merge Master (#69)
* Changed native into SSE4.2 in gfortran.cfg

* Fixed rm opam_installer

* Fix configure

* Improving scaling of pt2 with network

* Router/dealer in qp_tunnel

* Reduced size of qp2.png

* Exclude temp files in tar

* Introduce NO_CACHE in configure for daily test

* Faster determinants in OCaml

* We always give max 10k dets in qp_edit. Read-only if more

* Fixed save_natorb

* Fixing bug in qp_edit

* Comments

* Biblio (#61)

* Biblio (#62)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* Checking number of electrons in MOs

* Biblio (#64)

* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* 2 papers

* Fixed 6-31G and quickstart (#65)

* Fixed 6-31 basis sets

* Bug in quickstart

* Biblio (#66)

* Bugfix (#67)

* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
2019-10-21 16:45:00 +02:00
7bc6c7e709 Fixed tests 2019-05-28 15:39:11 +02:00
926378c1bc Fixed tests 2019-05-28 15:39:11 +02:00
f74e57ddef Fixing travis 2019-05-28 15:39:11 +02:00
Anthony Scemama
49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
2016edd734 Added test 2019-02-05 22:15:29 +01:00
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00