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Commit Graph

15 Commits

Author SHA1 Message Date
9899ccc984 Fix use python3 instead of python2 to run hello.py 2021-04-22 17:15:27 +02:00
bae22bd940 Update irpf90 2020-12-06 17:03:10 +01:00
faa66ecb35 IRPF90 version 2020-12-05 17:03:04 +01:00
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
3ea456b20d Fixed #97 2020-04-14 15:09:34 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
28578c0562 use zmq_f77_free.h 2020-03-05 08:51:39 +01:00
1bf836d4a3
Bugfix (#67)
* Fixing opam installation

* Fixed 6-31 basis sets

* Bug in quickstart

* Use irpf90 v1.7.6

* Fix IRPF90 Path
2019-10-21 15:00:36 +02:00
186ca2434f Fixed local.rc 2019-05-15 16:02:41 +02:00
Emmanuel Giner LCT
cc578279e7 added rotate mos 2019-05-09 23:58:36 +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
2c4aa08edb Fixing qp_export 2019-01-26 01:48:32 +01:00
2172a8cc3f Fixed qp_export 2019-01-26 00:56:59 +01:00
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00