9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Commit Graph

10 Commits

Author SHA1 Message Date
b25489e14c Fix modifying determinants before mo_label exists
Some checks failed
continuous-integration/drone/push Build is failing
2023-11-27 14:25:05 +01:00
75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
35e8e70a1f removed warnings in ocaml 2019-11-19 18:17:50 +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
6148624fe7
Optimized qp_edit -n (#60) 2019-08-21 16:29:23 +02:00
b71579ab43 Moved print_e_components 2019-06-05 16:17:53 +02:00
137c67c9e8 Allow qp_edit to increase n_det 2019-05-27 12:08:51 +02:00
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00