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Commit Graph

15 Commits

Author SHA1 Message Date
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
3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
acab743773 Distributed only when Ndet > 100 000 2019-02-04 18:21:21 +01:00
df3a4fce2b Optimized communications 2019-02-04 13:20:24 +01:00
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
ca26262907 Type error in sending 2019-01-31 17:57:36 +01:00
e62dd629c4 Longer tasks 2019-01-31 17:43:06 +01:00
d76f39527d Update mini in slaves 2019-01-31 17:28:54 +01:00
8bd05b2c3f Asynchronous ZMQ 2019-01-31 17:23:47 +01:00
3cf722374b Improved openmp in selection 2019-01-31 11:57:46 +01:00
9b0d38fb7b Reduced RAM in pt2 slaves 2019-01-31 11:26:13 +01:00
0c88a04ec8 Tuned pt2_F 2019-01-28 12:46:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00