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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-10 18:01:30 +02:00
Commit Graph

19 Commits

Author SHA1 Message Date
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
f2e3a12c05 Updated constant PT2 selection 2021-12-10 14:35:28 +01:00
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
Emmanuel Giner
1d53e6fda2 added the possibility to introduce a threshold for saving the wave function in cis.irp.f 2021-09-28 11:53:34 +02:00
fd7825ea74 Changed default weight_selection to 1 2020-09-03 16:16:16 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
c50707568c New weights in selection 2020-01-07 15:48:37 +01:00
0b2fe07290 New selection scheme with SA, variance and rPT2 2019-12-17 10:54:03 +01:00
Emmanuel Giner LCT
b470cb6c1e state average works 2019-10-25 17:31:09 +02:00
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
4a72ca6b12 Added switch for multiple selection weights, including variance 2019-06-04 11:20:00 +02:00
ce0a5f4e70 Added selection factor 2019-06-04 11:16:20 +02:00
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
eginer
0b3c2804a2 added check_sym 2019-04-26 17:31:15 +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
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00