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Commit Graph

46 Commits

Author SHA1 Message Date
9c2fee6e1c Improve extract_data
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continuous-integration/drone/push Build was killed
2023-04-14 12:39:17 +02:00
86ad99a753 Fix qp_extract_cipsi_data.py
Some checks failed
continuous-integration/drone/push Build is failing
2023-04-13 19:41:04 +02:00
c19f486670 Added qp_extract_cipsi_data.py
Some checks reported errors
continuous-integration/drone/push Build was killed
2023-03-21 17:31:53 +01:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
eginer
29230b175d added script_fci_tc.sh
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continuous-integration/drone/push Build was killed
2023-03-17 11:26:51 +01:00
eginer
edefcef1a3 added the get_fci_conv.sh script
Some checks reported errors
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2023-03-16 22:11:26 +01:00
ce868eab0a Added possible LIB file 2023-02-06 17:58:43 +01:00
7a4a524574 gitignore in include 2023-02-06 17:57:07 +01:00
2b82ad0d4f Fixing directories without NEED 2023-02-06 11:46:04 +01:00
19185c06f4 Add cipsi_save.sh 2022-04-11 23:55:17 +02:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
b16edd29e7 fixed error 2021-11-25 10:28:44 +01:00
7fcd03b911 comments 2021-11-23 15:00:54 +01:00
adc94fcb29 script to automatically add the omp irpf90 flags 2021-11-23 14:55:37 +01:00
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
bc567569d3 Fixed 2021-06-18 15:08:07 +02:00
e3d423b32b Introduced ninja tidy 2021-06-18 15:02:23 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
d3699eed5a Fix for LIB 2021-05-05 17:56:46 +02:00
2546cdd317 Add LIB files in plugins 2021-05-05 17:02:16 +02:00
Gilles Frison
6ecb8d1be6 added opam_installer_no_usr_bin.sh 2021-04-15 15:46:41 +02:00
1da715d8f2 Faster compilation 2020-12-15 18:40:37 +01:00
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
dabd9ee96f Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2020-11-20 09:31:25 +01:00
Thomas Applencourt
a6e70c1c5f
Fix space in size for EZFIO.cfg 2020-10-15 11:01:58 -05:00
Emmanuel Giner LCT
4fa1cdd4d2 Better regexp fon non-ascii files 2020-03-31 19:02:03 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
a4331ec6e4 Merge branch 'dev' into features_python3 2020-03-17 16:15:47 +01:00
22e54cecd1 Fixed broken filter_integrals in h_apply 2020-03-06 15:47:33 +01:00
ac35c8dbbb Added f77_zmq_free.h for gfortran 2020-03-05 14:19:43 +01:00
eac877dd44 Removed dead code 2020-02-26 23:30:38 +01:00
c22daadf40 Moving to Python3. 2020-01-27 22:30:01 +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
e98f745dba Removed install and uninstall from create_executables_list.sh 2019-05-28 15:39:09 +02:00
2702d3b023 removed eqv -> not 2019-05-15 16:13:41 +02:00
eginer
0b3c2804a2 added check_sym 2019-04-26 17:31:15 +02:00
148add1a73 Fix bug when a blank space precedes program 2019-04-01 18:02:34 +02:00
34f701f8cd Minor change in Python scripts 2019-03-20 12:43:32 +01:00
09eab3db06 Removed core 2019-03-13 15:49:57 +01:00
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
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00