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Commit Graph

47 Commits

Author SHA1 Message Date
eginer
8a02620908 minor modif
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2023-10-12 16:15:17 +02:00
eginer
2b62bfc999 working on casscf_cipsi 2023-10-06 11:28:20 +02:00
2f6c7e4ba0 Update test in FCI
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continuous-integration/drone/push Build is failing
2023-06-11 12:19:39 +02:00
caa11f20ea Fixed singles when no beta exc
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continuous-integration/drone/push Build is failing
2023-06-10 11:56:07 +02:00
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
c8109a1f51 Fixing tests
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continuous-integration/drone/push Build is passing
2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
f7181971aa Fixed wrong plugin location 2021-07-28 17:51:28 +02:00
e0ce8d026b Fixed distributed PT2 2021-04-27 00:35:18 +02:00
76b10b9bf2 WIP 2021-01-12 14:23:33 +01:00
434a8f11ec Merge branch 'dev' into csf 2020-12-11 00:14:00 +01:00
a854d5a4c5 Moved seniority in CIPSI 2020-12-10 17:54:50 +01:00
ec874e2615 Added seniority keyword in cipsi 2020-12-10 10:43:17 +01:00
3713ca46ad Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
827a3976fc Fix travis 2020-10-26 16:43:17 +01:00
cbc33201a2 Test files 2020-10-25 13:45:34 +01:00
e9f1d7576a Removed error from type 2020-08-31 02:12:18 +02:00
7bde6f7451 Factorized pt2 data 2020-08-28 15:44:00 +02:00
e0f17d516b Introduced pt2_type 2020-08-28 14:45:20 +02:00
7cb492ef3c Norm -> Norm^2 2020-08-23 02:07:20 +02:00
47eef124ef Fixed test file 2020-02-05 16:49:59 +01:00
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
55736addf2 Update tests 2019-11-19 18:07:51 +01:00
4087f1ebbc Update fci tests 2019-10-29 18:00:09 +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
d8e28e4106 Merge branch 'dev' into dev-lct 2019-07-24 13:18:47 +02:00
3763767f77 Fix bug with deterministic PT2 2019-07-09 13:40:06 +02:00
2f340f4841 CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
e53e7585f9 Fixed rPT2 small bug 2019-06-04 11:15:43 +02:00
2a2d1050b5 Fixed tests 2019-05-27 19:03:58 +02:00
d1716a8994 Fixed tests 2019-05-27 18:11:21 +02:00
e6a42a950b Fixing travis 2019-05-27 12:08:51 +02:00
a145334269 Removed Core from qp_run 2019-03-13 14:44:21 +01:00
Anthony Scemama
8b22e38c9c
Develop (#15)
* 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

* Add print_ci_vector in tools (#11)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Merge develop-toto and manus (#12)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop toto (#13)

* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors

* Develop manus (#14)

* modified printing for rpt2

* Comment

* Fixed plugins

* Scripting for functionals

* Documentation

* 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

* some modifs

* modified gfortran_debug.cfg

* fixed automatization of functionals

* modified e_xc_general.irp.f

* minor modifs in ref_bitmask.irp.f

* modifying functionals

* rs_ks_scf and ks_scf compiles with the automatic handling of functionals

* removed prints

* fixed configure

* fixed the new functionals

* Merge toto

* modified automatic functionals

* Changed python into python2

* from_xyz suppressed

* Cleaning repo

* Update README.md

* Update README.md

* Contributors

* Update GITHUB.md

* bibtex
2019-03-07 16:29:06 +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
2016edd734 Added test 2019-02-05 22:15:29 +01:00
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
29ec5aeea3 Fixed tests 2019-01-27 22:12:25 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00