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Commit Graph

47 Commits

Author SHA1 Message Date
eginer
a7a43dafb6 modified the doc according to the new path of tuto plugin
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2024-03-25 17:02:28 +01:00
eginer
e0af6d8425 added properly the first tuto!
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continuous-integration/drone/push Build is failing
2024-03-22 17:29:32 +01:00
eginer
dd2f0a2c07 added the introduction to the plugins tutorial 2024-03-22 16:30:08 +01:00
c63b69e8da Fixing ReadtheDocs
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2024-03-20 16:12:34 +01:00
df9299c661 Updated documentation 2024-03-20 16:06:44 +01:00
da344f6bcd Fix documentation
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continuous-integration/drone/push Build is passing
2023-01-26 12:46:01 +01:00
84eb08f838
Merge pull request #152 from QuantumPackage/bugfix
Bugfix
2021-04-17 00:11:31 +02:00
0ffc173b0b Fixed 2rdm compilation 2021-01-25 10:21:25 +01:00
vijay
721f3d668a
Typos corrected. 2020-12-16 09:00:19 +01:00
21d42dc7d7 Update documentation 2020-12-06 22:58:30 +01:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
4572aa1661 Added qp_basis 2020-02-04 19:30:04 +01:00
197b1b8af7 Updated papers 2020-01-06 09:40:35 +01:00
35f7b26ec5 Fixed bug in get_d0 2019-10-29 12:15:20 +01:00
304c682a60
Biblio (#66) 2019-10-17 23:50:42 +02:00
4f332ee494
Fixed 6-31G and quickstart (#65)
* Fixed 6-31 basis sets

* Bug in quickstart
2019-10-01 10:38:29 +02:00
2d61610022
Biblio (#64)
* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois

* 2 papers
2019-09-10 16:49:08 +02:00
6d9cb6ea05
Merge branch 'master' into bugfix 2019-09-02 17:25:53 +02:00
2b0f3282f8
Biblio (#62)
* Update biblio

* Update paper

* Journal missing in research.bib

* Added paper

* Fixed Pierre Francois
2019-09-02 10:12:09 +02:00
b0ed52c0b0
Biblio (#61) 2019-08-28 13:05:54 +02:00
44a0c4a833 Merge branch 'master' into dev-lcpq 2019-08-21 16:31:15 +02:00
3bd85aec2d Merge branch 'master' into dev-lcpq 2019-08-19 20:17:50 +02:00
f4f75509db
Biblio (#58)
* Update biblio

* Update paper

* Journal missing in research.bib
2019-08-19 20:16:33 +02:00
fcade8c8f7
Fixed installation issues with OPAM
* Changed native into SSE4.2 in gfortran.cfg

* Fixed rm opam_installer

* Fixing opam installation

* Introduce NO_CACHE in configure for daily test
2019-08-19 20:11:39 +02:00
cd2b606daa
Biblio (#57)
* Update biblio

* Update paper
2019-08-19 18:57:43 +02:00
9fcdf9125b Merge branch 'bugfix' into dev-lcpq 2019-08-19 18:40:42 +02:00
b65400c544
Update biblio (#55) 2019-08-19 13:14:01 +02:00
133a05c683 Merge branch 'dev' into dev-lcpq 2019-07-24 13:18:23 +02:00
d9a88399d1 Merge branch 'master' into dev 2019-07-09 17:15:41 +02:00
3967b197fa Biblio 2019-07-03 08:29:59 +02:00
ecf8e0bb96 Biblio 2019-06-24 09:08:34 +02:00
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
6479c294e8 Updated documentation 2019-06-15 00:29:13 +02:00
51f81843a6 Updated documentation 2019-06-15 00:20:35 +02:00
da0ce1e11f Added bibtex entry 2019-06-11 10:47:03 +02:00
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
de5f962429 research.bib 2019-05-27 12:08:51 +02:00
7fa6dc9334 Updated research.bib 2019-03-13 16:04:00 +01:00
f495350af0 Typo 2019-03-07 18:24:38 +01:00
c527a2bd29 Documentation 2019-03-07 18:20:37 +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
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
8e6603c85a Forgot files 2019-01-29 18:28:15 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
f830999041 Included documentation 2019-01-25 14:54:38 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00