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qp2
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39 Commits

Author SHA1 Message Date
Anthony Scemama 88cffcb269 Force MOs to be on axes. Nice for atoms
continuous-integration/drone/push Build is failing Details
2024-04-05 17:51:48 +02:00
eginer 8e6894b7bd Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
2024-03-22 14:57:04 +01:00
eginer 9d3743e530 added some providers and the first tutorial for plugins 2024-03-22 14:56:39 +01:00
Anthony Scemama 1839809432 Introduced all_shells_closed 2024-03-20 09:20:11 +01:00
Anthony Scemama 7670941650 sleep 2023-08-30 15:21:21 +02:00
Yann Damour 4b9b2a2560 update ROHF F matrix with gamess parametrization 2023-06-08 10:49:06 +02:00
Anthony Scemama 5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
Anthony Scemama 5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama 94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
Emmanuel Giner 96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Emmanuel Giner 4a6f7a3a92 added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
Anthony Scemama 610304c37a Accelerate HF 2021-03-22 09:25:36 +01:00
Anthony Scemama 2465b1b91d Comment to optimize DIIS 2021-03-21 10:26:03 +01:00
Anthony Scemama 8c4e5a3b15 HF 2021-03-01 13:15:21 +01:00
Anthony Scemama 92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
Anthony Scemama e767d52725 Avoid possible divisions by zero 2020-12-08 22:33:52 +01:00
Anthony Scemama 008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
Anthony Scemama 18e0818e9d Fixed tests 2020-11-11 16:54:41 +01:00
Anthony Scemama 7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
Anthony Scemama 6b2020d40d Orthogonalize MOs 2020-11-11 10:26:36 +01:00
Anthony Scemama 69dfa85277 Moved parameter of EZFIO 2020-11-11 01:55:57 +01:00
Anthony Scemama 6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
Anthony Scemama 202d00ca3a minor change 2020-09-02 17:09:19 +02:00
Anthony Scemama 13abddef2d Orthogonalized PT2 2020-08-31 23:31:10 +02:00
Anthony Scemama 614cf3b318 Fixed NaN bug in DIIS 2020-08-31 11:37:00 +02:00
Anthony Scemama 811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
Anthony Scemama 465737c85a DIIS stability 2020-05-25 23:34:51 +02:00
Anthony Scemama a460863632 DIIS stability 2020-05-25 23:32:23 +02:00
Anthony Scemama 5803482a60 Fixed NaN in SCF 2020-05-25 23:27:38 +02:00
Anthony Scemama a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
Anthony Scemama 75891f14b7 Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
Anthony Scemama fa258a9bf0 Merge localhost:qp2 into dev 2020-03-06 13:57:08 +01:00
Anthony Scemama 2d81db3911 More stable SCF 2020-03-06 13:55:37 +01:00
Anthony Scemama 5951d4338a More robust SCF 2020-03-06 13:36:46 +01:00
Anthony Scemama f4e305c0a4 Doc' 2019-03-13 15:56:44 +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
Anthony Scemama f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama 24d9745056 Initial commit 2019-01-25 11:39:31 +01:00