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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Commit Graph

138 Commits

Author SHA1 Message Date
AbdAmmar
6fa207a9fb Boys & Handy Jastrow: OK 2024-02-16 16:45:54 +01:00
Abdallah Ammar
9dc8c0653d added Boys & Handy's Jastrow 2024-02-15 20:37:56 +01:00
AbdAmmar
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-02-04 19:57:03 +01:00
AbdAmmar
da2ee20723 added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
AbdAmmar
824336d939
Update README.md 2024-02-04 13:30:55 +01:00
AbdAmmar
acd26fdeb0 doc for Mu_Nu 2024-02-04 13:29:10 +01:00
AbdAmmar
c9caec5f7e added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
AbdAmmar
9e1b2f35d3 added Charge_Harmonizer for numerical integrals 2024-02-01 08:57:07 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv
Some checks failed
continuous-integration/drone/push Build is failing
2024-01-26 19:50:18 +01:00
AbdAmmar
3cab869c2d optim in 1e-Jastrow 2024-01-25 22:12:26 +01:00
Emmanuel Giner LCT
d35131967c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-01-25 14:43:29 +01:00
AbdAmmar
9b2ba694d9 Improved AosxAos representations of 1e-Jastrow 2024-01-24 19:25:17 +01:00
AbdAmmar
bb8dd171b8 Charge_Harmonizer_AO: OK 2024-01-23 13:25:16 +01:00
AbdAmmar
ba73d91fd3 AOs deb 2024-01-18 12:10:49 +01:00
AbdAmmar
8534b5c104 fixed bug for env_type = None 2024-01-17 19:23:24 +01:00
Abdallah Ammar
35a773ef7e j1e + j2e added properly 2024-01-17 11:10:28 +01:00
AbdAmmar
bab59335f3 debuging 1e-Jastrow 2024-01-17 06:11:06 +01:00
AbdAmmar
3dd43d5bba fit of j1e in AO basis looks very different 2024-01-17 01:59:15 +01:00
AbdAmmar
430606a617 added fit 1e-Jastrow on AOs 2024-01-16 23:10:44 +01:00
AbdAmmar
7bcc963a32 homogenisation avec qmch=chem 2024-01-16 19:07:20 +01:00
AbdAmmar
2f40ff5776
Update README.md 2024-01-16 01:13:44 +01:00
AbdAmmar
ea67ba8632
Update README.md 2024-01-16 00:08:46 +01:00
AbdAmmar
da7edff3b7 added README for Jastrow 2024-01-16 00:02:25 +01:00
AbdAmmar
c3c65927ca added charge-harmonizer one-body Jastrow 2024-01-15 23:35:26 +01:00
AbdAmmar
fbcd70db2c hamiltonian -> jastrow 2024-01-15 19:02:05 +01:00
AbdAmmar
b4ba0eda6f new keywords for Jastrow 2024-01-15 12:05:26 +01:00
AbdAmmar
ef60141fbf new keywords for Jastrow 2024-01-15 12:02:38 +01:00
AbdAmmar
bc1957c45a print angles for tc-scf 2023-12-28 17:14:12 +01:00
AbdAmmar
e3beae681b handling degerated vectors correctly for bi-orthogonality 2023-12-23 16:35:08 +01:00
AbdAmmar
368450f72b few modif in tc-scf 2023-12-23 12:32:02 +01:00
AbdAmmar
a6c26a75e9 Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf 2023-12-23 09:26:29 +01:00
d4d4393956 cas_ful -> cas_full
Some checks failed
continuous-integration/drone/push Build is failing
2023-11-11 16:13:23 +01:00
bcdc172aec Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-11-10 14:34:25 +01:00
c41737b494 Fixing compilation 2023-11-07 11:12:10 +01:00
22ed2e8baf Fixed configure problem 2023-11-07 10:40:56 +01:00
b95c8142a5 Moved many modules in plugins/local for quicker installation 2023-11-07 10:27:34 +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
f4efe0009a Added missing gitignore files 2019-01-25 16:40:01 +01:00