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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-12 08:23:39 +01:00
Commit Graph

48 Commits

Author SHA1 Message Date
bae76e9243 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:57 +02:00
ec282e5b5d Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-10-26 15:06:40 +02:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
eginer
a64d02ab42 trying to work on natorb
Some checks failed
continuous-integration/drone/push Build is failing
2023-10-11 15:45:51 +02:00
2bd1a07b6c Fix zcat 2023-04-18 15:55:43 +02:00
5e555a2696 Update qpsh for Darwin 2023-04-18 14:34:11 +02:00
6a47bb309d Add python bash in bin 2023-04-18 12:47:54 +02:00
b2a593dd2f Improved zcat 2023-04-18 11:28:44 +02:00
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
d73347b7b4 Help message in qp_set_frozen_core 2023-02-06 13:45:27 +01:00
ed5419390c Update for bats 1.7 2023-02-06 13:42:20 +01:00
28549bf042 Clean MOs for TCSCF in qp_reset 2023-02-06 13:39:16 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
eginer
980b48d906 added the possibility to unset frozen core orbitals 2022-03-07 16:36:35 +01:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
a07b27411a Merge branch 'master' into dev 2022-01-25 22:41:01 +01:00
8c39fffd4c Upgrade to resultsFile v2.3 2021-12-20 19:05:13 +01:00
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
23e8789df6 Update occ_num in qp_convert_output_to_ezfio 2021-10-12 15:55:44 +02:00
4ddbe39338 Added qp_gaussian 2021-07-11 02:18:35 +02:00
b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
7fa1527a3d Move restore_symm keyword 2021-05-16 01:32:55 +02:00
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
c614cb3922 Fixed conversion 2020-05-15 15:12:39 +02:00
b8a29beaf6 Fixed qp_reset #97 2020-04-14 15:18:10 +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
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
4572aa1661 Added qp_basis 2020-02-04 19:30:04 +01:00
c22daadf40 Moving to Python3. 2020-01-27 22:30:01 +01:00
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
b5111d0f62 Update documentation and qp_set_frozne_core 2019-05-28 10:23:50 +02:00
7ddc21ee5b Deterministic PT2 for < 1000 dets 2019-05-27 12:08:51 +02:00
81a3997853 Added flag for small/large core 2019-05-27 12:08:50 +02:00
Emmanuel Giner
6352e442ca added qp_set_frozen_large_core 2019-04-09 16:03:54 +02:00
c180a534d7 Cleaning code for qp_plugins download for git repo 2019-03-23 20:05:29 +01:00
43f921fffb Add the posiblity to set custom name when we download git repo 2019-03-23 13:26:29 +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
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
102084fa59 Add support for symbolic link which target qpsh 2019-01-28 11:32:06 +01:00
32d0d5eb1c Fixing qp_export 2019-01-26 01:51:22 +01:00
2c4aa08edb Fixing qp_export 2019-01-26 01:48:32 +01:00
2172a8cc3f Fixed qp_export 2019-01-26 00:56:59 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00