10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 10:03:47 +01:00
Commit Graph

43 Commits

Author SHA1 Message Date
c19f486670 Added qp_extract_cipsi_data.py 2023-03-21 17:31:53 +01:00
eginer
29230b175d added script_fci_tc.sh 2023-03-17 11:26:51 +01:00
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
Emmanuel Giner
173ea9eab1 minor modifs in print_wf.irp.f 2022-02-15 11:02:39 +01:00
bc71a23ffb Bug in molden + bug in print 2022-01-04 12:53:34 +01:00
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
3b3f7a7de9 Added truncate_wf 2021-12-05 22:45:50 +01:00
FiletoRodriguez
8c52190648 added src/tools/save_natorb_no_ref.irp.f 2021-11-30 15:35:19 +01:00
Emmanuel Giner
8a7d6444ab removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
Emmanuel Giner
4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Emmanuel Giner
233fa3e9bc added fcidump_pyscf.irp.f 2021-07-01 16:14:58 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
882d8ee350 Improved print_energy 2021-03-31 01:47:38 +02:00
Emmanuel Giner
c1669181b2 minor changes 2021-03-15 17:40:37 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
Emmanuel Giner
c545098af0 added tools/huckel_guess.irp.f 2020-10-19 12:20:14 +02:00
Emmanuel Giner
03445e1a6e added hcore_guess in tools 2020-09-11 12:53:06 +02:00
42b74b743f Stupid typo 2020-09-03 09:27:24 +02:00
6f61e50ba5 Merge branch 'master' into dev 2020-09-02 18:53:35 +02:00
25663a89cd Fixed print_energy 2020-07-14 15:23:53 +02:00
amandadumi
dc0d668f38 changing molden 'Atoms' label to match coordinate units 2020-06-16 10:57:24 -04:00
4ccb17a5dd Cleaned mo_get for multiple integrals 2020-05-28 11:57:12 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
b4d6ffeffa en - ne 2020-03-24 09:32:16 +01:00
eac877dd44 Removed dead code 2020-02-26 23:30:38 +01:00
3cf55e2676 print_energy.irp.f 2020-02-26 15:58:14 +01:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
68fa6c332e minor modifs 2019-10-21 17:32:38 +02:00
Emmanuel Giner
62f82b03c0 OPENMP TWO-RDM 2019-07-05 10:31:02 +02:00
5cb411d364 Add energy components 2019-06-17 09:39:05 +02:00
6479c294e8 Updated documentation 2019-06-15 00:29:13 +02:00
Emmanuel Giner LCT
cc578279e7 added rotate mos 2019-05-09 23:58:36 +02:00
eginer
0d2a2fe327 pseudo check of the symmetry 2019-04-26 17:56:57 +02:00
Emmanuel Giner
400427157d added the definition of the input density in the AO basis 2019-04-09 00:10:01 +02:00
eginer
1f647c595d added swap_mos.irp.f 2019-03-11 12:22:44 +01:00
Emmanuel Giner
8705a7d5f7 added sort_by_fock_energies.irp.f 2019-03-08 18:12:15 +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
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +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