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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 15:03:37 +01:00
Commit Graph

1464 Commits

Author SHA1 Message Date
9c361c8838 Cleaning repo 2019-03-07 14:39:25 +01:00
79748da843 from_xyz suppressed 2019-03-07 14:15:49 +01:00
4ba8ad7b47 Changed python into python2 2019-03-07 14:12:47 +01:00
Anthony Scemama
c65ecce327
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
2019-03-07 14:05:50 +01:00
Anthony Scemama
1b1027765a
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
2019-03-07 13:24:00 +01:00
Anthony Scemama
81bc60eb58
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
2019-03-06 14:12:55 +01:00
Anthony Scemama
347e918a4a 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
2019-03-04 10:40:50 -06:00
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
ca4f8ebdca
Fixed energies of non-expected s2 (#9)
* Moved diag_algorithm in Davdison
2019-02-22 17:59:19 +01:00
Anthony Scemama
f5ecf72f5c
Develop manus (#8)
* 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

* improved qp_e_conv_fci

* 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

* Delete mo_energy_expval.irp.broken

* bug fixed by peter

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst
2019-02-21 10:50:02 +01:00
Emmanuel Giner
acf153a84e updated cipsi 2019-02-21 10:41:25 +01:00
Anthony Scemama
cc21e47348
Update quickstart.rst 2019-02-21 10:37:04 +01:00
Anthony Scemama
2435af3e45
Update quickstart.rst 2019-02-21 10:36:06 +01:00
Anthony Scemama
ec94d7f4ef
Update links.rst 2019-02-21 10:18:26 +01:00
Anthony Scemama
23f4b8087c
Update e_xc_new_func.irp.f 2019-02-21 10:05:57 +01:00
Anthony Scemama
0172523e59
Update README.rst 2019-02-21 10:04:56 +01:00
Anthony Scemama
2783eabec3
Merge branch 'develop' into develop-manus 2019-02-21 09:33:21 +01:00
Anthony Scemama
c702cd64c7
Merge branch 'master' into develop-manus 2019-02-21 09:28:50 +01:00
e347ea6303 Fixed bug with zero beta electrons 2019-02-20 11:24:38 +01:00
eginer
ee20f8ede1 bug fixed by peter 2019-02-18 15:11:17 +01:00
Anthony Scemama
f6e5b4aeef
Delete mo_energy_expval.irp.broken 2019-02-18 15:05:38 +01:00
667ad773f9 Comments in selection 2019-02-14 23:13:23 +01:00
eginer
1e35816a61 merged 2019-02-11 21:03:44 +01:00
eginer
598cae71cf fixed the vxc smashed for pbe sr and normal 2019-02-11 21:02:02 +01:00
eginer
f618ae125a fixed potential pbe 2019-02-11 20:37:45 +01:00
eginer
025ecdf405 trying to improve sr PBE 2019-02-11 19:38:31 +01:00
eginer
0e530b9ad3 improved pot pbe 2019-02-11 18:39:43 +01:00
eginer
a298349f8a fixed DFT potential for n_states gt 1 2019-02-11 17:04:44 +01:00
eginer
bdb1a76855 Merge branch 'master' of https://github.com/QuantumPackage/qp2 2019-02-11 15:52:59 +01:00
eginer
5839f66aad modif TODO 2019-02-11 15:52:49 +01:00
0aa10ac979 Fixed completion in qp_create 2019-02-11 10:45:16 +01:00
407ab27ff2 Added variance_max 2019-02-11 10:44:52 +01:00
d82042182a Typos 2019-02-08 09:44:16 +01:00
ee63bd019d Doc 2019-02-06 18:24:51 +01:00
eginer
f1fe33a8fb improved qp_e_conv_fci 2019-02-06 18:22:08 +01:00
e11b04e519 Added gmp installation in configure 2019-02-06 18:14:20 +01:00
1097b4489b Thesis Yann 2019-02-06 17:41:34 +01:00
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
eginer
c3aa9dbe3b Merge branch 'master' into develop 2019-02-06 15:30:18 +01:00
eginer
977ccbad29 merge 2019-02-06 15:29:28 +01:00
eginer
4759309d11 Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop 2019-02-06 15:27:59 +01:00
2016edd734 Added test 2019-02-05 22:15:29 +01:00
9babb038dc Fixed davidson ZMQ termination 2019-02-05 18:44:03 +01:00
5a8a4fb37e Fixed wrong Assert 2019-02-05 18:31:11 +01:00
e7267463c8 Fixed u0Hu0 2019-02-05 12:02:50 +01:00
60255980e9 Mono -> Single 2019-02-04 23:51:09 +01:00
37fe028626 Fixed travis 2019-02-04 23:23:08 +01:00
eginer
6ffdccb26d added source/programmers_guide/new_ks.rst 2019-02-04 19:43:39 +01:00
75b50cf4d6 Fixed Travis 2019-02-04 19:33:15 +01:00
54c4b15324 Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop 2019-02-04 18:29:02 +01:00