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
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
acab743773
Distributed only when Ndet > 100 000
2019-02-04 18:21:21 +01:00
eginer
44b9318bae
added README.rst in new_functionals
2019-02-04 16:13:42 +01:00
915217bc15
Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop
2019-02-04 15:43:42 +01:00
ba3c3ab7e1
Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
2019-02-04 15:40:32 +01:00
f37f7ae87a
Removed SOP as default
2019-02-04 15:40:24 +01:00
df3a4fce2b
Optimized communications
2019-02-04 13:20:24 +01:00
