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Commit Graph

11 Commits

Author SHA1 Message Date
6a56ed9eb3 Contributors 2019-03-07 15:12:02 +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
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
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
5839f66aad modif TODO 2019-02-11 15:52:49 +01:00
eginer
981b563177 added dft_one_e/README.rst 2019-02-04 13:14:05 +01:00
eginer
9762b51df5 added new feature for new dft functionals 2019-01-29 18:49:25 +01:00
eginer
3315d9855d added dft_one_e 2019-01-29 16:13:43 +01:00