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Commit Graph

14 Commits

Author SHA1 Message Date
Kevin Gasperich
e028e0dd11 resolved merge conflicts 2020-09-01 11:43:27 -05:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
Kevin Gasperich
ff9760b136 fixed wrong type 2020-07-29 14:12:38 -05:00
Kevin Gasperich
4349e13c93 minor change in handling of calls to diagonalize_ci 2020-07-10 14:06:39 -05:00
Kevin Gasperich
464a6d70c4 resolved dev kpts merge 2020-06-16 10:38:27 -05:00
Kevin Gasperich
12e9c88d71 fixed array size 2020-04-16 09:06:29 -05:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
Kevin Gasperich
7145a7d916 fixed wrong types 2020-03-06 09:00:30 -06:00
Kevin Gasperich
d6fb0f63fe complex cleanup 2020-03-04 18:20:03 -06:00
Kevin Gasperich
17b9b423a9 working on complex cipsi 2020-02-27 18:46:22 -06:00
Kevin Gasperich
6b3593bf74 complex diagonalize_ci 2020-02-26 13:14:25 -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
dd14a4f50d Better handling of pt2 tasks 2019-02-03 17:30:28 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00