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Commit Graph

24 Commits

Author SHA1 Message Date
v1j4y
350067b5b3 S>0 runs. Need to check energy. 2022-06-18 17:31:44 +02:00
v1j4y
e27a2f4f18 Working on S > 0. 2022-06-18 12:24:30 +02:00
v1j4y
72a762c8e3 Frozen core is working !. Some cleaning in sigma-vector. 2022-06-17 22:41:20 +02:00
v1j4y
92be856e50 Frozen core is working. 2022-06-17 22:05:54 +02:00
v1j4y
6592f35daf Activated cfg based davidson. 2022-06-14 11:29:41 +02:00
31572fddc3 Prepared CFG H.Psi for Vijay
Some checks failed
continuous-integration/drone/push Build is failing
2022-06-10 14:28:55 +02:00
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
d84e3fa236 Dressed davidson with CSF 2022-01-28 20:16:01 +01:00
b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
54b01efc23 Removed do_csf : Bug 2021-06-07 16:02:42 +02:00
e751901fa8 Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic) 2021-06-01 10:35:33 +02:00
ae5c8e381b Deactivated CSF in Davidson: bug in n_CSF 2021-04-27 19:13:22 +02:00
b53bfe5e4c Only singlets work with S2 2021-04-17 02:15:34 +02:00
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
df215c3972 Only singlets use CSF 2021-04-17 01:38:50 +02:00
b87e87b740 First CSF davidson working 2021-02-17 14:59:25 +01:00
554579492b Added davidson without S2 2021-02-17 00:46:58 +01:00
1b6abd2601 clean eigenvectors in CI lapack diag 2020-11-11 12:24:32 +01:00
Kevin Gasperich
233f9d8f28 remove shift by S_z2_Sz (now included in diag_S_mat_elem) 2020-08-21 12:42:08 -05:00
1a1d73cd6c Message for S2 eigenvalues 2020-03-17 16:14:55 +01:00
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