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Commit Graph

27 Commits

Author SHA1 Message Date
eginer
ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
e12f13598a Fixed HCore guess with spherical MOs 2023-02-15 16:26:33 +01:00
eginer
c341718982 fixed the 10.hf.bats 2023-02-07 13:23:00 +01:00
eginer
cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
92ac2d2eea Reset Huckel guess 2020-12-08 23:18:47 +01:00
008d1b9e8f Improved huckel guess 2020-12-08 20:37:20 +01:00
18e0818e9d Fixed tests 2020-11-11 16:54:41 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
6b2020d40d Orthogonalize MOs 2020-11-11 10:26:36 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
3ec31857f9 Try to fix travis NaN 2020-08-28 23:57:11 +02:00
811cdf86a6 updated tests 2020-05-26 11:00:35 +02:00
f536aea568 updated tests 2020-05-26 09:52:06 +02:00
bdc065a68f Fixing tests 2020-05-26 02:52:10 +02:00
a90b446beb Fixed floating-point exceptions 2020-05-25 19:22:10 +02:00
08089a4dad Introduced screening.irp.f 2020-05-12 18:48:51 +02:00
Emmanuel Giner
c4ded9dcfb added basis correction and test 2020-04-06 15:06:16 +02:00
Emmanuel Giner
f4fa819249 cleaning in dft 2020-03-30 17:40:24 +02:00
5d6805f926 Fixing tests 2020-02-05 14:27:28 +01:00
8af3e708ad Fixing tests 2020-02-05 13:11:04 +01:00
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
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
489f9bd969 Fixed hf_energy 2019-02-06 16:49:32 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00