LCPQ/qp2
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1,773 Commits 30 Branches 18 Tags 79 MiB
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31 Commits

Author SHA1 Message Date
Abdallah Ammar
5a5071f248 fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
eginer
2c1812e5ca fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00
eginer
5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
eginer
8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
eginer
4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
Emmanuel Giner
a65902aa33 fixed bug in Laplacians 2022-01-25 18:20:03 +01:00
Emmanuel Giner
699f655b89 added int grad 2021-10-25 10:35:22 +02:00
Emmanuel Giner
181636e8a5 added some gradients of mos transposed 2021-06-18 15:16:59 +02:00
Emmanuel Giner
b75ee98597 added other transposed gradients of AOs 2021-06-11 16:19:32 +02:00
Emmanuel Giner
ca2b58b495 fixed two rdms 2021-06-03 14:57:45 +02:00
Emmanuel Giner
4a6f7a3a92 added some stuffs for foboscf 2021-04-08 20:37:17 +02:00
Emmanuel Giner
5b8580fe2d some cleaning 2021-01-02 15:40:03 +01:00
Emmanuel Giner
2c33bca408 minor changes 2020-10-28 11:24:32 +01:00
Emmanuel Giner
01b1ee3273 fixed bug in laplacians 2020-10-07 11:03:23 +02:00
Emmanuel Giner
ee267e27e9 minor modifs 2020-09-21 15:38:26 +02:00
Emmanuel Giner LCT
6db77c320b parallel sections for dft_utils_in_r 2020-04-05 13:58:17 +02:00
Emmanuel Giner
192854f771 minor cleaning in dft_utils_in_r 2020-03-27 18:06:31 +01:00
Emmanuel Giner
50123076a0 cleaning and renamed a lot of stuffs in dft and density matrices 2020-03-23 01:19:30 +01:00
Emmanuel Giner
26474d9c46 cleaning in dft_utils_in_r 2020-03-22 21:59:21 +01:00
Emmanuel Giner LCT
2e32cd2267 changed some radiis for DFT 2019-08-30 20:00:29 +02:00
Emmanuel Giner LCT
a6bff0220f added kinetic density 2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72 added scan functional 2019-06-13 15:58:04 +02:00
Emmanuel Giner LCT
71c186e67a added gradients of the squared of the total density 2019-06-04 19:35:09 +02:00
Emmanuel Giner LCT
76ead1cdfb added ec_lyp 2019-05-28 19:31:47 +02:00
Emmanuel Giner LCT
35cdb13bd4 added some stuffs for getting the bielec integrals 2019-05-20 08:54:39 +02:00
Emmanuel Giner
02968f569e fixed bug for dummy atoms X 2019-03-27 12:56:32 +01:00
Emmanuel Giner
b60c235623 added no core densities 2019-03-19 17:09:36 +01:00
Emmanuel Giner
e124406413 bug fixed in dev-lct 2019-03-12 16:27:48 +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
Anthony Scemama
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
Anthony Scemama
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00