AbdAmmar
398ca5ceb7
fixed bug in cpx polyn multip
2024-10-21 18:14:23 +02:00
AbdAmmar
ff63afa797
working on maney center problem in cgtos
2024-10-17 19:14:22 +02:00
AbdAmmar
8669b46de1
improv cpx erf calculation
2024-10-17 00:25:02 +02:00
AbdAmmar
6edaaef524
cosgtos -> cgtos
2024-10-14 13:36:09 +02:00
AbdAmmar
cd3c0cb1a9
improv cpx erf
2024-10-13 01:33:24 +02:00
AbdAmmar
23a242052d
few opt in cGTOs
2024-10-12 16:44:41 +02:00
Abdallah Ammar
7f57051739
Fixed cplx Boys fct for real arguments
2024-10-09 01:07:57 +02:00
682c408ae9
Set restore_symmetry and nullify to 10^-15
2024-09-27 16:07:25 +02:00
efcd7420ba
Precision in HF energy
2024-09-27 15:38:14 +02:00
f671c669f8
Use less memory in Cholesky
2024-06-17 18:13:45 +02:00
eginer
ce042fbd78
basis set correction with cholesky works for hf
2024-05-21 12:01:28 +02:00
AbdAmmar
a6c26a75e9
Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
2023-12-23 09:26:29 +01:00
Abdallah Ammar
6235c2015d
added non-sym diag for tc-rpa
2023-12-22 20:15:58 +01:00
d4d4393956
cas_ful -> cas_full
2023-11-11 16:13:23 +01:00
6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +02:00
AbdAmmar
b26f7e7fe6
Fixed Conflict
2023-09-15 11:37:11 +02:00
905d88529f
Reduced memory in cholesky SCF
2023-07-07 17:47:51 +02:00
eginer
bb23d6a5b5
Fixed the pt_charges bug:
...
+ added the pt_charges integrals to the usual v_ne
+ added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
2023-06-12 13:36:01 +02:00
caa11f20ea
Fixed singles when no beta exc
2023-06-10 11:56:07 +02:00
0330ac6ccc
4idx transformation with cholesky
2023-05-04 15:50:40 +02:00
c80ebe27b8
Introducing Cholesky-decomposed SCF
2023-04-28 11:39:53 +02:00
5fb6ed0180
Added JSON in FCI
2023-04-24 00:50:07 +02:00
94662d3da0
Introduced JSON
2023-04-21 15:11:50 +02:00
d64dfb3d59
Python -> Python3
2023-04-18 12:45:15 +02:00
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
