a6c26a75e9
Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
2023-12-23 09:26:29 +01:00
6235c2015d
added non-sym diag for tc-rpa
2023-12-22 20:15:58 +01:00
Anthony Scemama
d4d4393956
cas_ful -> cas_full
continuous-integration/drone/push Build is failing
Details
2023-11-11 16:13:23 +01:00
Anthony Scemama
6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +02:00
b26f7e7fe6
Fixed Conflict
2023-09-15 11:37:11 +02:00
Anthony Scemama
905d88529f
Reduced memory in cholesky SCF
2023-07-07 17:47:51 +02:00
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
Anthony Scemama
caa11f20ea
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
Details
2023-06-10 11:56:07 +02:00
Anthony Scemama
0330ac6ccc
4idx transformation with cholesky
2023-05-04 15:50:40 +02:00
Anthony Scemama
c80ebe27b8
Introducing Cholesky-decomposed SCF
continuous-integration/drone/push Build is failing
Details
2023-04-28 11:39:53 +02:00
Anthony Scemama
5fb6ed0180
Added JSON in FCI
2023-04-24 00:50:07 +02:00
Anthony Scemama
94662d3da0
Introduced JSON
2023-04-21 15:11:50 +02:00
Anthony Scemama
d64dfb3d59
Python -> Python3
2023-04-18 12:45:15 +02:00
ef3a52f54d
added write_pt_charges.py
2023-02-23 16:38:40 +01:00
Anthony Scemama
9755fb812c
Merge branch 'master' into dev-stable
2023-02-15 16:42:51 +01:00
Anthony Scemama
e12f13598a
Fixed HCore guess with spherical MOs
continuous-integration/drone/push Build is failing
Details
2023-02-15 16:26:33 +01:00
c341718982
fixed the 10.hf.bats
continuous-integration/drone/push Build is failing
Details
2023-02-07 13:23:00 +01:00
cf0c8e75ae
added point charges test
2023-02-07 13:13:14 +01:00
Anthony Scemama
92ac2d2eea
Reset Huckel guess
2020-12-08 23:18:47 +01:00
Anthony Scemama
008d1b9e8f
Improved huckel guess
2020-12-08 20:37:20 +01:00
Anthony Scemama
18e0818e9d
Fixed tests
2020-11-11 16:54:41 +01:00
Anthony Scemama
7c100a1a2d
Symmetry
2020-11-11 15:51:19 +01:00
Anthony Scemama
6b2020d40d
Orthogonalize MOs
2020-11-11 10:26:36 +01:00
Anthony Scemama
6c930b70f5
Added restoration of symmetry
2020-11-11 01:12:52 +01:00
Anthony Scemama
3ec31857f9
Try to fix travis NaN
2020-08-28 23:57:11 +02:00
Anthony Scemama
811cdf86a6
updated tests
2020-05-26 11:00:35 +02:00
Anthony Scemama
f536aea568
updated tests
2020-05-26 09:52:06 +02:00
Anthony Scemama
bdc065a68f
Fixing tests
2020-05-26 02:52:10 +02:00
Anthony Scemama
a90b446beb
Fixed floating-point exceptions
2020-05-25 19:22:10 +02:00
Anthony Scemama
08089a4dad
Introduced screening.irp.f
2020-05-12 18:48:51 +02:00
c4ded9dcfb
added basis correction and test
2020-04-06 15:06:16 +02:00
f4fa819249
cleaning in dft
2020-03-30 17:40:24 +02:00
Anthony Scemama
5d6805f926
Fixing tests
2020-02-05 14:27:28 +01:00
Anthony Scemama
8af3e708ad
Fixing tests
2020-02-05 13:11:04 +01:00
Anthony Scemama
a812993d8c
Fixed tests
2020-02-05 11:48:44 +01:00
40239f100c
Merge alors
2019-10-24 13:56:53 +02:00
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
489f9bd969
Fixed hf_energy
2019-02-06 16:49:32 +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
AbdAmmar
Anthony Scemama