6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +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
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
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
6b2020d40d
Orthogonalize MOs
2020-11-11 10:26:36 +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
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
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
