Anthony Scemama
6b4b7afbe4
Merge branch 'macos' into dev-stable
2023-10-23 15:30:35 +02:00
Anthony Scemama
c44d624ceb
Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
Anthony Scemama
f9fdd1effd
python -> python3
2023-08-21 14:54:41 +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
551f664166
Merge branch 'io' into dev-stable
2023-04-21 15:45:32 +02:00
Anthony Scemama
e920be4587
python -> python3
2023-04-18 12:43:31 +02:00
Anthony Scemama
5b6ecfa564
Improve thread-safety
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2023-04-17 17:03:16 +02:00
450a80e307
fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00
ef3a52f54d
added write_pt_charges.py
2023-02-23 16:38:40 +01:00
766fabf1d2
point charges work
2023-02-07 12:50:33 +01:00
Anthony Scemama
a90b446beb
Fixed floating-point exceptions
2020-05-25 19:22:10 +02:00
Anthony Scemama
9c52a612dd
Interatomic distance
2020-05-25 09:29:57 +02:00
Anthony Scemama
c614cb3922
Fixed conversion
2020-05-15 15:12:39 +02:00
f65b7c0ead
minor name change
2019-12-09 12:16:48 -06:00
Anthony Scemama
46d61b4117
Added imaginary EZFIO arrays for one-e
2019-12-02 18:18:30 +01:00
2e32cd2267
changed some radiis for DFT
2019-08-30 20:00:29 +02:00
Anthony Scemama
bf96d8c0c8
Renamed disk_access_nuclear_repulsion
2019-07-23 14:54:03 +02:00
Anthony Scemama
96c17686b4
fixed bugs with dummy atom and becke grid
2019-05-28 18:49:21 +02:00
02968f569e
fixed bug for dummy atoms X
2019-03-27 12:56:32 +01:00
Anthony Scemama
24d9745056
Initial commit
2019-01-25 11:39:31 +01:00
Anthony Scemama
eginer