LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity
1,839 Commits 30 Branches 18 Tags 80 MiB
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67 Commits

Author SHA1 Message Date
Anthony Scemama
f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
Anthony Scemama
caa11f20ea Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00
Anthony Scemama
4cc8dae420 Improve 5idx
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2023-06-02 20:32:31 +02:00
Anthony Scemama
3306d26e0e Fix import_trexio
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2023-05-31 11:47:53 +02:00
Anthony Scemama
f0ad63966a Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00
Anthony Scemama
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
Anthony Scemama
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
Anthony Scemama
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
Anthony Scemama
46e3faed3c allow no basis set
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2023-05-10 15:05:18 +02:00
Anthony Scemama
52da1de877 qp_extract_cipsi_data.py uses qp_json 2023-05-10 12:54:02 +02:00
Anthony Scemama
f314c5abc2 Added qp_json 2023-05-10 11:14:57 +02:00
Anthony Scemama
64bfddbb00 Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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2023-04-24 10:48:21 +02:00
Anthony Scemama
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
Anthony Scemama
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
Anthony Scemama
6b4bf5b601 Raise error
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2023-04-18 14:41:08 +02:00
Anthony Scemama
9c2fee6e1c Improve extract_data
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2023-04-14 12:39:17 +02:00
Anthony Scemama
86ad99a753 Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00
Anthony Scemama
d23227eb7e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-13 19:36:45 +02:00
Anthony Scemama
4c0de615fb Fix qp_extract_cipsi_data.py 2023-04-13 19:36:39 +02:00
Anthony Scemama
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00
eginer
a38255cec9 added Hn.py 2023-03-28 12:43:15 +02:00
eginer
7aee93997a added Hn.py
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2023-03-23 13:08:09 +01:00
Anthony Scemama
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
Anthony Scemama
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
eginer
29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
eginer
edefcef1a3 added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00
Anthony Scemama
ce868eab0a Added possible LIB file 2023-02-06 17:58:43 +01:00
Anthony Scemama
7a4a524574 gitignore in include 2023-02-06 17:57:07 +01:00
Anthony Scemama
2b82ad0d4f Fixing directories without NEED 2023-02-06 11:46:04 +01:00
Anthony Scemama
19185c06f4 Add cipsi_save.sh 2022-04-11 23:55:17 +02:00
Anthony Scemama
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Anthony Scemama
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
ydamour
b16edd29e7 fixed error 2021-11-25 10:28:44 +01:00
ydamour
7fcd03b911 comments 2021-11-23 15:00:54 +01:00
ydamour
adc94fcb29 script to automatically add the omp irpf90 flags 2021-11-23 14:55:37 +01:00
ydamour
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
Anthony Scemama
ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
Anthony Scemama
bc567569d3 Fixed 2021-06-18 15:08:07 +02:00
Anthony Scemama
e3d423b32b Introduced ninja tidy 2021-06-18 15:02:23 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
Anthony Scemama
d3699eed5a Fix for LIB 2021-05-05 17:56:46 +02:00
Anthony Scemama
2546cdd317 Add LIB files in plugins 2021-05-05 17:02:16 +02:00
Gilles Frison
6ecb8d1be6 added opam_installer_no_usr_bin.sh 2021-04-15 15:46:41 +02:00
Anthony Scemama
1da715d8f2 Faster compilation 2020-12-15 18:40:37 +01:00
Anthony Scemama
ab9cef136a Removed etc/ninja 2020-12-04 10:49:39 +01:00
Anthony Scemama
dabd9ee96f Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2020-11-20 09:31:25 +01:00
Thomas Applencourt
a6e70c1c5f
Fix space in size for EZFIO.cfg 2020-10-15 11:01:58 -05:00
Emmanuel Giner LCT
4fa1cdd4d2 Better regexp fon non-ascii files 2020-03-31 19:02:03 +02:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00