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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00
Commit Graph

85 Commits

Author SHA1 Message Date
43b83ee8e9 Better error message 2024-04-09 12:34:35 +02:00
00859876d5 Fixed read/write in qp_edit
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2024-03-18 17:53:22 +01:00
a29c67a738 Implemented #322
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2024-03-16 15:21:40 +01:00
4f296efb66 Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00
d4d4393956 cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00
6b4b7afbe4
Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
8b34372baa Merged erf modules, and moved mu_erf into hamiltonian module 2023-10-16 16:18:58 +02:00
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
cfd0c87505 Added script to import CHAMP Jastrow
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2023-09-26 13:59:03 +02:00
a493e15110 Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00
2c6bdd9bb9 Update EZFIO, and qp_import_trexio for UHF 2023-09-22 16:25:56 +02:00
c44d624ceb Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00
1e12eba42b Changed how libraries are handled 2023-09-19 14:43:42 +02:00
bb80a3c2a2 Minor fix in trexio import 2023-08-25 09:37:05 +02:00
f9fdd1effd python -> python3 2023-08-21 14:54:41 +02:00
caa11f20ea Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00
4cc8dae420 Improve 5idx
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2023-06-02 20:32:31 +02:00
3306d26e0e Fix import_trexio
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2023-05-31 11:47:53 +02:00
f0ad63966a Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
46e3faed3c allow no basis set
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2023-05-10 15:05:18 +02:00
52da1de877 qp_extract_cipsi_data.py uses qp_json 2023-05-10 12:54:02 +02:00
f314c5abc2 Added qp_json 2023-05-10 11:14:57 +02:00
64bfddbb00 Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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2023-04-24 10:48:21 +02:00
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
f66ee4343a Fixed minor bugs
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2023-04-18 16:02:43 +02:00
3632cb9c70 Fix -lzmq 2023-04-18 14:52:03 +02:00
6b4bf5b601 Raise error
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2023-04-18 14:41:08 +02:00
fd1494482f Fix create_executables_list.sh on Darwin 2023-04-18 11:37:26 +02:00
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
9c2fee6e1c Improve extract_data
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2023-04-14 12:39:17 +02:00
86ad99a753 Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00
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
4c0de615fb Fix qp_extract_cipsi_data.py 2023-04-13 19:36:39 +02:00
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00
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a38255cec9 added Hn.py 2023-03-28 12:43:15 +02:00
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7aee93997a added Hn.py
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2023-03-23 13:08:09 +01:00
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
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29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
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edefcef1a3 added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00
ce868eab0a Added possible LIB file 2023-02-06 17:58:43 +01:00
7a4a524574 gitignore in include 2023-02-06 17:57:07 +01:00
2b82ad0d4f Fixing directories without NEED 2023-02-06 11:46:04 +01:00
19185c06f4 Add cipsi_save.sh 2022-04-11 23:55:17 +02:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00