LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00
Code Releases Activity
1,418 Commits 30 Branches 18 Tags 79 MiB
57e592870c
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1418 Commits

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Author SHA1 Message Date
eginer
57e592870c added tc_bi_ortho 2022-10-05 17:01:27 +02:00
eginer
8c51af6c5a added tc_scf 2022-10-05 16:04:49 +02:00
eginer
bdce53d8b1 added many files and did a lot of documentation for bi-ortho scf
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2022-10-05 00:05:22 +02:00
eginer
b3f425f57e Merge branch 'cleaning_dft' into dev-tc 2022-10-03 14:31:30 +02:00
eginer
d09e3e7308 minor modifs to merge
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2022-09-30 16:22:18 +02:00
eginer
7c1c761ea8 Merge branch 'AbdAmmar-dev' into cleaning_dft 2022-09-30 15:27:55 +02:00
eginer
49acd2e2bf merged with Abdallah 2022-09-30 15:27:43 +02:00
Anthony Scemama
447807623f
Merge pull request #210 from QuantumPackage/cleaning_dft
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Cleaning dft
 2022-09-29 14:35:21 +02:00
Anthony Scemama
2a99a0709a
Merge pull request #209 from QuantumPackage/dev
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Dev
 2022-09-29 14:35:01 +02:00
Abdallah Ammar
445ad0221f Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev 2022-09-29 11:35:15 +02:00
Abdallah Ammar
7597fe9f5b prep tu git pull from olympe 2 2022-09-29 11:34:40 +02:00
AbdAmmar
09116900af lr ok 2022-09-29 11:31:35 +02:00
Anthony Scemama
34f996064e Doc in qp_set_frozen_core
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2022-09-26 18:42:06 +02:00
eginer
d08bb098c4 set to 1.e-12 the threshold_nonsym_davidson by default
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2022-09-26 11:43:22 +02:00
eginer
8788e46049 added test in dav_non_hermit dav 2022-09-26 11:41:55 +02:00
Anthony Scemama
14211f5c53 Merge branch 'master' into dev 2022-09-15 18:12:42 +02:00
Anthony Scemama
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
Anthony Scemama
1727f547f7 Fix normalization in qp_edit 2022-09-15 18:12:06 +02:00
Anthony Scemama
d4dc02363e Introducing slowly shells in basis 2022-09-14 18:25:11 +02:00
eginer
78e7c0543a added new davidson threshold 2022-09-12 21:19:32 +02:00
AbdAmmar
e1739ecd35 dressing excited states: ok 2022-09-09 10:22:59 +02:00
AbdAmmar
40cb9e6f35 NEED dav ok 2022-09-07 15:54:47 +02:00
AbdAmmar
4665357587 dav_general NEED ok 2022-09-07 15:38:07 +02:00
AbdAmmar
5ee1c1cb43 dav_general NEED ok 2022-09-07 15:37:39 +02:00
AbdAmmar
089b9eb18a dressing multi states 2022-09-07 15:03:13 +02:00
Anthony Scemama
da9b7fb8ca Merge branch 'master' into dev
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2022-08-29 15:46:07 +02:00
Anthony Scemama
c8109a1f51 Fixing tests
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2022-08-29 15:45:09 +02:00
Anthony Scemama
8dc2e3f5ff Fixing tests 2022-08-29 15:34:48 +02:00
Anthony Scemama
d7424f50df Fixing tests 2022-08-29 15:32:36 +02:00
Anthony Scemama
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
Anthony Scemama
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
Anthony Scemama
121799148f Fixed Dsyev failed with CSF 2022-08-29 15:21:10 +02:00
Anthony Scemama
c7f3d2674b Fix basis set 2022-08-01 08:44:07 +02:00
eginer
4f610a49d6 Merge branch 'dev' into cleaning_dft 2022-07-06 13:49:31 +02:00
Abdallah Ammar
d919d6ce7d forked v 2022-07-05 01:17:43 +02:00
Anthony Scemama
c429ed483a
Discussion list QP
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2022-07-04 15:20:15 +02:00
Anthony Scemama
069d673e0a Merge branch 'master' into dev
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2022-07-01 11:01:10 +02:00
Anthony Scemama
d2c40fc1cb Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama
a6ffaa7da1 Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama
099a11f2e8 Merge branch 'master' into dev 2022-07-01 10:58:45 +02:00
eginer
17d20c6880 removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0 2022-06-30 18:02:04 +02:00
eginer
25201fc4be added Abdallah's non hermit davidson 2022-06-29 17:46:27 +02:00
eginer
eb4d6f254f added Abdallah's non hermit davidson 2022-06-29 17:44:04 +02:00
Anthony Scemama
0e6ebdc5a2 Better handling of normf=1
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2022-06-29 15:43:35 +02:00
Anthony Scemama
b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
Anthony Scemama
f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
Anthony Scemama
0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
Anthony Scemama
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
Anthony Scemama
a0949cba45 Better error handling on ocaml
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2022-06-18 12:09:38 +02:00
eginer
d597033ef5 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2022-06-17 15:04:52 +02:00