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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1570 Commits

Author SHA1 Message Date
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
121799148f Fixed Dsyev failed with CSF 2022-08-29 15:21:10 +02:00
c7f3d2674b Fix basis set 2022-08-01 08:44:07 +02:00
v1j4y
bda97b39d6 Working on LAPACK gramSchmidt. Not working with naive dgeqrf. 2022-07-09 09:00:29 +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
c429ed483a
Discussion list QP 2022-07-04 15:20:15 +02:00
069d673e0a Merge branch 'master' into dev 2022-07-01 11:01:10 +02:00
d2c40fc1cb Update test values 2022-07-01 11:00:04 +02:00
a6ffaa7da1 Update test values 2022-07-01 11:00:04 +02:00
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
0e6ebdc5a2 Better handling of normf=1 2022-06-29 15:43:35 +02:00
b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
v1j4y
0394865bf6 Added timings. 2022-06-21 11:36:43 +02:00
v1j4y
2e9f539827 Fixed some bugs for S>0. 2022-06-20 19:55:44 +02:00
v1j4y
350067b5b3 S>0 runs. Need to check energy. 2022-06-18 17:31:44 +02:00
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
v1j4y
e27a2f4f18 Working on S > 0. 2022-06-18 12:24:30 +02:00
a0949cba45 Better error handling on ocaml 2022-06-18 12:09:38 +02:00
v1j4y
bb901fcada Cleaning. 2022-06-17 22:44:34 +02:00
v1j4y
651b99b431 Removed debug allocate. 2022-06-17 22:43:16 +02:00
v1j4y
72a762c8e3 Frozen core is working !. Some cleaning in sigma-vector. 2022-06-17 22:41:20 +02:00
v1j4y
92be856e50 Frozen core is working. 2022-06-17 22:05:54 +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
eginer
a407d7e156 added test_ueg_self_contained.irp.f 2022-06-17 15:04:32 +02:00
v1j4y
a6859c072b Working on frozen core for CFG-CI. 2022-06-17 11:05:27 +02:00
bd719b72af
Update README.md
New logo and European funding in readme
2022-06-16 17:15:28 +02:00
eginer
e99e976c22 added pbe_ueg_self_contained.irp.f 2022-06-15 19:39:01 +02:00
v1j4y
4064243da3 Update davidson guess for cfg. 2022-06-14 21:42:08 +02:00
vijay
8ba4afe455
Merge branch 'dev' into csf_verified 2022-06-14 18:40:04 +02:00
v1j4y
e3940ae294 Update qp2-dependencies. 2022-06-14 18:39:03 +02:00
d11b7365cb Update itermax with CSF 2022-06-14 18:15:53 +02:00
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
cc7943f393 Update qp2-dependencies 2022-06-14 16:19:14 +02:00
v1j4y
14a0ff375a Added missing file. 2022-06-14 12:51:35 +02:00
v1j4y
da9f676513 Fixed typo. 2022-06-14 11:34:37 +02:00
v1j4y
7e394e4a01 Removed debug print. 2022-06-14 11:32:26 +02:00
v1j4y
63e617221c Added new file with CFG based sigma-vector. 2022-06-14 11:30:07 +02:00
v1j4y
6592f35daf Activated cfg based davidson. 2022-06-14 11:29:41 +02:00
v1j4y
8a141ef25c Removed debug print. 2022-06-14 11:29:16 +02:00
v1j4y
566a56d22f Improved guess for csf davidson. 2022-06-14 11:29:02 +02:00
v1j4y
221b712854 Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified 2022-06-14 00:10:15 +02:00
v1j4y
fddf6b7957 Sigma-vector works for multiple roots. 2022-06-14 00:09:49 +02:00
vijay
872ed7f283
Merge branch 'dev' into csf_verified 2022-06-13 16:27:30 +02:00