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Commit Graph

1443 Commits

Author SHA1 Message Date
cada90b675 update doc 2 2022-11-06 00:40:11 +01:00
65202688cc update doc 1 2022-11-06 00:39:32 +01:00
ea73b5de7d update doc loc 2022-11-05 16:47:00 +01:00
700041dfc3 Doc 2022-11-05 16:17:46 +01:00
f77d52cbd4 mo_localization file.irp.f 2022-11-05 16:08:36 +01:00
833999dfbb init commit mo_localization 2022-11-05 16:06:39 +01:00
25c868f7dc remove trash 2022-11-05 13:48:50 +01:00
d985189ad6 file.irp.f 2022-11-05 13:48:17 +01:00
c656d68621 init commit trust region 2022-11-05 13:46:50 +01:00
f82e9d358f
Merge pull request #219 from v1j4y/fix_csf_merge
Fix csf merge
2022-11-03 15:51:13 +01:00
v1j4y
a1f1b513ed Remove debug printing and fix compilation issue. 2022-11-03 15:40:05 +01:00
v1j4y
3e44e79be5 Deactive qr also in CFG utils function. 2022-11-03 15:38:05 +01:00
v1j4y
90f78a9b78 Remove QR for CSFs because it does not work. 2022-11-03 15:36:07 +01:00
9ed77a0f9b
Merge pull request #218 from Ydrnan/qp2_add
2 by 2 diag
2022-11-03 15:27:06 +01:00
05be0276f0 2 by 2 diag 2022-11-03 14:30:30 +01:00
a1bf11620d
Merge pull request #187 from v1j4y/csf_verified
CSF-CIPSI with native Sigma-Vector in CFG basis
2022-11-01 17:03:15 +01:00
7ac20eb88c Merge branch 'master' into dev 2022-11-01 14:26:41 +01:00
d387ee549a Fix compilation with gfortran 2022-11-01 10:21:36 +01:00
2234050bf7 Cleaning OCaml 2022-10-17 14:00:29 +02:00
34f996064e Doc in qp_set_frozen_core 2022-09-26 18:42:06 +02:00
v1j4y
7618a9202b All tests are passing for N_Int == 1. 2022-09-15 21:41:10 +02:00
v1j4y
94253c2d36 Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified 2022-09-15 19:18:28 +02:00
v1j4y
409aa82373 Doublet also works. Running tests. 2022-09-15 19:18:13 +02:00
14211f5c53 Merge branch 'master' into dev 2022-09-15 18:12:42 +02:00
71693637b6 Fix normalization in qp_edit 2022-09-15 18:12:27 +02:00
1727f547f7 Fix normalization in qp_edit 2022-09-15 18:12:06 +02:00
4ebe39aaa5
Merge branch 'dev' into csf_verified 2022-09-15 11:06:02 +02:00
v1j4y
4583fa80b0 Fixed bug in AIJ container initialization for doublet. 2022-09-14 23:26:48 +02:00
d4dc02363e Introducing slowly shells in basis 2022-09-14 18:25:11 +02:00
v1j4y
85db84df23 Triplet seems to be working. Doublet needs work. 2022-09-14 15:07:34 +02:00
da9b7fb8ca Merge branch 'master' into dev 2022-08-29 15:46:07 +02:00
c8109a1f51 Fixing tests 2022-08-29 15:45:09 +02:00
8dc2e3f5ff Fixing tests 2022-08-29 15:34:48 +02:00
d7424f50df Fixing tests 2022-08-29 15:32:36 +02:00
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
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
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