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Commit Graph

900 Commits

Author SHA1 Message Date
0b27f42c96 Change coupling parameters ROHF 2022-11-29 15:24:26 +01:00
a119d5943b option to use or not trust region + hessian 2022-11-10 09:31:33 +01:00
0f6572bde1 mat to vec index 2022-11-08 15:34:10 +01:00
ebd0cf1d9a vec_to_mat_index 2022-11-08 11:59:02 +01:00
14841c5a6f remove debug 2022-11-08 10:20:59 +01:00
d827a909c4 pi.h 2022-11-08 10:15:47 +01:00
2aca8aa166 ezfio.cfg 2022-11-07 18:39:54 +01:00
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
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
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
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
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
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
v1j4y
bda97b39d6 Working on LAPACK gramSchmidt. Not working with naive dgeqrf. 2022-07-09 09:00:29 +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
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
v1j4y
a6859c072b Working on frozen core for CFG-CI. 2022-06-17 11:05:27 +02:00
v1j4y
4064243da3 Update davidson guess for cfg. 2022-06-14 21:42:08 +02:00