|
|
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 |
|
|
|
f82e9d358f
|
Merge pull request #219 from v1j4y/fix_csf_merge
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
|
2022-11-01 10:21:36 +01:00 |
|
|
|
2234050bf7
|
Cleaning OCaml
continuous-integration/drone/push Build is failing
|
2022-10-17 14:00:29 +02:00 |
|
|
|
34f996064e
|
Doc in qp_set_frozen_core
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2022-08-29 15:46:07 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
continuous-integration/drone/push Build is passing
|
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
continuous-integration/drone/push Build is failing
|
2022-07-04 15:20:15 +02:00 |
|
|
|
069d673e0a
|
Merge branch 'master' into dev
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2022-06-29 15:43:35 +02:00 |
|
