|
|
6d2f444536
|
Merge branch 'dev' into guix
|
2022-11-01 17:04:31 +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 |
|
|
|
0f6df0937e
|
Merge branch 'dev' into guix
|
2022-11-01 14:29:32 +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 |
|
|
|
5f2697940f
|
Use dynamic ZMQ libs
|
2022-10-31 18:55:55 +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
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 |
|
|
|
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 |
|
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 |
|
vijay
|
8ba4afe455
|
Merge branch 'dev' into csf_verified
|
2022-06-14 18:40:04 +02:00 |
|
|
|
d11b7365cb
|
Update itermax with CSF
continuous-integration/drone/push Build is failing
|
2022-06-14 18:15:53 +02:00 |
|
|
|
f093592124
|
Update guess in CISD
|
2022-06-14 18:10:32 +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 |
|
v1j4y
|
9b8a1f5a9e
|
Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
|
2022-06-13 16:21:08 +02:00 |
|
|
|
31572fddc3
|
Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
|
2022-06-10 14:28:55 +02:00 |
|
|
|
bc8a41fc6b
|
Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
|
2022-06-10 13:46:11 +02:00 |
|
|
|
389db7b4cb
|
Fixed max memory detection
|
2022-06-10 12:11:08 +02:00 |
|
