v1j4y
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7618a9202b
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All tests are passing for N_Int == 1.
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2022-09-15 21:41:10 +02:00 |
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v1j4y
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94253c2d36
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-09-15 19:18:28 +02:00 |
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v1j4y
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409aa82373
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Doublet also works. Running tests.
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2022-09-15 19:18:13 +02:00 |
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14211f5c53
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Merge branch 'master' into dev
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2022-09-15 18:12:42 +02:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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4ebe39aaa5
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Merge branch 'dev' into csf_verified
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2022-09-15 11:06:02 +02:00 |
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v1j4y
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4583fa80b0
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Fixed bug in AIJ container initialization for doublet.
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2022-09-14 23:26:48 +02:00 |
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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v1j4y
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85db84df23
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Triplet seems to be working. Doublet needs work.
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2022-09-14 15:07:34 +02:00 |
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eginer
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78e7c0543a
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added new davidson threshold
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2022-09-12 21:19:32 +02:00 |
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AbdAmmar
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e1739ecd35
|
dressing excited states: ok
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2022-09-09 10:22:59 +02:00 |
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AbdAmmar
|
40cb9e6f35
|
NEED dav ok
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2022-09-07 15:54:47 +02:00 |
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AbdAmmar
|
4665357587
|
dav_general NEED ok
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2022-09-07 15:38:07 +02:00 |
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AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
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2022-09-07 15:37:39 +02:00 |
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AbdAmmar
|
089b9eb18a
|
dressing multi states
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2022-09-07 15:03:13 +02:00 |
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da9b7fb8ca
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Merge branch 'master' into dev
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2022-08-29 15:46:07 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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8dc2e3f5ff
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Fixing tests
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2022-08-29 15:34:48 +02:00 |
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d7424f50df
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Fixing tests
|
2022-08-29 15:32:36 +02:00 |
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058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
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0a254628e5
|
Update test values
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2022-08-29 15:31:05 +02:00 |
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121799148f
|
Fixed Dsyev failed with CSF
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2022-08-29 15:21:10 +02:00 |
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c7f3d2674b
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Fix basis set
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2022-08-01 08:44:07 +02:00 |
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v1j4y
|
bda97b39d6
|
Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
|
2022-07-09 09:00:29 +02:00 |
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67a9960637
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-07-06 18:09:19 +02:00 |
|
eginer
|
4f610a49d6
|
Merge branch 'dev' into cleaning_dft
|
2022-07-06 13:49:31 +02:00 |
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Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
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c429ed483a
|
Discussion list QP
|
2022-07-04 15:20:15 +02:00 |
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069d673e0a
|
Merge branch 'master' into dev
|
2022-07-01 11:01:10 +02:00 |
|
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d2c40fc1cb
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
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a6ffaa7da1
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
|
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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 |
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0e6ebdc5a2
|
Better handling of normf=1
|
2022-06-29 15:43:35 +02:00 |
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b1c91c205b
|
Better handling of normf=1
|
2022-06-29 15:38:03 +02:00 |
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f629fc993e
|
Fix normf=1 problem with gamess conversion
|
2022-06-29 15:25:19 +02:00 |
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0407def678
|
dummy args in ocaml
|
2022-06-22 23:19:18 +02:00 |
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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 |
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f1a9a22399
|
Improved truncate_wf
|
2022-06-18 15:54:59 +02:00 |
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v1j4y
|
e27a2f4f18
|
Working on S > 0.
|
2022-06-18 12:24:30 +02:00 |
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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 |
|
