eginer
|
bdce53d8b1
|
added many files and did a lot of documentation for bi-ortho scf
|
2022-10-05 00:05:22 +02:00 |
|
eginer
|
d09e3e7308
|
minor modifs to merge
|
2022-09-30 16:22:18 +02:00 |
|
eginer
|
49acd2e2bf
|
merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
|
|
|
2a99a0709a
|
Merge pull request #209 from QuantumPackage/dev
Dev
|
2022-09-29 14:35:01 +02:00 |
|
Abdallah Ammar
|
445ad0221f
|
Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
|
2022-09-29 11:35:15 +02:00 |
|
Abdallah Ammar
|
7597fe9f5b
|
prep tu git pull from olympe 2
|
2022-09-29 11:34:40 +02:00 |
|
AbdAmmar
|
09116900af
|
lr ok
|
2022-09-29 11:31:35 +02:00 |
|
eginer
|
8788e46049
|
added test in dav_non_hermit dav
|
2022-09-26 11:41:55 +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 |
|
|
|
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 |
|
AbdAmmar
|
e1739ecd35
|
dressing excited states: ok
|
2022-09-09 10:22:59 +02:00 |
|
AbdAmmar
|
40cb9e6f35
|
NEED dav ok
|
2022-09-07 15:54:47 +02:00 |
|
AbdAmmar
|
4665357587
|
dav_general NEED ok
|
2022-09-07 15:38:07 +02:00 |
|
AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
|
2022-09-07 15:37:39 +02:00 |
|
AbdAmmar
|
089b9eb18a
|
dressing multi states
|
2022-09-07 15:03:13 +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 |
|
eginer
|
4f610a49d6
|
Merge branch 'dev' into cleaning_dft
|
2022-07-06 13:49:31 +02:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +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 |
|
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 |
|
eginer
|
d597033ef5
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2022-06-17 15:04:52 +02:00 |
|
eginer
|
a407d7e156
|
added test_ueg_self_contained.irp.f
|
2022-06-17 15:04:32 +02:00 |
|
v1j4y
|
a6859c072b
|
Working on frozen core for CFG-CI.
|
2022-06-17 11:05:27 +02:00 |
|
eginer
|
e99e976c22
|
added pbe_ueg_self_contained.irp.f
|
2022-06-15 19:39:01 +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
|
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
|
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 |
|
v1j4y
|
394a107e27
|
Rewrite counting N_CSFs.
|
2022-06-08 18:06:41 +02:00 |
|
|
|
cea413b00a
|
3-point extrapolation in tests
|
2022-06-08 17:57:15 +02:00 |
|
v1j4y
|
6d48611edf
|
Cleaning of sigma-vector file.
|
2022-06-08 12:08:44 +02:00 |
|
|
|
6861cea2ac
|
Compiles with OCaml 4.13.1
|
2022-06-08 11:08:53 +02:00 |
|
|
|
60c0f6216a
|
Update tests
|
2022-06-08 07:48:58 +02:00 |
|
v1j4y
|
a3200652ce
|
Debugging sigma-vector.
|
2022-06-06 21:40:53 +02:00 |
|
v1j4y
|
1c41bfdd17
|
Sigma-vector seems to be working.
|
2022-06-06 17:29:18 +02:00 |
|
v1j4y
|
48e48fbf16
|
Updated binary search and added cfg_somo_min.
|
2022-06-06 17:28:48 +02:00 |
|
v1j4y
|
abe662757e
|
Added bug fixes for open-shell.
|
2022-06-06 17:27:57 +02:00 |
|
v1j4y
|
e06ab2fd05
|
Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
|
2022-06-06 15:23:25 +02:00 |
|
v1j4y
|
9b8ee6dd2d
|
Open-Shell CSF: Fix bug in build csftree.
|
2022-06-06 14:08:34 +02:00 |
|
v1j4y
|
4ccaa8f695
|
Open-Shell CSF: Fix bug in getbftodetfunction.
|
2022-06-06 13:41:29 +02:00 |
|
|
|
727815751c
|
DGEMM four-index transformation
|
2022-05-25 19:35:53 +02:00 |
|
|
|
a52a084f58
|
Revert "Replaces psi_det_size by N_det"
This reverts commit 6224e449ca.
|
2022-05-25 13:35:45 +02:00 |
|
|
|
ec39cad837
|
cisd(q) only if n_elec >= 4
|
2022-05-19 11:12:39 +02:00 |
|
|
|
7a67d69c0a
|
au to Debye
|
2022-05-19 11:12:20 +02:00 |
|
|
|
f4512851bf
|
provder for Ha to eV
|
2022-05-19 10:42:29 +02:00 |
|
|
|
62dbf11942
|
update au to eV
|
2022-05-19 10:28:05 +02:00 |
|
|
|
eda7ea7440
|
Removed docker files
|
2022-05-16 13:48:23 +02:00 |
|
|
|
29c0dc2e2f
|
fix bug save_wavefunction_general
|
2022-05-13 18:50:54 +02:00 |
|
|
|
135082dd7d
|
duplication if N_det in OMP section
|
2022-05-13 18:07:40 +02:00 |
|
|
|
774a1309ae
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-05-13 10:17:28 +02:00 |
|
|
|
c5d623feb6
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-05-13 10:17:18 +02:00 |
|
|
|
1f81de5bd4
|
Additional check in run_selection_slave
|
2022-05-13 10:11:21 +02:00 |
|
|
|
bcb334afd2
|
Changed order of tests
|
2022-05-13 10:11:21 +02:00 |
|
|
|
eaf34675c2
|
another useless bitstring_to_list
|
2022-05-12 19:58:23 +02:00 |
|
|
|
6224e449ca
|
Replaces psi_det_size by N_det
|
2022-05-12 14:28:25 +02:00 |
|
|
|
687fa9472a
|
Update drone config
|
2022-05-12 12:04:32 +02:00 |
|
|
|
185f3a500c
|
Fixed tests for Drone CI
|
2022-05-12 11:48:40 +02:00 |
|
|
|
7df3287241
|
Fix bug introduced by 57527c94a2
|
2022-05-12 10:12:36 +02:00 |
|
|
|
e15dceaa10
|
new format for pt2
|
2022-05-11 12:59:58 +02:00 |
|
|
|
57527c94a2
|
update binom_func to avoid .999...
|
2022-05-05 17:26:41 +02:00 |
|
|
|
abac06299c
|
update i_H_j
|
2022-05-05 16:22:44 +02:00 |
|
|
|
be6c230f52
|
Accelerated PT2 by removing sort
|
2022-05-01 21:42:20 +02:00 |
|
|
|
f168b885db
|
Removed IPP dependency with intel using C quicksort
|
2022-05-01 14:43:21 +02:00 |
|
|
|
7cd6b13805
|
C quicksort
|
2022-05-01 14:27:16 +02:00 |
|
|
|
57b47807fa
|
Added CIS_read
|
2022-04-21 14:27:36 +02:00 |
|
|
|
c99bc33a4f
|
Merge branch 'master' into dev
|
2022-04-14 01:15:32 +02:00 |
|
|
|
a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
|
|
8d304f19e3
|
Merge pull request #198 from kossoski/dev
Dev
|
2022-04-13 18:47:05 +02:00 |
|
|
|
3762409767
|
Fixed ref values for tests
|
2022-04-13 17:58:24 +02:00 |
|
|
|
8cbabc6494
|
Fixed ref values for tests
|
2022-04-13 13:40:04 +02:00 |
|
kossoski
|
62c28db6da
|
correction
|
2022-04-13 13:32:14 +02:00 |
|
kossoski
|
69138a2d25
|
Hierarchy CI
|
2022-04-13 13:25:39 +02:00 |
|
|
|
d8cc3b6840
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-04-12 14:14:43 +02:00 |
|
|
|
52c460367d
|
fix error pt2
|
2022-04-11 13:55:00 +02:00 |
|
|
|
e6d0835657
|
fix error pt2 from det already in the wf
|
2022-04-08 17:21:03 +02:00 |
|
|
|
bd74e84bb1
|
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
|
2022-04-05 16:28:34 +02:00 |
|
|
|
e3e4036921
|
Fix psi_det_size
|
2022-04-05 16:15:51 +02:00 |
|
Emmanuel Giner
|
a99cfc82aa
|
Merge pull request #193 from QuantumPackage/dev
Dev
|
2022-03-28 23:46:42 +02:00 |
|
|
|
511a80e062
|
add excitation energies in eV
|
2022-03-28 20:08:35 +02:00 |
|
eginer
|
900e010395
|
Merge branch 'dev' into cleaning_dft
|
2022-03-28 16:49:04 +02:00 |
|
eginer
|
db08b90945
|
added save_wf_unormalized
|
2022-03-28 16:48:24 +02:00 |
|
|
|
1dac2bd9b2
|
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
|
2022-03-28 16:43:32 +02:00 |
|
|
|
1274efa367
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-25 15:29:32 +01:00 |
|
|
|
10446b66bd
|
Minor change
|
2022-03-25 15:29:28 +01:00 |
|
|
|
1a890a78df
|
dsqrt
|
2022-03-25 09:32:56 +01:00 |
|
|
|
e63fa3fdd5
|
Fixed tooth_width=0.0
|
2022-03-25 09:30:43 +01:00 |
|
|
|
bda8951042
|
remove print
|
2022-03-24 16:18:51 +01:00 |
|
|
|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
|
|
|
22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
|
|
|
7da10a66cf
|
output print dipole for n_states >= 1 + read_wf true
|
2022-03-16 11:42:26 +01:00 |
|
|
|
44d953b47c
|
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
|
2022-03-16 10:26:33 +01:00 |
|
|
|
cf96b74b52
|
Remove debug
|
2022-03-16 10:26:18 +01:00 |
|
|
|
6b0162e229
|
dipole moments x,y,z
|
2022-03-15 16:25:21 +01:00 |
|
|
|
199a48c98d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-10 11:41:32 +01:00 |
|
|
|
27dc0c06ae
|
Optimize PT2
|
2022-03-10 00:55:23 +01:00 |
|
|
|
416ff24ff4
|
Fixed previous commit
|
2022-03-09 10:40:30 +01:00 |
|
|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
|
|
|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
|
|
|
cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
|
|
|
3d63d39df8
|
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
|
2022-03-07 16:41:35 +01:00 |
|
|
|
12cbde2289
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-02-23 17:56:29 +01:00 |
|
Emmanuel Giner
|
173ea9eab1
|
minor modifs in print_wf.irp.f
|
2022-02-15 11:02:39 +01:00 |
|
v1j4y
|
c6acad0b0a
|
Trying to fix csf.
|
2022-02-08 00:01:08 +01:00 |
|
|
|
7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
|
|
|
64d80fd273
|
Fix CSF
|
2022-02-07 11:02:54 +01:00 |
|
|
|
753399f40c
|
Fix CSF
|
2022-02-07 10:58:57 +01:00 |
|
v1j4y
|
c0178a11ea
|
Working on csf sigma vector verification.
|
2022-02-04 16:27:06 +01:00 |
|
|
|
27ef2ff39f
|
Fix Davidson
|
2022-02-04 15:01:08 +01:00 |
|
|
|
d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
|
|
|
dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |
|
|
|
d84e3fa236
|
Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
Emmanuel Giner
|
a65902aa33
|
fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
