|
|
147fca7fea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-09-29 14:35:34 +02:00 |
|
|
|
2a99a0709a
|
Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
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 |
|
|
|
4af93d7452
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-09-16 10:28:19 +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
continuous-integration/drone/push Build is failing
|
2022-09-15 18:12:27 +02:00 |
|
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|
1727f547f7
|
Fix normalization in qp_edit
|
2022-09-15 18:12:06 +02:00 |
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|
|
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
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 |
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|
|
67a9960637
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-07-06 18:09:19 +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 |
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d11b7365cb
|
Update itermax with CSF
continuous-integration/drone/push Build is failing
|
2022-06-14 18:15:53 +02:00 |
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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 |
|
|
|
a012a078cd
|
Change 1.d-32 into 1.d-20 in pseudo
|
2022-06-10 11:34:40 +02:00 |
|
|
|
5c66b316b9
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-06-10 09:43:51 +02:00 |
|
v1j4y
|
394a107e27
|
Rewrite counting N_CSFs.
|
2022-06-08 18:06:41 +02:00 |
|
|
|
cea413b00a
|
3-point extrapolation in tests
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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 |
|
|
|
2f1a5e6618
|
Fix transition from new to old 4idx transformation
|
2022-05-27 19:00:06 +02:00 |
|
|
|
727815751c
|
DGEMM four-index transformation
continuous-integration/drone/push Build is failing
|
2022-05-25 19:35:53 +02:00 |
|
|
|
a52a084f58
|
Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
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 |
|
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|
62dbf11942
|
update au to eV
|
2022-05-19 10:28:05 +02:00 |
|
|
|
eda7ea7440
|
Removed docker files
continuous-integration/drone/push Build is failing
|
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 |
|
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|
774a1309ae
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-05-13 10:17:28 +02:00 |
|
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|
c5d623feb6
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-05-13 10:17:18 +02:00 |
|
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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
continuous-integration/drone/push Build was killed
|
2022-05-12 12:04:32 +02:00 |
|
|
|
185f3a500c
|
Fixed tests for Drone CI
continuous-integration/drone/push Build was killed
|
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 |
|
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|
be6c230f52
|
Accelerated PT2 by removing sort
continuous-integration/drone/push Build is failing
|
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 |
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7cd6b13805
|
C quicksort
|
2022-05-01 14:27:16 +02:00 |
|
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57b47807fa
|
Added CIS_read
continuous-integration/drone/push Build is failing
|
2022-04-21 14:27:36 +02:00 |
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c99bc33a4f
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Merge branch 'master' into dev
continuous-integration/drone/push Build was killed
|
2022-04-14 01:15:32 +02:00 |
|
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a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
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|
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 |
|
|
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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 |
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1274efa367
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-25 15:29:32 +01:00 |
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10446b66bd
|
Minor change
|
2022-03-25 15:29:28 +01:00 |
|
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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 |
|
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|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
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22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
|
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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 |
|
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cf96b74b52
|
Remove debug
|
2022-03-16 10:26:18 +01:00 |
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6b0162e229
|
dipole moments x,y,z
|
2022-03-15 16:25:21 +01:00 |
|
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|
199a48c98d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-10 11:41:32 +01:00 |
|
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27dc0c06ae
|
Optimize PT2
|
2022-03-10 00:55:23 +01:00 |
|
|
|
416ff24ff4
|
Fixed previous commit
|
2022-03-09 10:40:30 +01:00 |
|
|
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25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
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|
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 |
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27ef2ff39f
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Fix Davidson
|
2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
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dc42b639af
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Minor changes
|
2022-01-28 20:50:10 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
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188ccf0d06
|
removed bug in subroutine of dav_general_mat
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2022-01-20 20:10:50 +01:00 |
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5e7978304d
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Documentation
|
2022-01-11 11:25:48 +01:00 |
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bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
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2a98378fca
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Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
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2021-12-20 19:12:14 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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Emmanuel Giner
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9d0e7c7034
|
moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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fc7c8313e3
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Fixed bug in det-csf provider
|
2021-12-03 15:30:31 +01:00 |
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bd6ccc6b92
|
Added psi_csf_coef
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2021-12-03 14:49:17 +01:00 |
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FiletoRodriguez
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8c52190648
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added src/tools/save_natorb_no_ref.irp.f
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2021-11-30 15:35:19 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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3d3751fc78
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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ba51208ac2
|
Merge pull request #179 from Ydrnan/master
OpenMP nested
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2021-11-29 10:06:07 +01:00 |
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691d8957dc
|
Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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fbfcc98f41
|
Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +01:00 |
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082b32b24f
|
remove comments
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2021-11-23 10:33:37 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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62cb153126
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cleaner test version
|
2021-11-19 12:01:37 +01:00 |
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d997b807e4
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update errror message
|
2021-11-19 11:06:26 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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243315ae7c
|
TEST, file has to be removed after
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2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
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test comp flags
|
2021-11-18 14:54:34 +01:00 |
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3d478029e8
|
test intel bug
|
2021-11-18 09:20:03 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
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Portability
|
2021-11-17 00:47:36 +01:00 |
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FiletoRodriguez
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5b67fbd810
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-11-09 15:48:58 +01:00 |
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FiletoRodriguez
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af169a4e3c
|
Added grad_rho
|
2021-11-09 15:48:49 +01:00 |
|
Emmanuel Giner
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bb5becf120
|
removed stupid assert
|
2021-11-05 15:17:39 +01:00 |
|
Emmanuel Giner
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18bb5ee917
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added davidson for diagonal dress
|
2021-10-29 11:44:37 +02:00 |
|
Emmanuel Giner
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b195699050
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added H_matrix_diag_all_dets
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2021-10-28 15:19:45 +02:00 |
|
Emmanuel Giner
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fccd7e2d1a
|
reput the sort.irp.f
|
2021-10-26 20:49:48 +02:00 |
|
Emmanuel Giner
|
1f0c48023d
|
dav_double_dress_ext_rout.irp.f
|
2021-10-26 19:11:04 +02:00 |
|
Emmanuel Giner
|
699f655b89
|
added int grad
|
2021-10-25 10:35:22 +02:00 |
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Fileto Rodriguez
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416cd45d7a
|
added mu of r grad_rho
|
2021-10-22 12:18:01 +02:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
|
2021-10-12 16:01:16 +02:00 |
|
Emmanuel Giner
|
2125cd69ab
|
added mu(rsc)
|
2021-10-07 23:05:43 +02:00 |
|
Emmanuel Giner
|
0c7c8513b1
|
added the possibility to have a mu(r) in the functionals
|
2021-10-07 17:37:24 +02:00 |
|
Emmanuel Giner
|
1d53e6fda2
|
added the possibility to introduce a threshold for saving the wave function in cis.irp.f
|
2021-09-28 11:53:34 +02:00 |
|
Emmanuel Giner
|
9fd26ca1c8
|
added dav_dressed_ext_rout.irp.f
|
2021-09-28 00:30:10 +02:00 |
|
Emmanuel Giner
|
91937d5346
|
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
|
2021-09-22 17:39:06 +02:00 |
|
Emmanuel Giner
|
ad420470ac
|
Merge pull request #173 from QuantumPackage/dev
Dev
|
2021-09-22 16:37:50 +02:00 |
|
Emmanuel Giner
|
eaa0764f55
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added one_e_dm_ao
|
2021-09-20 14:04:09 +02:00 |
|
Emmanuel Giner
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cbb8d4aa6d
|
added the possibility to have a pure active space interaction
|
2021-09-13 14:38:00 +02:00 |
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e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
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d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-07-28 17:51:40 +02:00 |
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f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
vijay gopal chilkuri
|
9875c8ce11
|
Fix for Floating-point exceptio during the calculation of Ncsf
|
2021-07-28 07:44:08 +02:00 |
|
Emmanuel Giner
|
2541f1c38f
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-07-22 23:29:53 +02:00 |
|
Emmanuel Giner
|
4342169da8
|
added no_ov_natorb
|
2021-07-22 23:29:13 +02:00 |
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|
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36f628c45c
|
Fix FPE in pseudo
|
2021-07-07 18:47:28 +02:00 |
|
|
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ea92daeb45
|
Fix pseudos NaN
|
2021-07-06 15:02:47 +02:00 |
|
Emmanuel Giner
|
40bf8bd6dd
|
added some documentation in the README.rst for dav_general_mat
|
2021-07-02 18:12:37 +02:00 |
|
Emmanuel Giner
|
ff87f67cb7
|
changed the test routines in dav_general_mat
|
2021-07-02 16:48:20 +02:00 |
|
Emmanuel Giner
|
9cdb127e33
|
added dav_general_mat to src
|
2021-07-02 16:18:13 +02:00 |
|
Emmanuel Giner
|
233fa3e9bc
|
added fcidump_pyscf.irp.f
|
2021-07-01 16:14:58 +02:00 |
|
Emmanuel Giner
|
e7042e65c7
|
added old version of no_vvvv which works
|
2021-07-01 11:25:51 +02:00 |
|
Emmanuel Giner
|
26177b12ca
|
fixed bug in give_explicit_poly_and_gaussian
|
2021-06-28 11:52:06 +02:00 |
|
Emmanuel Giner
|
3c4f14c5b7
|
Merge pull request #167 from QuantumPackage/dev
Dev
|
2021-06-28 11:24:21 +02:00 |
|
Emmanuel Giner
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8131c1b990
|
Merge pull request #166 from QuantumPackage/master
merge alors
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2021-06-25 14:20:09 +02:00 |
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6d4e7dd714
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-25 00:12:13 +02:00 |
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b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
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369090995b
|
Reactivated banned excitations
|
2021-06-20 00:00:09 +02:00 |
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50111861f2
|
Merge branch 'master' into dev
|
2021-06-19 00:36:08 +02:00 |
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a234e194ed
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:52 +02:00 |
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64003ba07d
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:07 +02:00 |
|
Emmanuel Giner
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a5bb1b4166
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-06-18 15:17:10 +02:00 |
|
Emmanuel Giner
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181636e8a5
|
added some gradients of mos transposed
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2021-06-18 15:16:59 +02:00 |
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abdd4c7dbd
|
Protection of writes in openmp
|
2021-06-18 12:48:07 +02:00 |
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b1806d517d
|
Deactivated banned excitations
|
2021-06-18 12:47:27 +02:00 |
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66baf49ca6
|
Davidson without diagonal option
|
2021-06-18 12:45:41 +02:00 |
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2ef1e128e1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-16 12:31:34 +02:00 |
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4ee8ec68b0
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:21:30 +02:00 |
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5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
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3a71cf0dc6
|
CSF-based davidson as an option0
|
2021-06-16 09:49:53 +02:00 |
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b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
Emmanuel Giner
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b75ee98597
|
added other transposed gradients of AOs
|
2021-06-11 16:19:32 +02:00 |
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0bf0513fb1
|
Added VERSION file
|
2021-06-11 14:18:23 +02:00 |
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c2bb6e92f0
|
Protected internal writes
|
2021-06-07 16:15:35 +02:00 |
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220b2fad30
|
Merge branch 'master' into dev
|
2021-06-07 16:03:21 +02:00 |
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54b01efc23
|
Removed do_csf : Bug
|
2021-06-07 16:02:42 +02:00 |
|
Emmanuel Giner
|
ca2b58b495
|
fixed two rdms
|
2021-06-03 14:57:45 +02:00 |
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63d407e4d2
|
Normalization in basis
|
2021-06-01 19:46:15 +02:00 |
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e7ed682058
|
Added normalization factors for basis
|
2021-06-01 17:09:59 +02:00 |
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65e124380a
|
Fix bug with non-continuous active MOs and deleted
|
2021-06-01 11:33:39 +02:00 |
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e751901fa8
|
Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
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2021-06-01 10:35:33 +02:00 |
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0ad8058aea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-01 10:27:38 +02:00 |
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17177519a2
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Merge pull request #161 from v1j4y/fix_ncsf
Remove debug print.
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2021-06-01 09:54:00 +02:00 |
|
vijay gopal chilkuri
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d584862f09
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Remove debug print.
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2021-06-01 10:05:18 +05:30 |
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0bdfef3947
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Merge pull request #160 from v1j4y/fix_ncsf
Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-06-01 02:25:02 +02:00 |
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vijay gopal chilkuri
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d174a1f7cc
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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-05-31 23:45:05 +05:30 |
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bb4ff7fbce
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2021-05-31 19:03:15 +02:00 |
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00dfa11f4f
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Removed OMP in sorting
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2021-05-31 19:02:25 +02:00 |
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3d03161a78
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Merge branch 'dev' into fix_ncsf
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2021-05-31 13:22:28 +02:00 |
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d45f6091da
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Sorting compatible with old IPP
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2021-05-31 12:16:00 +02:00 |
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3837dea58c
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Improving sort
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2021-05-31 11:47:34 +02:00 |
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2c3a25e20a
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Cleaned sorting
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2021-05-31 10:45:37 +02:00 |
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c4a91c78c9
|
Fix gfortrab compilation
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2021-05-31 08:28:00 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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vijay gopal chilkuri
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94a069c2d5
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Simplified calculation of n_CSF. #158
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2021-05-26 20:11:39 +05:30 |
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e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
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1685e41258
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Added basis module for easy export
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2021-05-21 18:26:50 +02:00 |
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68b33e4b35
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Changed Symmetry into Angmom in OCaml
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2021-05-21 16:42:48 +02:00 |
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3ceea5e8b2
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Comment in 2rdm
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2021-05-20 18:19:44 +02:00 |
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Emmanuel Giner
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95d470ea52
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added extra becke grid
|
2021-05-19 16:12:41 +02:00 |
|
Emmanuel Giner
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06e97356d3
|
added additional grid
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2021-05-19 15:23:06 +02:00 |
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b77b4e9610
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Merge branch 'master' into dev
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2021-05-17 15:08:58 +02:00 |
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f543d386a9
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Fix minor bug in multi-state PT2
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2021-05-17 15:08:44 +02:00 |
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c226ffd9df
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forgot file
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2021-05-16 11:24:05 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
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2021-05-16 01:32:55 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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a9d23e88f8
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Add providers for trexio
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2021-05-06 13:34:16 +02:00 |
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cfd41fc13d
|
Modify exc degree in cipsi
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2021-04-29 14:43:02 +02:00 |
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8da63eeb7d
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Removed dependency to cblas
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2021-04-28 00:25:50 +02:00 |
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83f2f996d1
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Merge branch 'master' into dev
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2021-04-27 19:13:35 +02:00 |
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ae5c8e381b
|
Deactivated CSF in Davidson: bug in n_CSF
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2021-04-27 19:13:22 +02:00 |
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4eb2ce9f7f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-27 16:43:39 +02:00 |
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dd8ff9854a
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Removed debug print
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2021-04-27 00:37:09 +02:00 |
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e0ce8d026b
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Fixed distributed PT2
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2021-04-27 00:35:18 +02:00 |
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0459eb475a
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scanf
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2021-04-26 22:24:07 +02:00 |
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3ccdcff197
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-23 23:55:55 +02:00 |
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28a501ba17
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Removed dependency to cblas.h
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2021-04-23 23:55:32 +02:00 |
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be4e91517b
|
Comments
|
2021-04-20 14:56:34 +02:00 |
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9b32fc67ac
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Fix gfortran10 problem #153
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2021-04-19 23:57:28 +02:00 |
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848ba6bfce
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Fixed out of bound
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2021-04-17 10:38:13 +02:00 |
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484ee028da
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-17 02:35:23 +02:00 |
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7dd70991fe
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fixed gfortran
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2021-04-17 02:18:57 +02:00 |
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b53bfe5e4c
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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df215c3972
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Only singlets use CSF
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2021-04-17 01:38:50 +02:00 |
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84eb08f838
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Merge pull request #152 from QuantumPackage/bugfix
Bugfix
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2021-04-17 00:11:31 +02:00 |
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Emmanuel Giner
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4a6f7a3a92
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added some stuffs for foboscf
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2021-04-08 20:37:17 +02:00 |
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83ae7ff581
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Fixed 2RDM broken in 533413277d
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2021-04-01 21:47:17 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 08:50:23 +02:00 |
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697fbddde6
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Optimized get_all_spin_doubles_1
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2021-03-31 01:50:53 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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bpradines
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1935cc845e
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removed nan in density_for_dft when no beta electrons
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2021-03-30 14:58:21 +02:00 |
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