AbdAmmar
|
ad01d2b2e4
|
v0 of new Jast added
|
2022-10-20 12:00:06 +02:00 |
|
AbdAmmar
|
b13a315cc1
|
integrals over r2 tested
|
2022-10-17 17:51:46 +02:00 |
|
AbdAmmar
|
dbbae1f990
|
list2, list3, j1b, grad_j1, lapl_j1b ok
|
2022-10-17 10:55:53 +02:00 |
|
AbdAmmar
|
4f0a0f68fc
|
u grad u with j1b added
|
2022-10-13 22:02:22 +02:00 |
|
AbdAmmar
|
fce9db0fce
|
u^2 j1b^2 added
|
2022-10-13 20:48:26 +02:00 |
|
AbdAmmar
|
b913277daa
|
1st term of grad2 added
|
2022-10-13 19:22:12 +02:00 |
|
AbdAmmar
|
7a4f732e15
|
1st version of grad + lapl of Jmu_modif
|
2022-10-12 11:24:09 +02:00 |
|
AbdAmmar
|
6513358da3
|
merged with dev-tc
|
2022-10-11 11:03:10 +02:00 |
|
eginer
|
996c09d220
|
beginning to work on new jastrow
|
2022-10-10 18:20:33 +02:00 |
|
eginer
|
70516c8c05
|
added fci_tc_bi
|
2022-10-05 17:59:23 +02:00 |
|
eginer
|
ad0203c959
|
added tc_keywords and three_body_ints
|
2022-10-05 17:29:26 +02:00 |
|
eginer
|
57e592870c
|
added tc_bi_ortho
|
2022-10-05 17:01:27 +02:00 |
|
eginer
|
8c51af6c5a
|
added tc_scf
|
2022-10-05 16:04:49 +02:00 |
|
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 |
|
|
|
1727f547f7
|
Fix normalization in qp_edit
|
2022-09-15 18:12:06 +02:00 |
|
|
|
d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +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 |
|
|
|
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 |
|
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 |
|
|
|
f1a9a22399
|
Improved truncate_wf
|
2022-06-18 15:54:59 +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 |
|
eginer
|
e99e976c22
|
added pbe_ueg_self_contained.irp.f
|
2022-06-15 19:39:01 +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 |
|
|
|
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 |
|
|
|
cea413b00a
|
3-point extrapolation in tests
|
2022-06-08 17:57:15 +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
|
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 |
|
