|
|
8a08cfc33b
|
Saving MOs in TREXIO format
|
2022-07-01 12:40:36 +02:00 |
|
|
|
6fd5cd08b6
|
Added trexio installation in configure
|
2022-07-01 11:16:46 +02:00 |
|
|
|
069d673e0a
|
Merge branch 'master' into dev
|
2022-07-01 11:01:10 +02:00 |
|
|
|
d2c40fc1cb
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
|
|
|
a6ffaa7da1
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
|
|
|
099a11f2e8
|
Merge branch 'master' into dev
|
2022-07-01 10:58:45 +02:00 |
|
|
|
0e6ebdc5a2
|
Better handling of normf=1
|
2022-06-29 15:43:35 +02:00 |
|
|
|
b1c91c205b
|
Better handling of normf=1
|
2022-06-29 15:38:03 +02:00 |
|
|
|
f629fc993e
|
Fix normf=1 problem with gamess conversion
|
2022-06-29 15:25:19 +02:00 |
|
|
|
0407def678
|
dummy args in ocaml
|
2022-06-22 23:19:18 +02:00 |
|
|
|
f1a9a22399
|
Improved truncate_wf
|
2022-06-18 15:54:59 +02:00 |
|
|
|
a0949cba45
|
Better error handling on ocaml
|
2022-06-18 12:09:38 +02:00 |
|
|
|
bd719b72af
|
Update README.md
New logo and European funding in readme
|
2022-06-16 17:15:28 +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 |
|
|
|
cc7943f393
|
Update qp2-dependencies
|
2022-06-14 16:19:14 +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 |
|
|
|
28ff9d0ed9
|
Merge pull request #207 from Ydrnan/qp2_dev
au to Debye , update cisd
|
2022-05-23 15:26:32 +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 |
|
|
|
1f03a89321
|
Merge pull request #206 from Ydrnan/qp2_dev
update au to eV
|
2022-05-19 10:54:19 +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 |
|
|
|
35627a6c22
|
Merge pull request #205 from Ydrnan/qp2_dev
fix bug save_wavefunction_general
|
2022-05-13 19:10:49 +02:00 |
|
|
|
29c0dc2e2f
|
fix bug save_wavefunction_general
|
2022-05-13 18:50:54 +02:00 |
|
|
|
5c26322e86
|
Merge pull request #204 from Ydrnan/qp2_dev
duplication of N_det in OMP section
|
2022-05-13 18:17:47 +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 |
|
|
|
c64e92de45
|
Merge pull request #203 from Ydrnan/qp2_dev
another useless bitstring_to_list
|
2022-05-13 09:22:27 +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 |
|
|
|
8a7854de57
|
Update drone.yml
|
2022-05-12 12:08:18 +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 |
|
|
|
aa1eb991d0
|
Merge pull request #202 from Ydrnan/qp2_dev
update binom_func to avoid .999...
|
2022-05-11 21:47:35 +02:00 |
|
