|
|
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 |
|
eginer
|
980b48d906
|
added the possibility to unset frozen core orbitals
|
2022-03-07 16:36:35 +01:00 |
|
|
|
f1cb9b79a4
|
Merge olympe:qp2 into dev
|
2022-03-05 15:31:49 +01:00 |
|
|
|
789dacb6af
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
|
2022-03-05 15:31:21 +01:00 |
|
|
|
39c00dd990
|
Better sorting in spindeterminants
|
2022-03-05 15:31:16 +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 |
|
|
|
95638079d7
|
Merge pull request #188 from v1j4y/n_csf_fix
Trying to fix n_CSF
|
2022-02-08 00:03:21 +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 |
|
|
|
27ef2ff39f
|
Fix Davidson
|
2022-02-04 15:01:08 +01:00 |
|
|
|
d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
|
|
|
512318a9ec
|
Merge pull request #186 from mcbennet/update_dependencies
Update qp2-dependencies
|
2022-01-31 17:26:47 +01:00 |
|
|
|
cf7905901d
|
Merge branch 'master' into update_dependencies
|
2022-01-31 17:25:46 +01:00 |
|
|
|
32b8663fa1
|
Update submodules
|
2022-01-31 17:23:08 +01:00 |
|
M. Chandler Bennett
|
930d03bf1a
|
Update dependencies
|
2022-01-31 11:11:48 -05:00 |
|
|
|
dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |
|
|
|
bd188abd39
|
Merge olympe:qp2 into dev
|
2022-01-28 20:16:25 +01:00 |
|
|
|
d84e3fa236
|
Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
|
|
1824e23ab4
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-01-25 22:41:05 +01:00 |
|
|
|
a07b27411a
|
Merge branch 'master' into dev
|
2022-01-25 22:41:01 +01:00 |
|
|
|
afb2210175
|
Fix error message in configure
|
2022-01-25 22:40:01 +01:00 |
|
Emmanuel Giner
|
a65902aa33
|
fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
|
188ccf0d06
|
removed bug in subroutine of dav_general_mat
|
2022-01-20 20:10:50 +01:00 |
|
|
|
5e7978304d
|
Documentation
|
2022-01-11 11:25:48 +01:00 |
|
|
|
cf3f510704
|
Added ifort_2021_mpi_rome.cfg
|
2022-01-07 15:11:05 +01:00 |
|
|
|
1ee940018b
|
Added ifort_2019_mpi_rome.cfg
|
2022-01-07 15:08:51 +01:00 |
|
|
|
bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
|
|
|
2a98378fca
|
Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
|
|
|
7fba7a1209
|
Removed qmkl
|
2021-12-23 15:14:54 +01:00 |
|
|
|
c6261aa99f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +01:00 |
|
|
|
efc7ac77d7
|
Merge branch 'master' into dev
|
2021-12-20 19:07:31 +01:00 |
|
|
|
8c39fffd4c
|
Upgrade to resultsFile v2.3
|
2021-12-20 19:05:13 +01:00 |
|
Emmanuel Giner
|
043543bc15
|
merged the threshold_sav
|
2021-12-17 18:32:35 +01:00 |
|
Emmanuel Giner
|
9d0e7c7034
|
moved a subroutine from determinant to bitmask
|
2021-12-17 18:15:47 +01:00 |
|
|
|
b2cb796d90
|
Removed debug prints
|
2021-12-10 18:43:05 +01:00 |
|
|
|
f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
|
|
|
f1b8d55474
|
Notes
|
2021-12-08 01:57:16 +01:00 |
|
|
|
41f9c8ea6b
|
Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
|
|
|
dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
|
|
|
13eee57e67
|
Update for TREXIOv2
|
2021-12-07 19:30:32 +01:00 |
|
|
|
3b3f7a7de9
|
Added truncate_wf
|
2021-12-05 22:45:50 +01:00 |
|
|
|
fc7c8313e3
|
Fixed bug in det-csf provider
|
2021-12-03 15:30:31 +01:00 |
|
|
|
bd6ccc6b92
|
Added psi_csf_coef
|
2021-12-03 14:49:17 +01:00 |
|
FiletoRodriguez
|
8c52190648
|
added src/tools/save_natorb_no_ref.irp.f
|
2021-11-30 15:35:19 +01:00 |
|
|
|
82d1ca035e
|
Removed set_max_act flags
|
2021-11-29 10:43:14 +01:00 |
|
|
|
4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
|
