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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 05:13:30 +01:00
Commit Graph

777 Commits

Author SHA1 Message Date
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
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
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
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
c6261aa99f Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
	external/qp2-dependencies
2021-12-20 19:12:14 +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
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
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
3d3751fc78 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-11-29 10:06:43 +01:00
ba51208ac2
Merge pull request #179 from Ydrnan/master
OpenMP nested
2021-11-29 10:06:07 +01:00
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
991c198220 davidson with IRPF90 flags for multiple levels omp 2021-11-19 22:53:05 +01:00
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00