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Code Releases Activity
1,413 Commits 30 Branches 18 Tags 61 MiB
cleaning_dft
Commit Graph

862 Commits

Author SHA1 Message Date
Anthony Scemama
1f81de5bd4 Additional check in run_selection_slave 2022-05-13 10:11:21 +02:00
Anthony Scemama
bcb334afd2 Changed order of tests 2022-05-13 10:11:21 +02:00
ydamour
eaf34675c2 another useless bitstring_to_list 2022-05-12 19:58:23 +02:00
Anthony Scemama
6224e449ca Replaces psi_det_size by N_det 2022-05-12 14:28:25 +02:00
Anthony Scemama
687fa9472a Update drone config 2022-05-12 12:04:32 +02:00
Anthony Scemama
185f3a500c Fixed tests for Drone CI 2022-05-12 11:48:40 +02:00
Anthony Scemama
7df3287241 Fix bug introduced by 57527c94a2 2022-05-12 10:12:36 +02:00
ydamour
e15dceaa10 new format for pt2 2022-05-11 12:59:58 +02:00
ydamour
57527c94a2 update binom_func to avoid .999... 2022-05-05 17:26:41 +02:00
ydamour
abac06299c update i_H_j 2022-05-05 16:22:44 +02:00
Anthony Scemama
be6c230f52 Accelerated PT2 by removing sort 2022-05-01 21:42:20 +02:00
Anthony Scemama
f168b885db Removed IPP dependency with intel using C quicksort 2022-05-01 14:43:21 +02:00
Anthony Scemama
7cd6b13805 C quicksort 2022-05-01 14:27:16 +02:00
Anthony Scemama
57b47807fa Added CIS_read 2022-04-21 14:27:36 +02:00
Anthony Scemama
c99bc33a4f Merge branch 'master' into dev 2022-04-14 01:15:32 +02:00
Anthony Scemama
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
Anthony Scemama
8d304f19e3
Merge pull request #198 from kossoski/dev 
Dev
 2022-04-13 18:47:05 +02:00
Anthony Scemama
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
Anthony Scemama
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
Anthony Scemama
d8cc3b6840 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-04-12 14:14:43 +02:00
ydamour
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
ydamour
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
Anthony Scemama
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix 
Fix psi_det_size
 2022-04-05 16:28:34 +02:00
ydamour
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
ydamour
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
Anthony Scemama
1dac2bd9b2
Merge pull request #192 from Ydrnan/qp2_dev 
csf fix segfault
 2022-03-28 16:43:32 +02:00
Anthony Scemama
1274efa367 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-03-25 15:29:32 +01:00
Anthony Scemama
10446b66bd Minor change 2022-03-25 15:29:28 +01:00
Anthony Scemama
1a890a78df dsqrt 2022-03-25 09:32:56 +01:00
Anthony Scemama
e63fa3fdd5 Fixed tooth_width=0.0 2022-03-25 09:30:43 +01:00
ydamour
bda8951042 remove print 2022-03-24 16:18:51 +01:00
ydamour
8a759e6a94 csf remove do while loops 2022-03-24 16:14:31 +01:00
ydamour
22b28fc774 csf fix segfault 2022-03-22 10:49:39 +01:00
ydamour
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
Anthony Scemama
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev 
dipole moments x,y,z
 2022-03-16 10:26:33 +01:00
Anthony Scemama
cf96b74b52 Remove debug 2022-03-16 10:26:18 +01:00
ydamour
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
Anthony Scemama
199a48c98d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-03-10 11:41:32 +01:00
Anthony Scemama
27dc0c06ae Optimize PT2 2022-03-10 00:55:23 +01:00
Anthony Scemama
416ff24ff4 Fixed previous commit 2022-03-09 10:40:30 +01:00
Anthony Scemama
25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
Anthony Scemama
0c8f5e5f0b Accelerating PT2 again 2022-03-08 23:43:29 +01:00
Anthony Scemama
6b118362df Accelerating PT2 again 2022-03-08 23:30:13 +01:00
Anthony Scemama
cef2ab8a91 Accelerated PT2 2022-03-08 11:24:17 +01:00
Anthony Scemama
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft 
frozen core unset
 2022-03-07 16:41:35 +01:00
Anthony Scemama
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
Anthony Scemama
7770e4df58 Fixing CSF 2022-02-07 23:34:09 +01:00
Anthony Scemama
64d80fd273 Fix CSF 2022-02-07 11:02:54 +01:00
Anthony Scemama
753399f40c Fix CSF 2022-02-07 10:58:57 +01:00
Anthony Scemama
27ef2ff39f Fix Davidson 2022-02-04 15:01:08 +01:00
Anthony Scemama
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
Anthony Scemama
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Anthony Scemama
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
Anthony Scemama
5e7978304d Documentation 2022-01-11 11:25:48 +01:00
Anthony Scemama
bc71a23ffb Bug in molden + bug in print 2022-01-04 12:53:34 +01:00
Anthony Scemama
2a98378fca Fix basis bugs when working on trexio 2021-12-30 14:43:14 +01:00
Anthony Scemama
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
Anthony Scemama
b2cb796d90 Removed debug prints 2021-12-10 18:43:05 +01:00
Anthony Scemama
f2e3a12c05 Updated constant PT2 selection 2021-12-10 14:35:28 +01:00
Anthony Scemama
41f9c8ea6b Fixed OpenMP bug in selection (slave_large) 2021-12-08 01:47:18 +01:00
Anthony Scemama
dc43924aa6 Cleaning 2021-12-07 22:53:28 +01:00
Anthony Scemama
13eee57e67 Update for TREXIOv2 2021-12-07 19:30:32 +01:00
Anthony Scemama
3b3f7a7de9 Added truncate_wf 2021-12-05 22:45:50 +01:00
Anthony Scemama
fc7c8313e3 Fixed bug in det-csf provider 2021-12-03 15:30:31 +01:00
Anthony Scemama
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
Anthony Scemama
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
Anthony Scemama
3d3751fc78 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-11-29 10:06:43 +01:00
Anthony Scemama
ba51208ac2
Merge pull request #179 from Ydrnan/master 
OpenMP nested
 2021-11-29 10:06:07 +01:00
Anthony Scemama
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
Anthony Scemama
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
ydamour
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
ydamour
991c198220 davidson with IRPF90 flags for multiple levels omp 2021-11-19 22:53:05 +01:00
ydamour
0a4aec9f5e script test, omp flag 2021-11-19 22:39:59 +01:00
ydamour
62cb153126 cleaner test version 2021-11-19 12:01:37 +01:00
ydamour
d997b807e4 update errror message 2021-11-19 11:06:26 +01:00
ydamour
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
ydamour
243315ae7c TEST, file has to be removed after 2021-11-18 14:55:17 +01:00
ydamour
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
ydamour
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
Anthony Scemama
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
Anthony Scemama
d6542e62a3 Fix floating-point exception 2021-11-17 09:02:26 +01:00
Anthony Scemama
a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
FiletoRodriguez
5b67fbd810 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-11-09 15:48:58 +01:00
FiletoRodriguez
af169a4e3c Added grad_rho 2021-11-09 15:48:49 +01:00
Emmanuel Giner
bb5becf120 removed stupid assert 2021-11-05 15:17:39 +01:00
Emmanuel Giner
18bb5ee917 added davidson for diagonal dress 2021-10-29 11:44:37 +02:00
Emmanuel Giner
b195699050 added H_matrix_diag_all_dets 2021-10-28 15:19:45 +02:00
Emmanuel Giner
fccd7e2d1a reput the sort.irp.f 2021-10-26 20:49:48 +02:00