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Code Releases Activity
1,389 Commits 30 Branches 18 Tags 79 MiB
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836 Commits

Author SHA1 Message Date
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +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
ydamour
511a80e062 add excitation energies in eV 2022-03-28 20:08:35 +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
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
Emmanuel Giner
1f0c48023d dav_double_dress_ext_rout.irp.f 2021-10-26 19:11:04 +02:00
Emmanuel Giner
699f655b89 added int grad 2021-10-25 10:35:22 +02:00
Fileto Rodriguez
416cd45d7a added mu of r grad_rho 2021-10-22 12:18:01 +02:00
Emmanuel Giner
8a7d6444ab removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
Anthony Scemama
fa4cb043ee Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-10-12 16:01:27 +02:00
Anthony Scemama
b5da98c415 Add ao_first_of_shell for trexio 2021-10-12 16:01:16 +02:00
Emmanuel Giner
2125cd69ab added mu(rsc) 2021-10-07 23:05:43 +02:00
Emmanuel Giner
0c7c8513b1 added the possibility to have a mu(r) in the functionals 2021-10-07 17:37:24 +02:00
Emmanuel Giner
1d53e6fda2 added the possibility to introduce a threshold for saving the wave function in cis.irp.f 2021-09-28 11:53:34 +02:00
Emmanuel Giner
9fd26ca1c8 added dav_dressed_ext_rout.irp.f 2021-09-28 00:30:10 +02:00
Emmanuel Giner
91937d5346 removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f 2021-09-22 17:39:06 +02:00
Emmanuel Giner
ad420470ac
Merge pull request #173 from QuantumPackage/dev 
Dev
 2021-09-22 16:37:50 +02:00
Emmanuel Giner
eaa0764f55 added one_e_dm_ao 2021-09-20 14:04:09 +02:00
Emmanuel Giner
cbb8d4aa6d added the possibility to have a pure active space interaction 2021-09-13 14:38:00 +02:00
Anthony Scemama
e578d642c8 Comments 2021-07-31 16:22:33 +02:00
Anthony Scemama
d90eb54b24 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-07-28 17:51:40 +02:00
Anthony Scemama
f7181971aa Fixed wrong plugin location 2021-07-28 17:51:28 +02:00
vijay gopal chilkuri
9875c8ce11 Fix for Floating-point exceptio during the calculation of Ncsf 2021-07-28 07:44:08 +02:00
Emmanuel Giner
2541f1c38f Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2021-07-22 23:29:53 +02:00
Emmanuel Giner
4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Anthony Scemama
36f628c45c Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
Anthony Scemama
ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
Emmanuel Giner
40bf8bd6dd added some documentation in the README.rst for dav_general_mat 2021-07-02 18:12:37 +02:00
Emmanuel Giner
ff87f67cb7 changed the test routines in dav_general_mat 2021-07-02 16:48:20 +02:00
Emmanuel Giner
9cdb127e33 added dav_general_mat to src 2021-07-02 16:18:13 +02:00
Emmanuel Giner
233fa3e9bc added fcidump_pyscf.irp.f 2021-07-01 16:14:58 +02:00