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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-29 07:35:48 +01:00
Commit Graph

2119 Commits

Author SHA1 Message Date
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
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
b16edd29e7 fixed error 2021-11-25 10:28:44 +01:00
7fcd03b911 comments 2021-11-23 15:00:54 +01:00
adc94fcb29 script to automatically add the omp irpf90 flags 2021-11-23 14:55:37 +01:00
082b32b24f remove comments 2021-11-23 10:33:37 +01:00
c93938e443 remove test omp compilation flag 2021-11-19 23:53:20 +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
62cb153126 cleaner test version 2021-11-19 12:01:37 +01:00
d997b807e4 update errror message 2021-11-19 11:06:26 +01:00
f260f62825 update 2021-11-19 09:58:54 +01:00
612f5a5e9c add a test to check if omp works on multiple levels 2021-11-19 09:57:04 +01:00
243315ae7c TEST, file has to be removed after 2021-11-18 14:55:17 +01:00
d521bfaa6f test comp flags 2021-11-18 14:54:34 +01:00
c6ce316e37 Release notes 2021-11-18 09:26:57 +01:00
3d478029e8 test intel bug 2021-11-18 09:20:03 +01:00
924dd3a65b
Merge pull request #178 from QuantumPackage/dev
Dev
2021-11-18 09:10:13 +01:00
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
d6542e62a3 Fix floating-point exception 2021-11-17 09:02:26 +01:00
a5fdccfb97 Portability 2021-11-17 00:47:36 +01:00
1b6fb2e607 More portable install script 2021-11-16 23:35:30 +01:00
7edfd4e326 Fixed previous commit 2021-11-16 23:12:13 +01:00
b8c9836b74 Updated f77zmq 2021-11-16 19:22:54 +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
b697c98e5a Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-10-12 16:01:45 +02:00
fa4cb043ee Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-10-12 16:01:27 +02:00
b5da98c415 Add ao_first_of_shell for trexio 2021-10-12 16:01:16 +02:00
23e8789df6 Update occ_num in qp_convert_output_to_ezfio 2021-10-12 15:55:44 +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