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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-14 15:43:30 +01:00
Commit Graph

1211 Commits

Author SHA1 Message Date
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
8c39fffd4c Upgrade to resultsFile v2.3 2021-12-20 19:05:13 +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
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
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
6f200d963d
Merge pull request #174 from QuantumPackage/cleaning_dft
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
2021-09-22 17:36:58 +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
09776dfa9e
Merge pull request #171 from QuantumPackage/cleaning_dft
Cleaning dft
2021-09-22 16:40:23 +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