|
|
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 |
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
|
