|
|
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 |
|
|
|
c6ce316e37
|
Release notes
|
2021-11-18 09:26:57 +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 |
|
|
|
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 |
|
|
|
e578d642c8
|
Comments
|
2021-07-31 16:22:33 +02:00 |
|
|
|
d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-07-28 17:51:40 +02:00 |
|
|
|
f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
|
|
8f9b2b46e7
|
Dressing with Jastrow
|
2021-07-28 17:21:40 +02:00 |
|
|
|
820e58c6fe
|
Merge pull request #172 from v1j4y/fixNcsfCalculation
Fix for `Floating-point exception` during the calculation of Ncsf
|
2021-07-28 14:13:40 +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 |
|
|
|
4ddbe39338
|
Added qp_gaussian
|
2021-07-11 02:18:35 +02:00 |
|
|
|
36f628c45c
|
Fix FPE in pseudo
|
2021-07-07 18:47:28 +02:00 |
|
|
|
81d0e9e5ac
|
Removing faketty in configure
|
2021-07-07 17:44:15 +02:00 |
|
|
|
8aa28ba22a
|
Added CFLAGS
|
2021-07-07 17:08:48 +02:00 |
|
|
|
d1383a487a
|
Added pkgconfig variable
|
2021-07-07 17:08:15 +02:00 |
|
|
|
959757c09b
|
Merge pull request #170 from QuantumPackage/dev
Dev
|
2021-07-07 15:12:23 +02:00 |
|
|
|
ea92daeb45
|
Fix pseudos NaN
|
2021-07-06 15:02:47 +02:00 |
|
|
|
0eff94633d
|
Python directory
|
2021-07-05 19:45:58 +02:00 |
|
|
|
f4028103d3
|
Submodule
|
2021-07-05 19:44:44 +02:00 |
|
|
|
381ed6475a
|
Update dependencies
|
2021-07-05 19:43:07 +02:00 |
|
|
|
4a20c5d284
|
Update modules
|
2021-07-05 19:19:45 +02:00 |
|
|
|
906d96c4df
|
Simpler installation
|
2021-07-05 19:14:59 +02:00 |
|
|
|
6773acac06
|
add qp2-dependencies
|
2021-07-05 18:15:26 +02:00 |
|
|
|
49fc21a9fa
|
configure
|
2021-07-05 16:53:34 +02:00 |
|
|
|
11f2bd400a
|
Simplified ocaml installation
|
2021-07-05 15:37:33 +02:00 |
|
|
|
a88d7257fc
|
Merge pull request #169 from QuantumPackage/cleaning_dft
added the davidson for general matrices in the src
|
2021-07-02 18:49:56 +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 |
|
|
|
3928468d58
|
Merge pull request #168 from QuantumPackage/cleaning_dft
fixed stupid bug with iorder=-1 in integration.irp.f
|
2021-07-01 12:10:55 +02:00 |
|
Emmanuel Giner
|
e7042e65c7
|
added old version of no_vvvv which works
|
2021-07-01 11:25:51 +02:00 |
|
Emmanuel Giner
|
26177b12ca
|
fixed bug in give_explicit_poly_and_gaussian
|
2021-06-28 11:52:06 +02:00 |
|
