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 |
|
|
|
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 |
|
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 |
|
|
|
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 |
|
Emmanuel Giner
|
3c4f14c5b7
|
Merge pull request #167 from QuantumPackage/dev
Dev
|
2021-06-28 11:24:21 +02:00 |
|
Emmanuel Giner
|
8131c1b990
|
Merge pull request #166 from QuantumPackage/master
merge alors
|
2021-06-25 14:20:09 +02:00 |
|
|
|
6d4e7dd714
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-25 00:12:13 +02:00 |
|
|
|
b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
|
|
|
369090995b
|
Reactivated banned excitations
|
2021-06-20 00:00:09 +02:00 |
|
|
|
50111861f2
|
Merge branch 'master' into dev
|
2021-06-19 00:36:08 +02:00 |
|
|
|
a234e194ed
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:52 +02:00 |
|
|
|
64003ba07d
|
Fixed bug introduced by 0bf0513fb1
|
2021-06-19 00:35:07 +02:00 |
|
Emmanuel Giner
|
a5bb1b4166
|
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
|
2021-06-18 15:17:10 +02:00 |
|
Emmanuel Giner
|
181636e8a5
|
added some gradients of mos transposed
|
2021-06-18 15:16:59 +02:00 |
|
|
|
bc567569d3
|
Fixed
|
2021-06-18 15:08:07 +02:00 |
|
|
|
aae3abf4db
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-18 15:04:02 +02:00 |
|
|
|
e3d423b32b
|
Introduced ninja tidy
|
2021-06-18 15:02:23 +02:00 |
|
|
|
abdd4c7dbd
|
Protection of writes in openmp
|
2021-06-18 12:48:07 +02:00 |
|
|
|
b1806d517d
|
Deactivated banned excitations
|
2021-06-18 12:47:27 +02:00 |
|
|
|
66baf49ca6
|
Davidson without diagonal option
|
2021-06-18 12:45:41 +02:00 |
|
