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Commit Graph

1392 Commits

Author SHA1 Message Date
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
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