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qp2
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1151 Commits

Author SHA1 Message Date
Anthony Scemama 36f628c45c Fix FPE in pseudo 2021-07-07 18:47:28 +02:00
Anthony Scemama 81d0e9e5ac Removing faketty in configure 2021-07-07 17:44:15 +02:00
Anthony Scemama 8aa28ba22a Added CFLAGS 2021-07-07 17:08:48 +02:00
Anthony Scemama d1383a487a Added pkgconfig variable 2021-07-07 17:08:15 +02:00
Anthony Scemama ea92daeb45 Fix pseudos NaN 2021-07-06 15:02:47 +02:00
Anthony Scemama 0eff94633d Python directory 2021-07-05 19:45:58 +02:00
Anthony Scemama f4028103d3 Submodule 2021-07-05 19:44:44 +02:00
Anthony Scemama 381ed6475a Update dependencies 2021-07-05 19:43:07 +02:00
Anthony Scemama 4a20c5d284 Update modules 2021-07-05 19:19:45 +02:00
Anthony Scemama 906d96c4df Simpler installation 2021-07-05 19:14:59 +02:00
Anthony Scemama 6773acac06 add qp2-dependencies 2021-07-05 18:15:26 +02:00
Anthony Scemama 49fc21a9fa configure 2021-07-05 16:53:34 +02:00
Anthony Scemama 11f2bd400a Simplified ocaml installation 2021-07-05 15:37:33 +02:00
Anthony Scemama 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
Anthony Scemama 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
Anthony Scemama 6d4e7dd714 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-25 00:12:13 +02:00
Anthony Scemama b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
Anthony Scemama 369090995b Reactivated banned excitations 2021-06-20 00:00:09 +02:00
Anthony Scemama 50111861f2 Merge branch 'master' into dev 2021-06-19 00:36:08 +02:00
Anthony Scemama a234e194ed Fixed bug introduced by 0bf0513fb1 2021-06-19 00:35:52 +02:00
Anthony Scemama 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
Anthony Scemama bc567569d3 Fixed 2021-06-18 15:08:07 +02:00
Anthony Scemama aae3abf4db Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-18 15:04:02 +02:00
Anthony Scemama e3d423b32b Introduced ninja tidy 2021-06-18 15:02:23 +02:00
Anthony Scemama abdd4c7dbd Protection of writes in openmp 2021-06-18 12:48:07 +02:00
Anthony Scemama b1806d517d Deactivated banned excitations 2021-06-18 12:47:27 +02:00
Anthony Scemama 66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
Anthony Scemama 2ef1e128e1 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:31:34 +02:00
Anthony Scemama 4ee8ec68b0 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-06-16 12:21:30 +02:00
Anthony Scemama 5577334c17 Fix C99 2021-06-16 12:21:27 +02:00
Anthony Scemama 3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
Emmanuel Giner ae814f64a7
Merge pull request #165 from QuantumPackage/dev 
Dev
 2021-06-15 16:47:37 +02:00
Anthony Scemama b636fbfee9
Merge pull request #164 from QuantumPackage/cleaning_dft 
fixed 2 rdms
 2021-06-11 16:31:05 +02:00
Emmanuel Giner b75ee98597 added other transposed gradients of AOs 2021-06-11 16:19:32 +02:00
Anthony Scemama 0bf0513fb1 Added VERSION file 2021-06-11 14:18:23 +02:00
Anthony Scemama c2bb6e92f0 Protected internal writes 2021-06-07 16:15:35 +02:00
Anthony Scemama 220b2fad30 Merge branch 'master' into dev 2021-06-07 16:03:21 +02:00
Anthony Scemama 54b01efc23 Removed do_csf : Bug 2021-06-07 16:02:42 +02:00
Emmanuel Giner ca2b58b495 fixed two rdms 2021-06-03 14:57:45 +02:00
Anthony Scemama 48652bbe9d Update EZFIO 2021-06-01 21:43:13 +02:00