Emmanuel Giner
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fccd7e2d1a
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reput the sort.irp.f
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2021-10-26 20:49:48 +02:00 |
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Emmanuel Giner
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1f0c48023d
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dav_double_dress_ext_rout.irp.f
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2021-10-26 19:11:04 +02:00 |
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Emmanuel Giner
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699f655b89
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added int grad
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2021-10-25 10:35:22 +02:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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Emmanuel Giner
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2125cd69ab
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added mu(rsc)
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2021-10-07 23:05:43 +02:00 |
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Emmanuel Giner
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0c7c8513b1
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added the possibility to have a mu(r) in the functionals
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2021-10-07 17:37:24 +02:00 |
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Emmanuel Giner
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1d53e6fda2
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added the possibility to introduce a threshold for saving the wave function in cis.irp.f
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2021-09-28 11:53:34 +02:00 |
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Emmanuel Giner
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9fd26ca1c8
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added dav_dressed_ext_rout.irp.f
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2021-09-28 00:30:10 +02:00 |
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Emmanuel Giner
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91937d5346
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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:39:06 +02:00 |
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Emmanuel Giner
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ad420470ac
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Merge pull request #173 from QuantumPackage/dev
Dev
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2021-09-22 16:37:50 +02:00 |
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Emmanuel Giner
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eaa0764f55
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added one_e_dm_ao
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2021-09-20 14:04:09 +02:00 |
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Emmanuel Giner
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cbb8d4aa6d
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added the possibility to have a pure active space interaction
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2021-09-13 14:38:00 +02:00 |
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e578d642c8
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Comments
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2021-07-31 16:22:33 +02:00 |
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d90eb54b24
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-07-28 17:51:40 +02:00 |
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f7181971aa
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Fixed wrong plugin location
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2021-07-28 17:51:28 +02:00 |
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Emmanuel Giner
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2541f1c38f
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-07-22 23:29:53 +02:00 |
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Emmanuel Giner
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4342169da8
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added no_ov_natorb
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2021-07-22 23:29:13 +02:00 |
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36f628c45c
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Fix FPE in pseudo
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2021-07-07 18:47:28 +02:00 |
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ea92daeb45
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Fix pseudos NaN
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2021-07-06 15:02:47 +02:00 |
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Emmanuel Giner
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40bf8bd6dd
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added some documentation in the README.rst for dav_general_mat
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2021-07-02 18:12:37 +02:00 |
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Emmanuel Giner
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ff87f67cb7
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changed the test routines in dav_general_mat
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2021-07-02 16:48:20 +02:00 |
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Emmanuel Giner
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9cdb127e33
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added dav_general_mat to src
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2021-07-02 16:18:13 +02:00 |
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Emmanuel Giner
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233fa3e9bc
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added fcidump_pyscf.irp.f
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2021-07-01 16:14:58 +02:00 |
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Emmanuel Giner
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e7042e65c7
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added old version of no_vvvv which works
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2021-07-01 11:25:51 +02:00 |
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Emmanuel Giner
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26177b12ca
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fixed bug in give_explicit_poly_and_gaussian
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2021-06-28 11:52:06 +02:00 |
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Emmanuel Giner
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3c4f14c5b7
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Merge pull request #167 from QuantumPackage/dev
Dev
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2021-06-28 11:24:21 +02:00 |
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Emmanuel Giner
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8131c1b990
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Merge pull request #166 from QuantumPackage/master
merge alors
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2021-06-25 14:20:09 +02:00 |
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6d4e7dd714
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-25 00:12:13 +02:00 |
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b3c2f3c204
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Basis in qp_convert_output_to_ezfio
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2021-06-25 00:11:57 +02:00 |
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369090995b
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Reactivated banned excitations
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2021-06-20 00:00:09 +02:00 |
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50111861f2
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Merge branch 'master' into dev
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2021-06-19 00:36:08 +02:00 |
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a234e194ed
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:52 +02:00 |
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64003ba07d
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Fixed bug introduced by 0bf0513fb1
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2021-06-19 00:35:07 +02:00 |
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Emmanuel Giner
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a5bb1b4166
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-06-18 15:17:10 +02:00 |
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Emmanuel Giner
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181636e8a5
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added some gradients of mos transposed
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2021-06-18 15:16:59 +02:00 |
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abdd4c7dbd
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Protection of writes in openmp
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2021-06-18 12:48:07 +02:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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66baf49ca6
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Davidson without diagonal option
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2021-06-18 12:45:41 +02:00 |
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2ef1e128e1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:31:34 +02:00 |
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4ee8ec68b0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-16 12:21:30 +02:00 |
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5577334c17
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Fix C99
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2021-06-16 12:21:27 +02:00 |
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3a71cf0dc6
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CSF-based davidson as an option0
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2021-06-16 09:49:53 +02:00 |
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
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2021-06-11 16:31:05 +02:00 |
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Emmanuel Giner
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b75ee98597
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added other transposed gradients of AOs
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2021-06-11 16:19:32 +02:00 |
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0bf0513fb1
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Added VERSION file
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2021-06-11 14:18:23 +02:00 |
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c2bb6e92f0
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Protected internal writes
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2021-06-07 16:15:35 +02:00 |
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220b2fad30
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Merge branch 'master' into dev
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2021-06-07 16:03:21 +02:00 |
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54b01efc23
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Removed do_csf : Bug
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2021-06-07 16:02:42 +02:00 |
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Emmanuel Giner
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ca2b58b495
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fixed two rdms
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2021-06-03 14:57:45 +02:00 |
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63d407e4d2
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Normalization in basis
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2021-06-01 19:46:15 +02:00 |
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