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820e58c6fe
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Merge pull request #172 from v1j4y/fixNcsfCalculation
Fix for `Floating-point exception` during the calculation of Ncsf
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2021-07-28 14:13:40 +02:00 |
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vijay gopal chilkuri
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9875c8ce11
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Fix for Floating-point exceptio during the calculation of Ncsf
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2021-07-28 07:44:08 +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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4ddbe39338
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Added qp_gaussian
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2021-07-11 02:18:35 +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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81d0e9e5ac
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Removing faketty in configure
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2021-07-07 17:44:15 +02:00 |
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8aa28ba22a
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Added CFLAGS
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2021-07-07 17:08:48 +02:00 |
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d1383a487a
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Added pkgconfig variable
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2021-07-07 17:08:15 +02:00 |
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959757c09b
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Merge pull request #170 from QuantumPackage/dev
Dev
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2021-07-07 15:12:23 +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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0eff94633d
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Python directory
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2021-07-05 19:45:58 +02:00 |
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f4028103d3
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Submodule
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2021-07-05 19:44:44 +02:00 |
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381ed6475a
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Update dependencies
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2021-07-05 19:43:07 +02:00 |
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4a20c5d284
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Update modules
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2021-07-05 19:19:45 +02:00 |
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906d96c4df
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Simpler installation
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2021-07-05 19:14:59 +02:00 |
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6773acac06
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add qp2-dependencies
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2021-07-05 18:15:26 +02:00 |
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49fc21a9fa
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configure
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2021-07-05 16:53:34 +02:00 |
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11f2bd400a
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Simplified ocaml installation
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2021-07-05 15:37:33 +02:00 |
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a88d7257fc
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Merge pull request #169 from QuantumPackage/cleaning_dft
added the davidson for general matrices in the src
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2021-07-02 18:49:56 +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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3928468d58
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Merge pull request #168 from QuantumPackage/cleaning_dft
fixed stupid bug with iorder=-1 in integration.irp.f
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2021-07-01 12:10:55 +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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bc567569d3
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Fixed
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2021-06-18 15:08:07 +02:00 |
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aae3abf4db
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-06-18 15:04:02 +02:00 |
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e3d423b32b
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Introduced ninja tidy
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2021-06-18 15:02:23 +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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Emmanuel Giner
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ae814f64a7
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Merge pull request #165 from QuantumPackage/dev
Dev
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2021-06-15 16:47:37 +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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