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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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243315ae7c
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TEST, file has to be removed after
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2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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3d478029e8
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test intel bug
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2021-11-18 09:20:03 +01:00 |
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924dd3a65b
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Merge pull request #178 from QuantumPackage/dev
Dev
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2021-11-18 09:10:13 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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1b6fb2e607
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More portable install script
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2021-11-16 23:35:30 +01:00 |
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7edfd4e326
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Fixed previous commit
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2021-11-16 23:12:13 +01:00 |
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b8c9836b74
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Updated f77zmq
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2021-11-16 19:22:54 +01:00 |
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b697c98e5a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:45 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
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2021-10-12 16:01:16 +02:00 |
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23e8789df6
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Update occ_num in qp_convert_output_to_ezfio
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2021-10-12 15:55:44 +02:00 |
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6f200d963d
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Merge pull request #174 from QuantumPackage/cleaning_dft
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:36:58 +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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09776dfa9e
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Merge pull request #171 from QuantumPackage/cleaning_dft
Cleaning dft
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2021-09-22 16:40:23 +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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8f9b2b46e7
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Dressing with Jastrow
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2021-07-28 17:21:40 +02:00 |
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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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