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97cdfa6df8
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Prepare configure for trexio
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2021-10-06 13:01:11 +02:00 |
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71ad7abb7f
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Fixed #40
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2021-10-06 10:35:43 +02:00 |
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73c8400f0b
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Merge pull request #31 from v1j4y/ao_mo_vj
MOs
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2021-10-06 09:30:47 +02:00 |
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v1j4y
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5746487c2e
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Fixed ordering in Doc. #32
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2021-10-04 15:46:47 +02:00 |
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v1j4y
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f3a3c8f0b1
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Improved doc for context. #32
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2021-10-04 15:43:41 +02:00 |
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v1j4y
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d8dea5e855
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Fixed test. #32
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2021-10-04 09:50:16 +02:00 |
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v1j4y
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0c0f8e53d0
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Added test for MO but deactivated because slow. #32
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2021-10-04 09:08:38 +02:00 |
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v1j4y
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4df8a5e066
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Fixed bug in mo_coef dimensions.
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2021-10-01 00:23:07 +02:00 |
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v1j4y
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f557035e28
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Fixed bug in mo_dims.
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2021-09-29 18:55:02 +02:00 |
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v1j4y
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296a2886ff
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Added reading actual mo coef for testing. #32
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2021-09-29 18:12:41 +02:00 |
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vijay
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5557187b0d
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Merge branch 'master' into ao_mo_vj
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2021-09-29 00:33:07 +02:00 |
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e180354cbc
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Added MOs for CHBrClF
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2021-09-29 00:25:50 +02:00 |
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1cf1956fa3
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-09-28 22:46:30 +02:00 |
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v1j4y
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25bb2fd97e
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Fixed dimensions in call to DGEMM. #32
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2021-09-27 23:36:11 +02:00 |
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v1j4y
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97749325b1
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Removed TransA and TransB.
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2021-09-27 22:37:51 +02:00 |
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v1j4y
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5220df5185
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Checking ao -> mo.
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2021-09-27 22:06:49 +02:00 |
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v1j4y
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d3311ec2d9
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Testing provide mo.
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2021-09-27 22:01:13 +02:00 |
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v1j4y
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922c52c36a
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Compiles locally. #32
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2021-09-27 18:41:01 +02:00 |
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v1j4y
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5a095c490d
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Check whether MO basis has been initialized before computations. #32
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2021-09-27 18:39:45 +02:00 |
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v1j4y
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c1c5a4a8aa
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Provided function to check for MO basis. #32
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2021-09-27 18:30:59 +02:00 |
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v1j4y
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ff124cb62c
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Deactivate mo test atm.
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2021-09-27 18:20:41 +02:00 |
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v1j4y
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a055732227
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Fixed bug and working on tests for MOs. #32
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2021-09-27 18:17:21 +02:00 |
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v1j4y
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ff5e7882d0
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Working on adding TransA and TransB to DGEMM. #32
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2021-09-27 18:16:51 +02:00 |
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v1j4y
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a52d6683cc
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Allow 0 beta electrons. #32
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2021-09-27 17:18:43 +02:00 |
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vijay
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8db2c94d67
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Merge branch 'master' into ao_mo_vj
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2021-09-27 11:31:50 +02:00 |
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vijay
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eb15c66f6d
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Merge pull request #37 from v1j4y/jastrow_update_vj
Jastrow add missing Tests
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2021-09-27 11:30:59 +02:00 |
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v1j4y
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8463793114
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Fixed bug in factor_een_e_deriv_e. Now everything checks out.
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2021-09-27 11:27:49 +02:00 |
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v1j4y
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d19fa51ded
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Fixed bugs. Now gives the correct J_{een}.
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2021-09-27 10:58:20 +02:00 |
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574ce713d2
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Removed walk_num in AOs
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2021-09-23 11:16:54 +02:00 |
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d3188937f7
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Fix normalization in AOs
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2021-09-23 10:47:08 +02:00 |
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v1j4y
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3474987940
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deactivate factor_een test atm.
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2021-09-22 15:51:28 +02:00 |
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v1j4y
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b0a4d08ad8
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Fixed sub in een_rescaled_e.
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2021-09-22 15:47:39 +02:00 |
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v1j4y
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e4beaff674
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Test added for een_rescale_n_deriv_e.
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2021-09-22 12:20:39 +02:00 |
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v1j4y
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06c02101e4
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Test added for een_rescale_e_deriv_e.
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2021-09-22 11:42:45 +02:00 |
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v1j4y
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3fcccef686
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Checking the build.
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2021-09-21 12:43:23 +02:00 |
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v1j4y
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54e1b2af31
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Working on remaining tests.
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2021-09-21 12:05:03 +02:00 |
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v1j4y
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99cf1cfca0
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Cleaned some tests.
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2021-09-21 11:52:46 +02:00 |
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3f0b8414ec
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-09-21 09:56:13 +02:00 |
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vijay
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6dd5736845
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Merge branch 'master' into ao_mo_vj
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2021-09-19 16:37:09 +02:00 |
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François Coppens
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de03986bda
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Merge pull request #36 from fmgjcoppens/add_fortran_interface
Added and tested fortran interfaces to C/C++
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2021-09-18 18:12:36 +02:00 |
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Francois Coppens
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0a179be8f3
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- Regularised function declarations argument syntax.
- Added asserts in test to check for NULL pointers.
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2021-09-18 18:07:05 +02:00 |
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Francois Coppens
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908e52b855
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All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly.
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2021-09-16 17:24:19 +02:00 |
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Francois Coppens
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c9e6bcdab1
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Almost done with fixing interfaces.
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2021-09-16 13:44:12 +02:00 |
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v1j4y
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3fa60a3009
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Implemented MOs. Needs testing. #32
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2021-09-15 18:30:41 +02:00 |
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v1j4y
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eaede28a73
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Tests pass for qmckl_dgemm. #32.
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2021-09-15 16:21:42 +02:00 |
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v1j4y
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cf3550b6b7
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Fixed some bugs, now compiles.
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2021-09-15 11:55:45 +02:00 |
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vijay
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61751c307f
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Merge branch 'master' into ao_mo_vj
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2021-09-15 11:21:21 +02:00 |
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Francois Coppens
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51bddd0864
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- Added Fortran- and C-interface blocks in Naive Sherman Morrison section.
- Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.
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2021-09-15 10:52:00 +02:00 |
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Francois Coppens
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37a408c9dd
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Add fortran interface
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2021-09-14 15:08:26 +02:00 |
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vijay
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90212829ee
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Merge pull request #35 from v1j4y/add_properties_SM
Added Properties for interface auto generation.
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2021-09-14 12:19:01 +02:00 |
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