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970026c9a6
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Removed QMCKL_DEVEL=1 in configure
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2021-11-01 09:55:51 +01:00 |
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cc4382997a
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Improved autoconf scripts
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2021-10-28 17:58:15 +02:00 |
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d36810ce37
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Fix Fortran BLAS && -> .and.
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2021-10-17 17:57:15 +02:00 |
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6d3eb35b7f
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style for documentation
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2021-10-15 12:09:48 +02:00 |
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7538a879fc
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Fix documentation
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2021-10-14 21:57:28 +02:00 |
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1a713455f8
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Fixed DGEMM
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2021-10-14 21:53:00 +02:00 |
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b3e3b0b6dc
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Fixing build
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2021-10-14 21:45:30 +02:00 |
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284145be65
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-14 21:44:02 +02:00 |
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1cb4365a29
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-14 21:40:51 +02:00 |
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2587a046de
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Fixed #48
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2021-10-14 21:40:14 +02:00 |
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08f13d29b4
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Cleaning tangle
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2021-10-14 21:39:08 +02:00 |
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4a3a169e03
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Less verbose output when tangling
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2021-10-14 19:53:00 +02:00 |
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f2b1c76e39
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Update gh-pages.yml
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2021-10-14 19:49:07 +02:00 |
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f8e80b2113
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Remove unused variables
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2021-10-14 18:54:48 +02:00 |
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acb034e88b
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Remove annoying warning in debug
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2021-10-14 18:53:31 +02:00 |
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7ea06ffcce
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README
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2021-10-14 17:07:16 +02:00 |
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f04981edd8
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Merge pull request #45 from TREX-CoE/trexio
Trexio
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2021-10-14 16:49:23 +02:00 |
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1e8e91b61b
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Minor changes in mo
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2021-10-14 16:45:40 +02:00 |
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8fb59bce14
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Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio
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2021-10-14 16:33:06 +02:00 |
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86c8187d7e
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Fix broken builds
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2021-10-14 16:32:58 +02:00 |
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ef25dd3c2e
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Update test-build.yml
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2021-10-14 16:17:48 +02:00 |
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c434f9507c
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Update test-build.yml
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2021-10-14 16:14:22 +02:00 |
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b8f01737ea
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Merge branch 'trexio' of github.com:TREX-CoE/qmckl into trexio
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2021-10-14 11:57:00 +02:00 |
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7b5a80e3d5
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Use new trexio
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2021-10-14 11:08:30 +02:00 |
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c4467abb28
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Merge branch 'master' into trexio
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2021-10-14 10:52:35 +02:00 |
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4e36bba278
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Fixed distcheck with updated trexio
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2021-10-14 10:50:51 +02:00 |
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8d190de55a
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Merge pull request #27 from PurplePachyderm/master
Integration of Verificarlo CI
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2021-10-13 15:03:50 +02:00 |
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Aurélien Delval
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3cf86817f4
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Fix merge issue with qmckl_ao.org
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2021-10-13 15:01:23 +02:00 |
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Aurélien Delval
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c84deac647
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Merge branch 'master' into master
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2021-10-13 14:11:07 +02:00 |
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Pablo de Oliveira Castro
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9c2d01b33d
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Typo in orgmode table
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2021-10-13 13:19:35 +02:00 |
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bae4692154
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Merge pull request #47 from TREX-CoE/sherman-determinant
Sherman determinant
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2021-10-13 12:17:11 +02:00 |
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Pablo Oliveira
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1859a2b6d7
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Fix indentation
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2021-10-13 12:03:18 +02:00 |
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Pablo Oliveira
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4f2e8b6d8e
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Update determinant in the SM+WB splitting versions
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2021-10-13 11:55:20 +02:00 |
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Pablo Oliveira
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9ca88679f9
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Update determinant in Woodbury 3x3
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2021-10-13 10:51:42 +02:00 |
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Pablo Oliveira
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94e9b13963
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Update determinant in Woodbury 2x2 and fix tests
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2021-10-13 10:45:54 +02:00 |
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Pablo Oliveira
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b05390a273
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Update determinant in qmckl_sherman_morrison
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2021-10-13 10:31:24 +02:00 |
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6afb78429a
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Added new test
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2021-10-13 10:10:09 +02:00 |
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Pablo de Oliveira Castro
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7fdc1e8346
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Merge branch 'master' into master
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2021-10-13 09:32:31 +02:00 |
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990cfd756e
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Update test-build.yml
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2021-10-12 11:48:48 +02:00 |
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9f66bdc836
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Update test-build.yml
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2021-10-12 11:35:42 +02:00 |
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6ac17bc76e
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Merge pull request #46 from TREX-CoE/master
Update test-build.yml
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2021-10-12 11:28:02 +02:00 |
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b0fa668c77
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Update test-build.yml
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2021-10-12 11:25:05 +02:00 |
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f9cca71b5f
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Merge branch 'master' into trexio
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2021-10-12 00:26:48 +02:00 |
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db59021544
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Install HDF5 for trexio
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2021-10-12 00:17:14 +02:00 |
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d17b0f88d1
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Install trexio in GH actions
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2021-10-12 00:15:38 +02:00 |
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f43a4ebff8
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Reading MOs from TREXIO. Modified MOs API
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2021-10-12 00:10:01 +02:00 |
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vijay
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f13d45f82f
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Merge branch 'master' into master
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2021-10-11 23:31:51 +02:00 |
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e620e78938
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Basis read from trexio
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2021-10-11 23:26:12 +02:00 |
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ecfe58a966
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Fixed cppcheck in AOs
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2021-10-11 22:53:50 +02:00 |
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713008097a
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Merge branch 'master' into trexio
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2021-10-11 22:43:39 +02:00 |
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