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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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v1j4y
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ed5ec3c729
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Fixed ctx passing in e_pot. #41
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2021-10-13 18:27:04 +02:00 |
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v1j4y
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64b30dc10e
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Added elec date for en_pot. #41
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2021-10-13 18:26:45 +02:00 |
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v1j4y
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cff6b8a47a
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Added dimension of en_pot in definition. #41
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2021-10-13 18:21:59 +02:00 |
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v1j4y
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a6e625016c
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Added provider to repulsion in e_pot. #41
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2021-10-13 18:13:13 +02:00 |
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v1j4y
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ca61af7a3d
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Added providers for ee_pot and en_pot for e_pot. #41
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2021-10-13 18:07:15 +02:00 |
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v1j4y
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7bf52f0e01
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Fixed provider for potential energy. #41
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2021-10-13 18:02:28 +02:00 |
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v1j4y
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dcc5f09724
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Fixed provider for local_energy. #41
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2021-10-13 17:56:33 +02:00 |
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v1j4y
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ca5c332d85
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Fixed initialization of det_adj and det_value matrices. #41
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2021-10-13 16:55:12 +02:00 |
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v1j4y
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578bc43268
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Fix tests for det_inv_matrix. #41
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2021-10-13 16:44:19 +02:00 |
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v1j4y
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befc1a75fa
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Fix bug in det_inv_matrix dimension. #41
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2021-10-13 16:44:00 +02:00 |
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vijay
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19b4f93a0b
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Merge branch 'master' into wf_det_grad_cof
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2021-10-13 16:18:21 +02:00 |
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v1j4y
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ecac090e61
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Added todo to merge with master. #41
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2021-10-13 15:25:27 +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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v1j4y
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1efd6183d5
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Fixed dimensions in tests. #41
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2021-10-12 19:41:44 +02:00 |
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v1j4y
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713be68c2b
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Working on tests for determinant. #41
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2021-10-12 18:55:34 +02:00 |
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v1j4y
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b53b4afeab
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Fixed bug in size of mo_index list. #41
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2021-10-12 13:21:47 +02:00 |
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v1j4y
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2cf5366108
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removed fermi_num. #41
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2021-10-12 13:08:04 +02:00 |
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v1j4y
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8f550ab106
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removed print. #41
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2021-10-12 12:59:17 +02:00 |
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v1j4y
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eff9ed7954
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Working on tests for determinants.#41
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2021-10-12 12:58:53 +02:00 |
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vijay
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201e4e1315
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Merge branch 'master' into wf_det_grad_cof
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2021-10-12 12:02:24 +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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vijay
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68b136ed43
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Merge branch 'master' into wf_det_grad_cof
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2021-10-12 08:28:01 +02:00 |
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fd38bb09b9
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Merge branch 'master' of github.com:TREX-CoE/qmckl
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2021-10-12 00:31:22 +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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v1j4y
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5a875cbd2e
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Corrected merge. #41
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2021-10-11 23:15:11 +02:00 |
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vijay
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db7ceaddba
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Merge branch 'master' into wf_det_grad_cof
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2021-10-11 23:02:09 +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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