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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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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27b17b57eb
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Merge pull request #44 from v1j4y/bug_fix_modims
Bug fix for modims.
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2021-10-11 22:43:10 +02:00 |
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v1j4y
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7c58d89626
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Implemented drift vector. #41
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2021-10-11 21:40:54 +02:00 |
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v1j4y
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edc6e0a4f6
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Added doc for the three energies. #41
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2021-10-11 18:48:48 +02:00 |
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v1j4y
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1be1317210
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Added local energy. #41
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2021-10-11 18:39:18 +02:00 |
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v1j4y
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131e510291
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Removed walk_num from MO dims. #41
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2021-10-11 18:32:00 +02:00 |
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v1j4y
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faba6a0cdc
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Bug fix for modims.
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2021-10-11 18:27:58 +02:00 |
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97e5392f5f
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Added 1 function in trexio
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2021-10-11 18:15:31 +02:00 |
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v1j4y
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5e67d1a0a2
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Done potential energy. #41
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2021-10-11 17:47:19 +02:00 |
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v1j4y
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9d542238e3
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Finished KE. #41
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2021-10-11 17:37:25 +02:00 |
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5989eaac36
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Added some functions for TREXIO basis
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2021-10-11 17:35:40 +02:00 |
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15d07b89a4
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get functions in AO return error code
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2021-10-11 17:35:15 +02:00 |
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v1j4y
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9722f09221
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Add org file. #41
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2021-10-11 16:12:14 +02:00 |
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v1j4y
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705af0b084
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Working on local energy. #41
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2021-10-11 16:06:23 +02:00 |
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v1j4y
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2b54d2bdf6
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Added sign for V_en term. #41
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2021-10-11 14:10:13 +02:00 |
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890e2de57d
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Merge branch 'master' into trexio
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2021-10-11 12:14:15 +02:00 |
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0537b35536
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Nucleus in trexio
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2021-10-11 12:11:22 +02:00 |
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v1j4y
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88178c5efa
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Added electron and nucleus potential. #41
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2021-10-11 11:34:42 +02:00 |
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vijay
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ccd179397b
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Merge branch 'master' into master
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2021-10-11 10:07:59 +02:00 |
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v1j4y
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2959281a10
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Removed qmckl_blas_func header. #41
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2021-10-11 10:04:27 +02:00 |
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vijay
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883774dba4
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Merge branch 'master' into wf_det_grad_cof
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2021-10-11 09:56:29 +02:00 |
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François Coppens
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8535e3c0b5
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Merge pull request #43 from fmgjcoppens/fix_context_passing
Fix passing of context from Fortran interface to C. Not sure if this …
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2021-10-10 16:24:43 +02:00 |
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