q-posev
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9bbfc34ee5
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Update unit tests to use get_int64_num
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2022-04-29 12:17:38 +02:00 |
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q-posev
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c1131347a8
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Add get_int64_num function
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2022-04-29 12:15:44 +02:00 |
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5ca632af2d
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Merge pull request #91 from TREX-CoE/add-determinants
Add I/O for determinants
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2022-04-23 19:24:49 +02:00 |
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41c1bde0df
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Ignore warnings about unused (generated) variables
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2022-04-22 13:40:27 +02:00 |
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30c940e592
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Teach SWIG to process bitfield_t pointers
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2022-04-22 13:39:28 +02:00 |
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109f3ea41f
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Add tests for to_orbital_list_up_dn functions
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2022-04-22 13:18:29 +02:00 |
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32cb2255c4
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Helper functions to convert bit-wise determinants into lists of orbitals
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2022-04-22 13:15:32 +02:00 |
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114cbf3081
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Fix the back_end value if TREXIO_AUTO is used
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2022-04-15 19:17:29 +02:00 |
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8ac21bc11d
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Fix backwards incompatibility of the HDF5 back end
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2022-04-15 19:09:57 +02:00 |
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d39fe711db
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Check consistency of the determinants in pre_close + add version numbers
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2022-04-15 18:47:32 +02:00 |
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d07cc9793c
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Merge branch 'master' into add-determinants
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2022-04-15 15:32:45 +02:00 |
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7f16ade48f
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Add tests
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2022-04-15 15:21:20 +02:00 |
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c4ccd006ca
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Add I/O for coefficient_size
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2022-04-15 15:20:47 +02:00 |
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17ea14f648
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Test I/O of coefficients for two states
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2022-04-15 11:42:27 +02:00 |
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d80fb125b9
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Add coefficients I/O to HDF5
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2022-04-15 11:41:34 +02:00 |
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42ae31a4d1
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Add coefficients to text back end and test
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2022-04-14 16:35:32 +02:00 |
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2f6366412f
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Add coefficients to front end
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2022-04-14 16:32:35 +02:00 |
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aa14f9e477
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Fix pre_close + handle inconsistent electron_num
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2022-04-14 16:07:48 +02:00 |
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52512b7985
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Fix backwards compativility of the HDF5 back end
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2022-04-14 15:06:57 +02:00 |
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3d9f1c85c4
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Fix compiler warnings introduced after merging walkers branch
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2022-04-13 17:04:49 +02:00 |
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33838546c7
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Merge branch 'master' into add-determinants
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2022-04-13 16:56:31 +02:00 |
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Evgeny Posenitskiy
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dc783bc1e0
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Merge pull request #89 from TREX-CoE/walkers
Electron coordinates
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2022-04-13 16:38:58 +02:00 |
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d234694f33
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Add state attrbitute and corresponding functions
+ remove useless try/except statements in the Python API
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2022-04-13 16:38:29 +02:00 |
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f0189cb8da
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Add state group
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2022-04-13 16:37:10 +02:00 |
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cc447a4933
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Fix CMake
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2022-04-13 10:44:58 +02:00 |
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q-posev
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3bc8a449db
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Add Python test for determinants
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2022-04-12 19:08:43 +02:00 |
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q-posev
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15407b34f6
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Add Python interface
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2022-04-12 19:07:06 +02:00 |
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q-posev
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e3238f792a
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Fix compiler warning
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2022-04-12 16:36:35 +02:00 |
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q-posev
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f333c9a20f
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Fortran test determinants and minor changes
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2022-04-12 16:36:04 +02:00 |
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q-posev
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c4177465bc
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Add safe and Fortran APIs for determinants
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2022-04-12 16:34:42 +02:00 |
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q-posev
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1dc0f0f089
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Manually add source code for determinants
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2022-04-12 11:49:02 +02:00 |
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q-posev
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722453688b
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Fix EOF detection for an arbitrary ranked dset
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2022-04-12 11:48:21 +02:00 |
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q-posev
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4904de5674
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Fix bug with broken data offset upon writing
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2022-04-12 11:47:07 +02:00 |
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q-posev
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81c4283353
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Add tests
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2022-04-12 00:45:59 +02:00 |
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q-posev
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3a7707ed86
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Patch the generator
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2022-04-12 00:44:53 +02:00 |
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q-posev
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738d8de5ca
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TEXT back end working
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2022-04-12 00:41:57 +02:00 |
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ac41cd6080
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Implement HDF5 functions for determinant_list I/O
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2022-04-11 16:33:01 +02:00 |
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a3f70336d7
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Add calls to HDF5 back end; overwrite determinant_num
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2022-04-11 16:32:23 +02:00 |
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7d640b06dd
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Reformat
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2022-04-11 16:31:45 +02:00 |
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aa47ae4c2e
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Working text back end [to test]
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2022-04-11 13:13:56 +02:00 |
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q-posev
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a2fee3164b
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[WIP] text back end
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2022-04-11 09:26:54 +02:00 |
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q-posev
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e5d6104a63
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[WIP] determinants
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2022-04-06 18:26:57 +02:00 |
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q-posev
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dab10cf466
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Add determinant group
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2022-04-06 18:25:56 +02:00 |
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fe526ef8b9
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python-install fails when SWIG is not installed
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2022-03-31 14:19:41 +02:00 |
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e43dde90d9
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If nelec != nup+ndn, rewrite nelec
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2022-03-31 13:55:50 +02:00 |
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15c8e10184
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Added test
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2022-03-31 13:53:57 +02:00 |
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8262b97104
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Merge branch 'walkers' of github.com:TREX-CoE/trexio into walkers
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2022-03-31 13:34:41 +02:00 |
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6e887528d7
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Added qmc group
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2022-03-31 11:46:15 +02:00 |
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54884358e5
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Update docs on the HDF5 dataset naming issue
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2022-03-11 13:53:11 +01:00 |
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823372aa89
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Align Python API version with the upstream C
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2022-03-07 14:39:06 +01:00 |
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