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af828ea6cd
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Implement trexio_to_bitfield_list functions in all APIs
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2022-07-12 17:21:08 +02:00 |
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8428a0ab0f
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Fix compiler warning during strncpy
The size of 32 correspond to previously allocated block of memory and SHOULD be adapted accordingly
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2022-07-11 16:36:58 +02:00 |
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b656b13cc6
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More portable directory macros
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2022-07-11 16:28:46 +02:00 |
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3cd7cac8f1
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Fix potential buffer overflows in text back end
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2022-07-08 12:26:23 +02:00 |
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0bbe16efce
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Adapt the TEXT back end builder script
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2022-07-04 11:23:04 +02:00 |
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4ed3e0c6d0
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Implement trexio_has_group templates
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2022-07-04 11:22:31 +02:00 |
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q-posev
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005f9500d8
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Raise an error for unsafe dim arguments
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2022-06-01 16:38:43 +02:00 |
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0bee7bb8d9
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Moved popcount and trailz in private header
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2022-05-29 11:24:51 +02:00 |
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1034f3818e
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Shift indices of MOs to be 0-based in C and 1-based in Fortran
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2022-05-23 16:00:21 +02:00 |
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760d85612a
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Fix a bug in the to_orbital_list [Python]
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2022-05-19 17:16:20 +02:00 |
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bc89fdebb0
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Move the polymorphism description
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2022-05-18 14:56:46 +02:00 |
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c6b628e583
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Refactoring by adding a custom garbage collector
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2022-05-18 14:55:42 +02:00 |
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6edb5a39d7
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On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
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2022-05-06 11:08:09 +02:00 |
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q-posev
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dab4310efa
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Replace error stop with stop for portability
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2022-04-29 15:15:53 +02:00 |
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q-posev
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0ec37e59b5
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Exclude write_determinant_num funcs from the public API
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2022-04-29 14:59:25 +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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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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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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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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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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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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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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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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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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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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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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0e75cb42b5
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Add support for Python with statement
(see PEP 343 for more details)
|
2022-03-07 14:12:31 +01:00 |
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68d34a0ace
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use built-in trexio_text_free_group function for garbage collection
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2022-02-14 10:44:04 +01:00 |
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