q-posev
53a408953d
Update the wheels scripts and add benzene data
2022-06-01 17:52:52 +02:00
q-posev
2876d73885
Switch to pytest for unit testing
2022-06-01 17:42:30 +02:00
q-posev
129f5b6f83
Including conda and pytest in README
2022-06-01 17:02:41 +02:00
q-posev
005f9500d8
Raise an error for unsafe dim arguments
2022-06-01 16:38:43 +02:00
0bee7bb8d9
Moved popcount and trailz in private header
2022-05-29 11:24:51 +02:00
Evgeny Posenitskiy
a308146ded
Add ingredients for periodic calculations ( #92 )
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* Add ingredients for periodic calculations
* Add pbc group and k-point attribute
* Fix dimensions for k_point
* Remove dimensions for k_point
* Update the JSON output block for the MO
2022-05-25 10:07:59 +02:00
9186a9493f
Adapt the tests to shifted MO indices
2022-05-23 16:02:45 +02:00
1034f3818e
Shift indices of MOs to be 0-based in C and 1-based in Fortran
2022-05-23 16:00:21 +02:00
760d85612a
Fix a bug in the to_orbital_list [Python]
2022-05-19 17:16:20 +02:00
a976c78d63
Update ChangeLog
2022-05-19 17:15:48 +02:00
bc89fdebb0
Move the polymorphism description
2022-05-18 14:56:46 +02:00
c6b628e583
Refactoring by adding a custom garbage collector
2022-05-18 14:55:42 +02:00
24b1ce6b35
Adapt the generator for dim readonly
2022-05-18 11:55:40 +02:00
ddeb452715
Add dim readonly type and docs
2022-05-18 11:54:50 +02:00
6edb5a39d7
On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).
2022-05-06 11:08:09 +02:00
f00505a763
Add configure --with-efence to debug memory issues
2022-05-06 11:07:26 +02:00
q-posev
dab4310efa
Replace error stop with stop for portability
2022-04-29 15:15:53 +02:00
q-posev
0ec37e59b5
Exclude write_determinant_num funcs from the public API
2022-04-29 14:59:25 +02:00
q-posev
e37e950d85
Add python-install description to README
2022-04-29 12:52:05 +02:00
q-posev
9bbfc34ee5
Update unit tests to use get_int64_num
2022-04-29 12:17:38 +02:00
q-posev
c1131347a8
Add get_int64_num function
2022-04-29 12:15:44 +02:00
5ca632af2d
Merge pull request #91 from TREX-CoE/add-determinants
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Add I/O for determinants
2022-04-23 19:24:49 +02:00
41c1bde0df
Ignore warnings about unused (generated) variables
2022-04-22 13:40:27 +02:00
30c940e592
Teach SWIG to process bitfield_t pointers
2022-04-22 13:39:28 +02:00
109f3ea41f
Add tests for to_orbital_list_up_dn functions
2022-04-22 13:18:29 +02:00
32cb2255c4
Helper functions to convert bit-wise determinants into lists of orbitals
2022-04-22 13:15:32 +02:00
114cbf3081
Fix the back_end value if TREXIO_AUTO is used
2022-04-15 19:17:29 +02:00
8ac21bc11d
Fix backwards incompatibility of the HDF5 back end
2022-04-15 19:09:57 +02:00
d39fe711db
Check consistency of the determinants in pre_close + add version numbers
2022-04-15 18:47:32 +02:00
d07cc9793c
Merge branch 'master' into add-determinants
2022-04-15 15:32:45 +02:00
7f16ade48f
Add tests
2022-04-15 15:21:20 +02:00
c4ccd006ca
Add I/O for coefficient_size
2022-04-15 15:20:47 +02:00
17ea14f648
Test I/O of coefficients for two states
2022-04-15 11:42:27 +02:00
d80fb125b9
Add coefficients I/O to HDF5
2022-04-15 11:41:34 +02:00
42ae31a4d1
Add coefficients to text back end and test
2022-04-14 16:35:32 +02:00
2f6366412f
Add coefficients to front end
2022-04-14 16:32:35 +02:00
aa14f9e477
Fix pre_close + handle inconsistent electron_num
2022-04-14 16:07:48 +02:00
52512b7985
Fix backwards compativility of the HDF5 back end
2022-04-14 15:06:57 +02:00
3d9f1c85c4
Fix compiler warnings introduced after merging walkers branch
2022-04-13 17:04:49 +02:00
33838546c7
Merge branch 'master' into add-determinants
2022-04-13 16:56:31 +02:00
Evgeny Posenitskiy
dc783bc1e0
Merge pull request #89 from TREX-CoE/walkers
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Electron coordinates
2022-04-13 16:38:58 +02:00
d234694f33
Add state attrbitute and corresponding functions
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+ remove useless try/except statements in the Python API
2022-04-13 16:38:29 +02:00
f0189cb8da
Add state group
2022-04-13 16:37:10 +02:00
cc447a4933
Fix CMake
2022-04-13 10:44:58 +02:00
q-posev
3bc8a449db
Add Python test for determinants
2022-04-12 19:08:43 +02:00
q-posev
15407b34f6
Add Python interface
2022-04-12 19:07:06 +02:00
q-posev
e3238f792a
Fix compiler warning
2022-04-12 16:36:35 +02:00
q-posev
f333c9a20f
Fortran test determinants and minor changes
2022-04-12 16:36:04 +02:00
q-posev
c4177465bc
Add safe and Fortran APIs for determinants
2022-04-12 16:34:42 +02:00
q-posev
1dc0f0f089
Manually add source code for determinants
2022-04-12 11:49:02 +02:00
