1033 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Anthony Scemama	6edb5a39d7	On some platforms, malloc(0) generates an error. Changed macro to CALLOC(N+1).	2022-05-06 11:08:09 +02:00
Anthony Scemama	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
Anthony Scemama	5ca632af2d	Merge pull request #91 from TREX-CoE/add-determinants ... Add I/O for determinants	2022-04-23 19:24:49 +02:00
q-posev	41c1bde0df	Ignore warnings about unused (generated) variables	2022-04-22 13:40:27 +02:00
q-posev	30c940e592	Teach SWIG to process bitfield_t pointers	2022-04-22 13:39:28 +02:00
q-posev	109f3ea41f	Add tests for to_orbital_list_up_dn functions	2022-04-22 13:18:29 +02:00
q-posev	32cb2255c4	Helper functions to convert bit-wise determinants into lists of orbitals	2022-04-22 13:15:32 +02:00
q-posev	114cbf3081	Fix the back_end value if TREXIO_AUTO is used	2022-04-15 19:17:29 +02:00
q-posev	8ac21bc11d	Fix backwards incompatibility of the HDF5 back end	2022-04-15 19:09:57 +02:00
q-posev	d39fe711db	Check consistency of the determinants in pre_close + add version numbers	2022-04-15 18:47:32 +02:00
q-posev	d07cc9793c	Merge branch 'master' into add-determinants	2022-04-15 15:32:45 +02:00
q-posev	7f16ade48f	Add tests	2022-04-15 15:21:20 +02:00
q-posev	c4ccd006ca	Add I/O for coefficient_size	2022-04-15 15:20:47 +02:00
q-posev	17ea14f648	Test I/O of coefficients for two states	2022-04-15 11:42:27 +02:00
q-posev	d80fb125b9	Add coefficients I/O to HDF5	2022-04-15 11:41:34 +02:00
q-posev	42ae31a4d1	Add coefficients to text back end and test	2022-04-14 16:35:32 +02:00
q-posev	2f6366412f	Add coefficients to front end	2022-04-14 16:32:35 +02:00
q-posev	aa14f9e477	Fix pre_close + handle inconsistent electron_num	2022-04-14 16:07:48 +02:00
q-posev	52512b7985	Fix backwards compativility of the HDF5 back end	2022-04-14 15:06:57 +02:00
q-posev	3d9f1c85c4	Fix compiler warnings introduced after merging walkers branch	2022-04-13 17:04:49 +02:00
q-posev	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 ... Electron coordinates	2022-04-13 16:38:58 +02:00
q-posev	d234694f33	Add state attrbitute and corresponding functions ... + remove useless try/except statements in the Python API	2022-04-13 16:38:29 +02:00
q-posev	f0189cb8da	Add state group	2022-04-13 16:37:10 +02:00
Anthony Scemama	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
q-posev	722453688b	Fix EOF detection for an arbitrary ranked dset	2022-04-12 11:48:21 +02:00
q-posev	4904de5674	Fix bug with broken data offset upon writing	2022-04-12 11:47:07 +02:00
q-posev	81c4283353	Add tests	2022-04-12 00:45:59 +02:00
q-posev	3a7707ed86	Patch the generator	2022-04-12 00:44:53 +02:00
q-posev	738d8de5ca	TEXT back end working	2022-04-12 00:41:57 +02:00
q-posev	ac41cd6080	Implement HDF5 functions for determinant_list I/O	2022-04-11 16:33:01 +02:00
q-posev	a3f70336d7	Add calls to HDF5 back end; overwrite determinant_num	2022-04-11 16:32:23 +02:00
q-posev	7d640b06dd	Reformat	2022-04-11 16:31:45 +02:00
q-posev	aa47ae4c2e	Working text back end [to test]	2022-04-11 13:13:56 +02:00
q-posev	a2fee3164b	[WIP] text back end	2022-04-11 09:26:54 +02:00
q-posev	e5d6104a63	[WIP] determinants	2022-04-06 18:26:57 +02:00
q-posev	dab10cf466	Add determinant group	2022-04-06 18:25:56 +02:00
Anthony Scemama	fe526ef8b9	python-install fails when SWIG is not installed	2022-03-31 14:19:41 +02:00
Anthony Scemama	e43dde90d9	If nelec != nup+ndn, rewrite nelec	2022-03-31 13:55:50 +02:00