440 Commits

Author	SHA1	Message	Date
q-posev	bdf770d617	Fix Python tests and static checker warnings	2022-09-28 12:48:18 +02:00
q-posev	b36b63347f	Refactor to allow arbitrary dimensions of sparse datasets	2022-09-28 12:17:54 +02:00
q-posev	99d0ef70bd	Remove excited state switch for I/O and add state_id	2022-09-28 10:22:56 +02:00
q-posev	6ba8c5ddc3	Buffered floats v1: determinant tests pass	2022-09-27 19:56:09 +02:00
q-posev	7fc4465d33	Add functions to force flushing of data buffers	2022-09-13 11:29:59 +02:00
Evgeny Posenitskiy	43bb57de59	Fix line truncation	2022-07-12 19:35:15 +02:00
q-posev	af828ea6cd	Implement trexio_to_bitfield_list functions in all APIs	2022-07-12 17:21:08 +02:00
q-posev	8428a0ab0f	Fix compiler warning during strncpy ... The size of 32 correspond to previously allocated block of memory and SHOULD be adapted accordingly	2022-07-11 16:36:58 +02:00
q-posev	b656b13cc6	More portable directory macros	2022-07-11 16:28:46 +02:00
q-posev	3cd7cac8f1	Fix potential buffer overflows in text back end	2022-07-08 12:26:23 +02:00
q-posev	0bbe16efce	Adapt the TEXT back end builder script	2022-07-04 11:23:04 +02:00
q-posev	4ed3e0c6d0	Implement trexio_has_group templates	2022-07-04 11:22:31 +02:00
q-posev	005f9500d8	Raise an error for unsafe dim arguments	2022-06-01 16:38:43 +02:00
Anthony Scemama	0bee7bb8d9	Moved popcount and trailz in private header	2022-05-29 11:24:51 +02:00
q-posev	1034f3818e	Shift indices of MOs to be 0-based in C and 1-based in Fortran	2022-05-23 16:00:21 +02:00
q-posev	760d85612a	Fix a bug in the to_orbital_list [Python]	2022-05-19 17:16:20 +02:00
q-posev	bc89fdebb0	Move the polymorphism description	2022-05-18 14:56:46 +02:00
q-posev	c6b628e583	Refactoring by adding a custom garbage collector	2022-05-18 14:55:42 +02:00
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
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	c1131347a8	Add get_int64_num function	2022-04-29 12:15:44 +02:00
q-posev	30c940e592	Teach SWIG to process bitfield_t pointers	2022-04-22 13:39:28 +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	c4ccd006ca	Add I/O for coefficient_size	2022-04-15 15:20:47 +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
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
Anthony Scemama	cc447a4933	Fix CMake	2022-04-13 10:44:58 +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	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	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