diff --git a/src/templates_hdf5/templator_hdf5.org b/src/templates_hdf5/templator_hdf5.org index ea1dbed..81ee31d 100644 --- a/src/templates_hdf5/templator_hdf5.org +++ b/src/templates_hdf5/templator_hdf5.org @@ -975,6 +975,105 @@ trexio_hdf5_delete_$group$ (trexio_t* const file) } #+end_src +* Source code for the determinant part + + Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled. + Chunks are used to read/write the data to prevent memory overflow. Chunks have a given ~int64_t dims[0]*dims[1]~. + Size specifies the number of data items (e.g. determinants) to process. + + #+begin_src c :tangle hrw_determinant_hdf5.h :exports none +trexio_exit_code trexio_hdf5_has_determinant_list(trexio_t* const file); +trexio_exit_code trexio_hdf5_read_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, int64_t* const eof_read_size, int64_t* const list); +trexio_exit_code trexio_hdf5_write_determinant_list(trexio_t* const file, const int64_t offset_file, const uint32_t rank, const uint64_t* dims, const int64_t* list); + #+end_src + + #+begin_src c :tangle read_determinant_hdf5.c +trexio_exit_code trexio_hdf5_read_determinant_list(trexio_t* const file, + const int64_t offset_file, + const uint32_t rank, + const uint64_t* dims, + int64_t* const eof_read_size, + int64_t* const list) +{ + if (file == NULL) return TREXIO_INVALID_ARG_1; + if (eof_read_size == NULL) return TREXIO_INVALID_ARG_5; + + const trexio_hdf5_t* f = (const trexio_hdf5_t*) file; + + char dset_det_name[256] = "determinant_list"; + + hsize_t offset[1] = {(hsize_t) offset_file * dims[1]}; + hsize_t count[1] = {(hsize_t) dims[0] * dims[1]}; + + /* Attempt to read determinants (if EOF -> eof_read_size is modified with the number of elements read and return code is TREXIO_END) + 0 argument below is requires to skip internal treatment specific to sparse indices (i.e. their de-compression).*/ + return trexio_hdf5_open_read_dset_sparse(f->determinant_group, dset_det_name, offset, count, eof_read_size, 0, list); +} + #+end_src + + #+begin_src c :tangle write_determinant_hdf5.c +trexio_exit_code trexio_hdf5_write_determinant_list(trexio_t* const file, + const int64_t offset_file, + const uint32_t rank, + const uint64_t* dims, + const int64_t* list) +{ + + if (file == NULL) return TREXIO_INVALID_ARG_1; + + trexio_hdf5_t* f = (trexio_hdf5_t*) file; + + hid_t det_dtype = H5T_NATIVE_INT64; + uint64_t size_ranked = dims[1]*dims[0]; + + /* Arrays of chunk dims that will be used for chunking the dataset */ + const hsize_t chunk_dims[1] = {size_ranked}; + + /* Indices and values are stored as 2 independent datasets in the HDF5 file */ + char dset_det_name[256] = "determinant_list"; + + trexio_exit_code rc_write = TREXIO_FAILURE; + /* NOTE: chunk size is set upon creation of the HDF5 dataset and cannot be changed ! */ + if ( H5LTfind_dataset(f->determinant_group, dset_det_name) != 1 ) { + /* If the file does not exist -> create it and write */ + + /* Create chunked dataset with index_dtype datatype and write indices into it */ + rc_write = trexio_hdf5_create_write_dset_sparse(f->determinant_group, dset_det_name, index_dtype, chunk_dims, list); + if (rc_write != TREXIO_SUCCESS) return rc_write; + + } else { + /* If the file exists -> open it and write */ + hsize_t offset_data[1] = {(hsize_t) offset_file * dims[1]}; + + /* Create chunked dataset with index_dtype datatype and write indices into it */ + rc_write = trexio_hdf5_open_write_dset_sparse(f->determinant_group, dset_det_name, det_dtype, chunk_dims, offset_data, list); + if (rc_write != TREXIO_SUCCESS) return rc_write; + + } + + return TREXIO_SUCCESS; +} + #+end_src + + #+begin_src c :tangle has_determinant_hdf5.c +trexio_exit_code trexio_hdf5_has_determinant_list(trexio_t* const file) +{ + if (file == NULL) return TREXIO_INVALID_ARG_1; + + trexio_hdf5_t* f = (trexio_hdf5_t*) file; + + herr_t status = H5LTfind_dataset(f->determinant_group, "determinant_list"); + /* H5LTfind_dataset returns 1 if dataset exists, 0 otherwise */ + if (status == 1){ + return TREXIO_SUCCESS; + } else if (status == 0) { + return TREXIO_HAS_NOT; + } else { + return TREXIO_FAILURE; + } +} + #+end_src + * Helper functions #+begin_src c :tangle helpers_hdf5.c