C Extension Libraries

CiderPress moves the convolution, interpolation, and spline/spline-adjoint operations used by nonlocal descriptors into compiled C libraries. Python owns the model settings, backend orchestration, and array layout. The extension layer consumes arrays with the shapes and memory conventions established by that interface.

The plane-wave library supplies FFT-grid NLDF kernels and their derivative operations. Other compiled sources support atom-centered convolution and mapping operations used by PySCF. Extension-interface tests run through the Python caller so that spin, feature, and grid axes are checked together with the C signature.

• Plane-wave Utilities (pwutil)
  • fft_plan_t
  • CIDERPW_PI
  • CIDERPW_R2C
  • CIDERPW_C2C
  • ciderpw_data
  • ciderpw_has_mpi()
  • ciderpw_allocate_buffers()
  • ciderpw_get_struct_size()
  • ciderpw_nullify()
  • ciderpw_finalize()
  • ciderpw_set_unit_cell()
  • ciderpw_new_anyspin()
  • ciderpw_create()
  • ciderpw_setup_kernel()
  • ciderpw_get_bound_inds()
  • ciderpw_get_recip_size()
  • ciderpw_get_real_size()
  • ciderpw_get_work_size()
  • ciderpw_get_work_pointer()
  • ciderpw_get_local_size_and_lda()
  • ciderpw_compute_kernels_helper()
  • ciderpw_compute_kernels_sym_helper()
  • ciderpw_compute_kernels()
  • ciderpw_compute_kernels_sym()
  • ciderpw_compute_kernels_t()
  • ciderpw_multiply_l1()
  • ciderpw_convolution_fwd()
  • ciderpw_convolution_bwd()
  • ciderpw_compute_features()
  • ciderpw_compute_potential()
  • ciderpw_eval_feature_vj()
  • ciderpw_add_potential_vj()
  • ciderpw_set_work()
  • ciderpw_zero_work()
  • ciderpw_fill_atom_info()
  • ciderpw_add_atom_info()
  • ciderpw_set_atom_info()
  • ciderpw_copy_work_array_recip()
  • ciderpw_copy_work_array_real()
  • ciderpw_copy_work_array()
  • ciderpw_unit_cell
  • ciderpw_kernel
  • ciderpw_data_obj