Module ffi_dynamic 

FFI module for dftd4 (dynamic loading).

This module provides dynamic loading support.

Rule and guide of dynamic loading

By enabling the dynamic_loading feature (which is the default), the crate will attempt to load the dftd4 shared library at runtime. The loading process will search for the library in multiple locations, by the following order:

1. User-defined candidates via environment variables DFTD4_DYLOAD.
2. LD_LIBRARY_PATH style discovery via environment variables LD_LIBRARY_PATH (Linux), DYLD_LIBRARY_PATH and DYLD_FALLBACK_LIBRARY_PATH (macOS), PATH (Windows). Note we are not distinguishing different operating systems, so all these environment variables will be checked on all platforms.
3. Python interpreter path discovery: For each python interpreter found, the library is expected to be at the lib directory of the python installation. For example, if python is at /path/bin/python, the library is expected at /path/lib/libdftd4.so.
   • The python interpreter path of DFTD4_PYTHON_PATH environment variable, if set.
   • The conda prefix path of CONDA_PREFIX environment variable, if set.
   • The python interpreter path in PATH environment variable, if exists. Will first check python, then python3.
4. Standard system candidates, such as lib{LIB_NAME_LINK}.so in some common library directories such as /usr/lib, /usr/local/lib, and /lib.

For API developer, if you want to check the library libdftd4.so loading sequence, you can try the following code:

let candidates = unsafe { &dftd4::ffi::dyload_lib().__libraries_path };
println!("Library loading candidates: {candidates:#?}");

Structs

DyLoadLib

_dftd4_error

_dftd4_model

_dftd4_param

_dftd4_structure

Constants

LIB_NAME

LIB_NAME_LINK

LIB_NAME_SHOW

MOD_NAME

Functions

dftd4_check_error^⚠

dftd4_custom_d4_model^⚠

dftd4_custom_d4s_model^⚠

dftd4_delete_error^⚠

dftd4_delete_model^⚠

dftd4_delete_param^⚠

dftd4_delete_structure^⚠

dftd4_get_dispersion^⚠

dftd4_get_error^⚠

dftd4_get_numerical_hessian^⚠

dftd4_get_pairwise_dispersion^⚠

dftd4_get_properties^⚠

dftd4_get_version^⚠

dftd4_load_rational_damping^⚠

dftd4_new_d4_model^⚠

dftd4_new_d4s_model^⚠

dftd4_new_error^⚠

dftd4_new_rational_damping^⚠

dftd4_new_structure^⚠

dftd4_set_model_realspace_cutoff^⚠

dftd4_set_model_realspace_cutoff_smooth^⚠

dftd4_update_structure^⚠

dyload_lib^⚠

Type Aliases

dftd4_error

Error handle class

dftd4_model

Dispersion model class

dftd4_param

Damping parameter class

dftd4_structure

Molecular structure data class