Data Types List

Here are the data types with brief descriptions:

[detail level 12]

▼Nddx_cinterface
Cddx_setup_type
▼Nddx_constants	Run-time constants
Cddx_constants_type	Container for precomputed constants
▼Nddx_core	Core routines and parameters of the ddX software
Cddx_electrostatics_type	Container for the electrostatic properties. Since different methods require different electrostatic properties, defining this kind of general purpose container simplify the interfaces as we don't need different interfaces for different methods
Cddx_state_type	This defined type contains the primal and adjoint RHSs, the solution of the primal and adjoint linear systems, useful intermediates for the computation of the forces, and the information about the convergence of the linear system solver (time, number of iterations, relative difference at each iteration)
Cddx_type	Main ddX type that stores all the required information. Container for the params, contants and workspace derived types
▼Nddx_errors
Cddx_error_type	DdX type for containing ddx_error information
▼Nddx_parameters	Module to treat properly user input parameters
Cddx_params_type	Type to check and store user input parameters
▼Nddx_solvers	Core routines and parameters of ddX software
Cmatvec_interface
Cmatvec_interface_external
Cnorm_interface
▼Nddx_workspace	Workspace for temporary buffers
Cddx_workspace_type	Container for temporary arrays