Modules List

Here is a list of all documented modules with brief descriptions:

[detail level 12]

Nddx	High-level module of the ddX software
▼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_cosmo	High-level subroutines for ddcosmo
Nddx_definitions	Compile-time constants and definitions
Nddx_gradients	Core routines and parameters specific to gradients
Nddx_harmonics	Harmonics-related core routines
Nddx_legacy	Routines which are only used by the tests and should not be used by external software
Nddx_lpb	High-level subroutines for ddlpb
Nddx_lpb_core	Core routines and parameters specific to ddLPB
Nddx_multipolar_solutes	Routines to build rhs (phi and psi)
Nddx_operators	Operators shared among ddX methods
▼Nddx_parameters	Module to treat properly user input parameters
Cddx_params_type	Type to check and store user input parameters
Nddx_pcm	High-level subroutines for ddpcm
▼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