Procedures

Returns the maximum radius in a radfunc's data

Computes the value of the pseudo-core charge at r @param ps is a handle to the psml information @param r is the radius It returns the pseudo-core charge density integrated over solid angle, so that Q_core = int{ valrr }

Computes the value of the pseudo-core kinetic energy density at r @param ps is a handle to the psml information @param r is the radius ??? It returns the pseudo-core kinetic energy density integrated over ??? solid angle, so that Q_core = int{ valrr }

Returns the library version in integer format

Returns the annotation associated to a grid. If a radial function handle is given, the annotation for that radial function's grid is returned. Otherwise, the return value is the annotation for the global grid. If there is no appropriate annotation, an empty structure is returned. @param ps is a handle to the psml information @param radfunc is a handle to a radial function structure

Evaluator by storage index

Sets various parameters for the operation of the evaluator

Computes the value of the valence charge at r @param ps is a handle to the psml information @param r is the radius It returns the valence charge density integrated over solid angle, so that Q_val = int{ valrr }

Computes the value of the valence kinetic energy density at r @param ps is a handle to the psml information @param r is the radius ??? It returns the valence kinetic energy density integrated over ??? solid angle, so that KE_val = int{ valrr }