sc_BEMSolvent man page

sc::BEMSolvent —

Synopsis

Inherits sc::DescribedClass.

Public Member Functions

BEMSolvent (const Ref< KeyVal > &)

void init ()

void done (int clear_surface=1)

int ncharge ()

Ref< Molecule > solvent ()

double solvent_density ()

double ** alloc_charge_positions ()

void free_charge_positions (double **a)

double ** alloc_normals ()

void free_normals (double **a)

double * alloc_efield_dot_normals ()

void free_efield_dot_normals (double *a)

double * alloc_charges ()

void free_charges (double *a)

void charge_positions (double **)

void normals (double **)

void compute_charges (double *efield_dot_normals, double *charge)

void normalize_charge (double enclosed_charge, double *charges)

double nuclear_charge_interaction_energy (double *nuclear_charge, double **charge_positions, double *charge)

double nuclear_interaction_energy (double **charge_positions, double *charge)

double self_interaction_energy (double **charge_positions, double *charge)

double polarization_charge (double *charge)

double area () const

double volume () const

double computed_enclosed_charge () const

double disp ()

double rep ()

double disprep ()

void init_system_matrix ()

Ref< TriangulatedImplicitSurface > surface () const

Ref< SCMatrixKit > matrixkit ()

Additional Inherited Members

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC