33#if !defined(_GRID_INTERFACE_H_)
34#define _GRID_INTERFACE_H_ 1
55 int *
charge,
int *mult)
const = 0;
59 int *nblcnt,
int (*iblcks)[2])
const = 0;
60 virtual void getExps(
int *maxl,
int **nucbas,
real (**aa)[2])
const = 0;
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition grid_interface.h:45
virtual void setShellRadii(real *shellRadii) const =0
int noOfShells
Definition grid_interface.h:49
int noOfBasisFuncs
Definition grid_interface.h:48
virtual ~GridGenMolInfo()
Definition grid_interface.h:61
int noOfAtoms
Definition grid_interface.h:47
virtual void getBlocks(const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
virtual void getExps(int *maxl, int **nucbas, real(**aa)[2]) const =0
GridGenMolInfo(int a, int b, int s)
Definition grid_interface.h:51
virtual void getAtom(int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
ergo_real real
Definition test.cc:46
int charge
Definition grid_test.cc:51
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69