32 #if !defined(_GRID_ATOMIC_H_)
33 #define _GRID_ATOMIC_H_ 1
virtual void generate(real *r, real *w)
Generates grid point positions and weights using Gauss-Chebyshev quadrature of second kind...
Definition: grid_atomic.cc:110
Definition: grid_atomic.h:66
double ergo_real
Definition: realtype.h:53
RadialScheme(const char *n)
Definition: grid_atomic.h:51
int maxL
Definition: grid_atomic.h:84
virtual void generate(real *r, real *w)
Generates grid point positions and associated weights using LMG method.
Definition: grid_atomic.cc:366
virtual void generate(real *r, real *w)
Actual generation of the radial quadrature.
Definition: grid_atomic.cc:183
int gridSize
Definition: grid_atomic.h:50
const real BraggRadii[]
vector of atoms' Bragg radii.
Definition: grid_atomic.cc:37
ergo_long_real long_real
Definition: grid_atomic.h:41
virtual void init(int myNumber, int charge, real threshold)
Initializes the LMG radial grid generator for given atom charge and acceptable error threshold...
Definition: grid_atomic.cc:322
RadialSchemeGC2()
Definition: grid_atomic.h:60
const char * name
Definition: grid_atomic.h:49
Grid Generator interface.
Definition: grid_atomic.h:58
void * quadData
Definition: grid_atomic.h:59
virtual void generate(real *r, real *w)=0
int * nucorb
Definition: grid_atomic.h:82
Definition: grid_atomic.h:74
int size() const
Definition: grid_atomic.h:52
double ergo_long_real
Definition: realtype.h:54
RadialSchemeLMG(const GridGenMolInfo &ggmi_)
Definition: grid_atomic.cc:210
virtual ~RadialSchemeLMG()
Definition: grid_atomic.cc:377
ergo_real real
Definition: grid_atomic.h:40
real grdc
Definition: grid_atomic.h:86
real(* aa)[2]
Definition: grid_atomic.h:83
virtual void init(int myNumber, int charge, real threshold)=0
ergo_real real
Definition: cubature_rules.h:33
Header file with typedefs for matrix and vector types.
GridGenMolInfo is an abstract class providing information about the molecule so that the grid generat...
Definition: grid_interface.h:43
RadialScheme describes the radial grid.
Definition: grid_atomic.h:48
real zeta
Definition: grid_atomic.h:67
real eph
Definition: grid_atomic.h:86
real h
Definition: grid_atomic.h:86
int charge
Definition: grid_test.cc:49
RadialSchemeTurbo()
Definition: grid_atomic.h:68
virtual void init(int myNumber, int charge, real threshold)
Initializes RadialSchemeGC2 grid generator.
Definition: grid_atomic.cc:88
const unsigned BraggSize
Number of defined elements in BraggRadii array.
Definition: grid_atomic.cc:73
virtual ~RadialScheme()
Definition: grid_atomic.h:55
const GridGenMolInfo & ggmi
Definition: grid_atomic.h:81
real rl
Definition: grid_atomic.h:86
virtual void init(int myNumber, int charge, real threshold)
This quadrature follows [JCP 102, 346 (1995)].
Definition: grid_atomic.cc:144