34 #if !defined(_GRID_ATOMIC_H_) 35 #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:112
Definition: grid_atomic.h:68
double ergo_real
Definition: realtype.h:69
RadialScheme(const char *n)
Definition: grid_atomic.h:53
int maxL
Definition: grid_atomic.h:86
virtual void generate(real *r, real *w)
Generates grid point positions and associated weights using LMG method.
Definition: grid_atomic.cc:368
virtual void generate(real *r, real *w)
Actual generation of the radial quadrature.
Definition: grid_atomic.cc:185
int gridSize
Definition: grid_atomic.h:52
const real BraggRadii[]
vector of atoms' Bragg radii.
Definition: grid_atomic.cc:39
Code for setting up basis functions starting from shells.
ergo_long_real long_real
Definition: grid_atomic.h:43
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:324
RadialSchemeGC2()
Definition: grid_atomic.h:62
ergo_real real
Definition: test.cc:46
const char * name
Definition: grid_atomic.h:51
int size() const
Definition: grid_atomic.h:54
Grid Generator interface.
Definition: grid_atomic.h:60
void * quadData
Definition: grid_atomic.h:61
Definition of the main floating-point datatype used; the ergo_real type.
virtual void generate(real *r, real *w)=0
int * nucorb
Definition: grid_atomic.h:84
Definition: grid_atomic.h:76
double ergo_long_real
Definition: realtype.h:70
RadialSchemeLMG(const GridGenMolInfo &ggmi_)
Definition: grid_atomic.cc:212
virtual ~RadialSchemeLMG()
Definition: grid_atomic.cc:379
ergo_real real
Definition: grid_atomic.h:42
real grdc
Definition: grid_atomic.h:88
real(* aa)[2]
Definition: grid_atomic.h:85
virtual void init(int myNumber, int charge, real threshold)=0
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:45
RadialScheme describes the radial grid.
Definition: grid_atomic.h:50
real zeta
Definition: grid_atomic.h:69
real eph
Definition: grid_atomic.h:88
real h
Definition: grid_atomic.h:88
int charge
Definition: grid_test.cc:51
RadialSchemeTurbo()
Definition: grid_atomic.h:70
virtual void init(int myNumber, int charge, real threshold)
Initializes RadialSchemeGC2 grid generator.
Definition: grid_atomic.cc:90
const unsigned BraggSize
Number of defined elements in BraggRadii array.
Definition: grid_atomic.cc:75
virtual ~RadialScheme()
Definition: grid_atomic.h:57
const GridGenMolInfo & ggmi
Definition: grid_atomic.h:83
real rl
Definition: grid_atomic.h:88
virtual void init(int myNumber, int charge, real threshold)
This quadrature follows [JCP 102, 346 (1995)].
Definition: grid_atomic.cc:146