MsmMacros.h File Reference

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Macros
#define	ROUNDUP_QUOTIENT(n, k)   (((n)/(k)) + (((n)%(k)) != 0))
#define	SPOLY(pg, pdg, ra, split)
#define	STENCIL_1D(_phi, _delta, _approx)
#define	D_STENCIL_1D(_dphi, _phi, _h_1, _delta, _approx)

Enumerations
enum	{   PERIODIC_NONE = 0, PERIODIC_VEC1 = 0x01, PERIODIC_VEC2 = 0x02, PERIODIC_VEC3 = 0x04,   PERIODIC_ALL = PERIODIC_VEC1 | PERIODIC_VEC2 | PERIODIC_VEC2 }
enum	{   APPROX_CUBIC = 0, APPROX_QUINTIC, APPROX_QUINTIC2, APPROX_SEPTIC,   APPROX_SEPTIC3, APPROX_NONIC, APPROX_NONIC4, APPROX_BSPLINE,   APPROX_END }
enum	{   SPLIT_TAYLOR2 = 0, SPLIT_TAYLOR3, SPLIT_TAYLOR4, SPLIT_TAYLOR5,   SPLIT_TAYLOR6, SPLIT_TAYLOR7, SPLIT_TAYLOR8, SPLIT_TAYLOR1,   SPLIT_SIGMA2_3, SPLIT_SIGMA3_5, SPLIT_SIGMA4_6, SPLIT_SIGMA4_7,   SPLIT_SIGMA5_8, SPLIT_SIGMA5_9, SPLIT_SIGMA6_9, SPLIT_SIGMA6_10,   SPLIT_SIGMA6_11, SPLIT_SIGMA7_11, SPLIT_SIGMA7_12, SPLIT_SIGMA7_13,   SPLIT_SIGMA8_12, SPLIT_SIGMA8_13, SPLIT_SIGMA8_14, SPLIT_SIGMA8_15,   SPLIT_SIGMA2_6, SPLIT_SWITCH1_2, SPLIT_SWITCH3_4, SPLIT_SWITCH7_8,   SPLIT_END }

Macro Definition Documentation

#define D_STENCIL_1D	(		_dphi,
			_phi,
			_h_1,
			_delta,
			_approx
	)

Calculate the stencil of basis function and derivatives of (1/h)Phi. dphi - stencil array (up to size MAX_POLY_DEGREE+1) phi - stencil array (up to size MAX_POLY_DEGREE+1) h_1 - 1/h, h is the grid spacing delta - normalized distance of atom from lowest grid point in stencil approx - APPROX enum value from msm.h

Definition at line 467 of file MsmMacros.h.

#define ROUNDUP_QUOTIENT	(		n,
			k
	)		(((n)/(k)) + (((n)%(k)) != 0))

Definition at line 4 of file MsmMacros.h.

#define SPOLY	(		pg,
			pdg,
			ra,
			split
	)

SPOLY() calculates the polynomial part of the normalized smoothing of 1/r.

Returns g(R), where R=r/a, and (d/dR)g(R).

pg - float*, points to variable to receive g(R) pdg - float*, points to variable to receive (d/dR)g(R) ra - (r/a), assumed to be between 0 and 1 split - identify the type of smoothing used to split the potential

Definition at line 74 of file MsmMacros.h.

#define STENCIL_1D	(		_phi,
			_delta,
			_approx
	)

Calculate the stencil of basis function values of Phi. phi - stencil array (up to size MAX_POLY_DEGREE+1) delta - normalized distance of atom from lowest grid point in stencil approx - APPROX enum value from msm.h

Definition at line 279 of file MsmMacros.h.

Enumeration Type Documentation

anonymous enum

Enumerator
PERIODIC_NONE
PERIODIC_VEC1
PERIODIC_VEC2
PERIODIC_VEC3
PERIODIC_ALL

Definition at line 6 of file MsmMacros.h.

     {
  PERIODIC_NONE = 0,
  PERIODIC_VEC1 = 0x01,
  PERIODIC_VEC2 = 0x02,
  PERIODIC_VEC3 = 0x04,
  PERIODIC_ALL = PERIODIC_VEC1 | PERIODIC_VEC2 | PERIODIC_VEC2
};

anonymous enum

Enumerator
APPROX_CUBIC	C1 degree 3 poly (numerical Hermite)
APPROX_QUINTIC	C1 degree 5 poly (linear blend of degree 4)
APPROX_QUINTIC2	C2 degree 5 poly
APPROX_SEPTIC	C1 degree 7 poly (linear blend of degree 6)
APPROX_SEPTIC3	C3 degree 7 poly
APPROX_NONIC	C1 degree 9 poly (linear blend of degree 8)
APPROX_NONIC4	C4 degree 9 poly
APPROX_BSPLINE	C2 degree 3 B-spline
APPROX_END	(for internal use)

Definition at line 14 of file MsmMacros.h.

     {
  APPROX_CUBIC = 0, 
  APPROX_QUINTIC,   
  APPROX_QUINTIC2,  
  APPROX_SEPTIC,    
  APPROX_SEPTIC3,   
  APPROX_NONIC,     
  APPROX_NONIC4,    
  APPROX_BSPLINE,   
  APPROX_END        
};

anonymous enum

Enumerator
SPLIT_TAYLOR2	C2 Taylor
SPLIT_TAYLOR3	C3 Taylor
SPLIT_TAYLOR4	C4 Taylor
SPLIT_TAYLOR5	C5 Taylor
SPLIT_TAYLOR6	C6 Taylor
SPLIT_TAYLOR7	C7 Taylor
SPLIT_TAYLOR8	C8 Taylor
SPLIT_TAYLOR1	C1 Taylor
SPLIT_SIGMA2_3	C2, degree 3 (the "perfect" smoothing)
SPLIT_SIGMA3_5	C3, degree 5
SPLIT_SIGMA4_6	C4, degree 6
SPLIT_SIGMA4_7	C4, degree 7
SPLIT_SIGMA5_8	C5, degree 8
SPLIT_SIGMA5_9	C5, degree 9
SPLIT_SIGMA6_9	C6, degree 9
SPLIT_SIGMA6_10	C6, degree 10
SPLIT_SIGMA6_11	C6, degree 11
SPLIT_SIGMA7_11	C7, degree 11
SPLIT_SIGMA7_12	C7, degree 12
SPLIT_SIGMA7_13	C7, degree 13
SPLIT_SIGMA8_12	C8, degree 12
SPLIT_SIGMA8_13	C8, degree 13
SPLIT_SIGMA8_14	C8, degree 14
SPLIT_SIGMA8_15	C8, degree 15
SPLIT_SIGMA2_6	C2, degree 6, even powers of r, chosen to minimize error bound
SPLIT_SWITCH1_2	C2, switching at r/a=1/2
SPLIT_SWITCH3_4	C2, switching at r/a=3/4
SPLIT_SWITCH7_8	C2, switching at r/a=7/8
SPLIT_END	(for internal use)

Definition at line 26 of file MsmMacros.h.

     {
  SPLIT_TAYLOR2 = 0,  
  SPLIT_TAYLOR3,      
  SPLIT_TAYLOR4,      
  SPLIT_TAYLOR5,      
  SPLIT_TAYLOR6,      
  SPLIT_TAYLOR7,      
  SPLIT_TAYLOR8,      
  SPLIT_TAYLOR1,      
  SPLIT_SIGMA2_3,     
  SPLIT_SIGMA3_5,     
  SPLIT_SIGMA4_6,     
  SPLIT_SIGMA4_7,     
  SPLIT_SIGMA5_8,     
  SPLIT_SIGMA5_9,     
  SPLIT_SIGMA6_9,     
  SPLIT_SIGMA6_10,    
  SPLIT_SIGMA6_11,    
  SPLIT_SIGMA7_11,    
  SPLIT_SIGMA7_12,    
  SPLIT_SIGMA7_13,    
  SPLIT_SIGMA8_12,    
  SPLIT_SIGMA8_13,    
  SPLIT_SIGMA8_14,    
  SPLIT_SIGMA8_15,    
  SPLIT_SIGMA2_6,     
  SPLIT_SWITCH1_2,    
  SPLIT_SWITCH3_4,    
  SPLIT_SWITCH7_8,    
  SPLIT_END           
};