msm.h

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/* msm.h */

#ifndef NL_MSM_H
#define NL_MSM_H

#ifdef __cplusplus
extern "C" {
#endif


  struct NL_Msm_t;
  typedef struct NL_Msm_t NL_Msm;

  NL_Msm *NL_msm_create(void);

  void NL_msm_destroy(NL_Msm *);

  int NL_msm_setup(
      NL_Msm *msm,         
      double cutoff,       
      double cellvec1[3],  
      double cellvec2[3],  
      double cellvec3[3],  
      double cellcenter[3],
      int msmflags         
      );

  enum {
    NL_MSM_PERIODIC_NONE     = 0x000,  
    NL_MSM_PERIODIC_VEC1     = 0x001,  
    NL_MSM_PERIODIC_VEC2     = 0x002,  
    NL_MSM_PERIODIC_VEC3     = 0x004,  
    NL_MSM_PERIODIC_ALL      = 0x007,  
    NL_MSM_COMPUTE_SHORT_RANGE
                             = 0x008,  
    NL_MSM_COMPUTE_LONG_RANGE
                             = 0x010,  
    NL_MSM_COMPUTE_ALL       = 0x018,  
    NL_MSM_COMPUTE_SPREC     = 0x020,  
    NL_MSM_COMPUTE_1AWAY     = 0x040,  
    NL_MSM_COMPUTE_NONFACTORED
                             = 0x080,  
    NL_MSM_REPORT_TIMINGS    = 0x100,  
    NL_MSM_COMPUTE_CUDA_FALL_BACK
                             = 0x200,  
    NL_MSM_COMPUTE_CUDA_GRID_CUTOFF
                             = 0x400,  
    NL_MSM_COMPUTE_CUDA_SHORT_RANGE
                             = 0x800,  
    NL_MSM_COMPUTE_CUDA      = 0xE00,  
    NL_MSM_ALL_FLAGS         = 0xFFF   
  };

  enum {
    NL_MSM_SUCCESS = 0,    
    NL_MSM_ERROR_MALLOC,   
    NL_MSM_ERROR_PARAM,    
    NL_MSM_ERROR_RANGE,    
    NL_MSM_ERROR_SUPPORT,  
    NL_MSM_ERROR_CUDA,     
    NL_MSM_ERROR_END       
  };

  int NL_msm_configure(
      NL_Msm *msm,         
      double gridspacing,  
      int approx,          
      int split,           
      int nlevels          
      );

  int NL_msm_compute_force(
      NL_Msm *msm,         
      double *felec,       
      double *uelec,       
      const double *atom,  
      int natoms           
      );

  int NL_msm_compute_force_sprec(
      NL_Msm *msm,         
      float *felec,        
      float *uelec,        
      const float *atom,   
      int natoms           
      );

#if 0

  int NL_msm_compute_epotmap(
      NL_Msm *msm,         
      double *epotmap,     
      int mx,              
      int my,              
      int mz,              
      double maplen[3],    
      double mapcenter[3], 
      const double *atom,  
      int natoms           
      );
#endif

  enum {
    NL_MSM_APPROX_CUBIC = 0, 
    NL_MSM_APPROX_QUINTIC,   
    NL_MSM_APPROX_QUINTIC2,  
    NL_MSM_APPROX_SEPTIC,    
    NL_MSM_APPROX_SEPTIC3,   
    NL_MSM_APPROX_NONIC,     
    NL_MSM_APPROX_NONIC4,    
    NL_MSM_APPROX_BSPLINE,   
    NL_MSM_APPROX_END        
  };

  enum {
    NL_MSM_SPLIT_TAYLOR2 = 0,  
    NL_MSM_SPLIT_TAYLOR3,      
    NL_MSM_SPLIT_TAYLOR4,      
    NL_MSM_SPLIT_TAYLOR5,      
    NL_MSM_SPLIT_TAYLOR6,      
    NL_MSM_SPLIT_TAYLOR7,      
    NL_MSM_SPLIT_TAYLOR8,      
    NL_MSM_SPLIT_TAYLOR1,      
    NL_MSM_SPLIT_SIGMA2_3,     
    NL_MSM_SPLIT_SIGMA3_5,     
    NL_MSM_SPLIT_SIGMA4_6,     
    NL_MSM_SPLIT_SIGMA4_7,     
    NL_MSM_SPLIT_SIGMA5_8,     
    NL_MSM_SPLIT_SIGMA5_9,     
    NL_MSM_SPLIT_SIGMA6_9,     
    NL_MSM_SPLIT_SIGMA6_10,    
    NL_MSM_SPLIT_SIGMA6_11,    
    NL_MSM_SPLIT_SIGMA7_11,    
    NL_MSM_SPLIT_SIGMA7_12,    
    NL_MSM_SPLIT_SIGMA7_13,    
    NL_MSM_SPLIT_SIGMA8_12,    
    NL_MSM_SPLIT_SIGMA8_13,    
    NL_MSM_SPLIT_SIGMA8_14,    
    NL_MSM_SPLIT_SIGMA8_15,    
    NL_MSM_SPLIT_SIGMA2_6,     
    NL_MSM_SPLIT_SWITCH1_2,    
    NL_MSM_SPLIT_SWITCH3_4,    
    NL_MSM_SPLIT_SWITCH7_8,    
    NL_MSM_SPLIT_END           
  };

  int NL_msm_approx(const char *name);

  int NL_msm_split(const char *name);

  const char *NL_msm_approx_name(int approx);

  const char *NL_msm_split_name(int split);


#ifdef __cplusplus
}
#endif

#endif /* MSM_H */