Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   File Members   Related Pages  

OrbitalJIT.h File Reference

Just-in-time (JIT) CUDA and OpenCL kernel generation for computation of molecular orbitals on a uniformly spaced grid. More...

Go to the source code of this file.

Defines

#define ORBITAL_JIT_CUDA   0
#define ORBITAL_JIT_OPENCL   1

Functions

int orbital_jit_generate (int jitlanguage, const char *srcfilename, int numatoms, const float *wave_f, const float *basis_array, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types)


Detailed Description

Just-in-time (JIT) CUDA and OpenCL kernel generation for computation of molecular orbitals on a uniformly spaced grid.

Definition in file OrbitalJIT.h.


Define Documentation

#define ORBITAL_JIT_CUDA   0
 

Definition at line 22 of file OrbitalJIT.h.

Referenced by orbital_jit_generate, and vmd_cuda_evaluate_orbital_grid.

#define ORBITAL_JIT_OPENCL   1
 

Definition at line 23 of file OrbitalJIT.h.

Referenced by orbital_jit_generate, and vmd_cuda_evaluate_orbital_grid.


Function Documentation

int orbital_jit_generate int    jitlanguage,
const char *    srcfilename,
int    numatoms,
const float *    wave_f,
const float *    basis_array,
const int *    atom_basis,
const int *    num_shells_per_atom,
const int *    num_prim_per_shell,
const int *    shell_types
 

Definition at line 86 of file OrbitalJIT.C.

Referenced by vmd_cuda_evaluate_orbital_grid.


Generated on Fri Mar 29 02:46:46 2024 for VMD (current) by doxygen1.2.14 written by Dimitri van Heesch, © 1997-2002