#include <math.h>
#include <stdio.h>
#include "VMDApp.h"
#include "Orbital.h"
#include "DrawMolecule.h"
#include "utilities.h"
#include "Inform.h"
#include "WKFThreads.h"
#include "WKFUtils.h"
#include "ProfileHooks.h"
Go to the source code of this file.
Compounds | |
union | flint_t |
struct | orbthrparms |
Defines | |
#define | VECPADSZ 1 |
#define | VECPADMASK (VECPADSZ - 1) |
#define | ANGS_TO_BOHR 1.88972612478289694072f |
#define | XNEG 0 |
#define | YNEG 1 |
#define | ZNEG 2 |
#define | XPOS 3 |
#define | YPOS 4 |
#define | ZPOS 5 |
#define | MLOG2EF -1.44269504088896f |
#define | SCEXP0 1.0000000000000000f |
#define | SCEXP1 0.6987082824680118f |
#define | SCEXP2 0.2633174272827404f |
#define | SCEXP3 0.0923611991471395f |
#define | SCEXP4 0.0277520543324108f |
#define | EXPOBIAS 127 |
#define | EXPOSHIFT 23 |
#define | ACUTOFF -10 |
#define | S_SHELL 0 |
#define | P_SHELL 1 |
#define | D_SHELL 2 |
#define | F_SHELL 3 |
#define | G_SHELL 4 |
#define | H_SHELL 5 |
Typedefs | |
typedef flint_t | flint |
Functions | |
int | evaluate_grid_avx512er (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
int | evaluate_grid_avx512f (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
int | evaluate_grid_avx2 (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
int | evaluate_grid_neon (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
int | evaluate_grid_sve (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
float | cephesfastexpf (float x) |
float | aexpfnx (float x) |
int | evaluate_grid (int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
void * | orbitalthread (void *voidparms) |
int | evaluate_grid_fast (wkf_cpu_caps_t *cpucaps, wkf_threadpool_t *thrpool, int numatoms, const float *wave_f, const float *basis_array, const float *atompos, const int *atom_basis, const int *num_shells_per_atom, const int *num_prim_per_shell, const int *shell_types, const int *numvoxels, float voxelsize, const float *origin, int density, float *orbitalgrid) |
Variables | |
const float | MAXNUMF = 3.4028234663852885981170418348451692544e38f |
const float | MAXLOGF = 88.72283905206835f |
const float | MINLOGF = -103.278929903431851103f |
const float | LOG2EF = 1.44269504088896341f |
const float | C1 = 0.693359375f |
const float | C2 = -2.12194440e-4f |
Definition in file Orbital.C.
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Definition at line 997 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 164 of file Orbital.C. Referenced by evaluate_grid, and Orbital::evaluate_grid_point. |
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Definition at line 1030 of file Orbital.C. Referenced by evaluate_grid, and Orbital::flops_per_gridpoint. |
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Definition at line 993 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 994 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 1031 of file Orbital.C. Referenced by evaluate_grid, and Orbital::flops_per_gridpoint. |
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Definition at line 1032 of file Orbital.C. Referenced by Orbital::calculate_mo, evaluate_grid, and Orbital::flops_per_gridpoint. |
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Definition at line 980 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 1029 of file Orbital.C. Referenced by evaluate_grid, and Orbital::flops_per_gridpoint. |
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Definition at line 1028 of file Orbital.C. Referenced by evaluate_grid, and Orbital::flops_per_gridpoint. |
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Definition at line 986 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 987 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 988 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 989 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 990 of file Orbital.C. Referenced by aexpfnx. |
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Definition at line 67 of file Orbital.C. Referenced by Orbital::calculate_mo. |
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Definition at line 325 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 328 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 326 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 329 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 327 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 330 of file Orbital.C. Referenced by Orbital::find_optimal_grid. |
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Definition at line 1004 of file Orbital.C. References ACUTOFF, EXPOBIAS, EXPOSHIFT, flint_t::f, MLOG2EF, flint_t::n, SCEXP0, SCEXP1, SCEXP2, SCEXP3, and SCEXP4. Referenced by evaluate_grid. |
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Definition at line 912 of file Orbital.C. References C1, C2, LOG2EF, MAXLOGF, MAXNUMF, MINLOGF, n, and z. Referenced by evaluate_grid. |
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Definition at line 1035 of file Orbital.C. References aexpfnx, ANGS_TO_BOHR, cephesfastexpf, D_SHELL, F_SHELL, G_SHELL, P_SHELL, and S_SHELL. |
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Referenced by orbitalthread. |
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Referenced by orbitalthread. |
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Referenced by orbitalthread. |
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Referenced by orbitalthread. |
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Definition at line 350 of file Orbital_SVE.C. References Orbital::evaluate_grid_point, and threshold. |
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Definition at line 909 of file Orbital.C. Referenced by cephesfastexpf. |
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Definition at line 910 of file Orbital.C. Referenced by cephesfastexpf. |
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Definition at line 908 of file Orbital.C. Referenced by cephesfastexpf. |
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Definition at line 906 of file Orbital.C. Referenced by cephesfastexpf. |
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Definition at line 905 of file Orbital.C. Referenced by cephesfastexpf. |
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Definition at line 907 of file Orbital.C. Referenced by cephesfastexpf. |