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Orbital.C File Reference

Orbital class manages orbitals, SCF energies, etc, for a Timestep. More...

#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

Detailed Description

Orbital class manages orbitals, SCF energies, etc, for a Timestep.

Definition in file Orbital.C.

Define Documentation

#define ACUTOFF -10

Definition at line 997 of file Orbital.C.
Referenced by aexpfnx.

#define ANGS_TO_BOHR 1.88972612478289694072f

Definition at line 164 of file Orbital.C.
Referenced by evaluate_grid, and Orbital::evaluate_grid_point.

#define D_SHELL 2

Definition at line 1030 of file Orbital.C.
Referenced by evaluate_grid, and Orbital::flops_per_gridpoint.

#define EXPOBIAS 127

Definition at line 993 of file Orbital.C.
Referenced by aexpfnx.

#define EXPOSHIFT 23

Definition at line 994 of file Orbital.C.
Referenced by aexpfnx.

#define F_SHELL 3

Definition at line 1031 of file Orbital.C.
Referenced by evaluate_grid, and Orbital::flops_per_gridpoint.

#define G_SHELL 4

Definition at line 1032 of file Orbital.C.
Referenced by Orbital::calculate_mo, evaluate_grid, and Orbital::flops_per_gridpoint.

#define H_SHELL 5

Definition at line 1033 of file Orbital.C.

#define MLOG2EF -1.44269504088896f

Definition at line 980 of file Orbital.C.
Referenced by aexpfnx.

#define P_SHELL 1

Definition at line 1029 of file Orbital.C.
Referenced by evaluate_grid, and Orbital::flops_per_gridpoint.

#define S_SHELL 0

Definition at line 1028 of file Orbital.C.
Referenced by evaluate_grid, and Orbital::flops_per_gridpoint.

#define SCEXP0 1.0000000000000000f

Definition at line 986 of file Orbital.C.
Referenced by aexpfnx.

#define SCEXP1 0.6987082824680118f

Definition at line 987 of file Orbital.C.
Referenced by aexpfnx.

#define SCEXP2 0.2633174272827404f

Definition at line 988 of file Orbital.C.
Referenced by aexpfnx.

#define SCEXP3 0.0923611991471395f

Definition at line 989 of file Orbital.C.
Referenced by aexpfnx.

#define SCEXP4 0.0277520543324108f

Definition at line 990 of file Orbital.C.
Referenced by aexpfnx.

#define VECPADMASK (VECPADSZ - 1)

Definition at line 67 of file Orbital.C.
Referenced by Orbital::calculate_mo.

#define VECPADSZ 1

Definition at line 63 of file Orbital.C.

#define XNEG 0

Definition at line 325 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

#define XPOS 3

Definition at line 328 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

#define YNEG 1

Definition at line 326 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

#define YPOS 4

Definition at line 329 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

#define ZNEG 2

Definition at line 327 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

#define ZPOS 5

Definition at line 330 of file Orbital.C.
Referenced by Orbital::find_optimal_grid.

Typedef Documentation

typedef union flint_t flint

Function Documentation

float aexpfnx ( float x )

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.

float cephesfastexpf ( float x ) [inline, static]

Definition at line 912 of file Orbital.C.
References C1, C2, LOG2EF, MAXLOGF, MAXNUMF, MINLOGF, n, and z.
Referenced by evaluate_grid.

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

)

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.

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

)

Referenced by orbitalthread.

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

)

Referenced by orbitalthread.

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

)

Referenced by orbitalthread.

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

)

Definition at line 2120 of file Orbital.C.
References orbthrparms::atom_basis, orbthrparms::atompos, orbthrparms::basis_array, orbthrparms::cpucaps, orbthrparms::density, wkf_tasktile_struct::end, orbthrparms::num_prim_per_shell, orbthrparms::num_shells_per_atom, orbthrparms::numatoms, orbthrparms::numvoxels, orbthrparms::orbitalgrid, orbitalthread, orbthrparms::origin, orbthrparms::shell_types, wkf_tasktile_struct::start, VMDORBUSETHRPOOL, orbthrparms::voxelsize, orbthrparms::wave_f, wkf_threadlaunch, wkf_threadpool_launch, and wkf_threadpool_sched_dynamic.

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

)

Referenced by orbitalthread.

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

)

Definition at line 350 of file Orbital_SVE.C.
References Orbital::evaluate_grid_point, and threshold.

void* orbitalthread ( void * voidparms )

Definition at line 1925 of file Orbital.C.
References orbthrparms::atom_basis, orbthrparms::atompos, orbthrparms::basis_array, CPU_ARM64_ASIMD, CPU_ARM64_SVE, CPU_AVX2, CPU_AVX512ER, CPU_AVX512F, orbthrparms::cpucaps, orbthrparms::density, wkf_tasktile_struct::end, evaluate_grid, evaluate_grid_avx2, evaluate_grid_avx512er, evaluate_grid_avx512f, evaluate_grid_neon, evaluate_grid_sve, wkf_cpu_caps_struct::flags, NULL, orbthrparms::num_prim_per_shell, orbthrparms::num_shells_per_atom, orbthrparms::numatoms, orbthrparms::numvoxels, orbthrparms::orbitalgrid, orbthrparms::origin, orbthrparms::shell_types, wkf_tasktile_struct::start, orbthrparms::voxelsize, orbthrparms::wave_f, WKF_SCHED_DONE, wkf_threadlaunch_getdata, wkf_threadlaunch_next_tile, wkf_threadpool_next_tile, and wkf_threadpool_worker_getdata.
Referenced by evaluate_grid_fast.

Variable Documentation

const float C1 = 0.693359375f [static]

Definition at line 909 of file Orbital.C.
Referenced by cephesfastexpf.

const float C2 = -2.12194440e-4f [static]

Definition at line 910 of file Orbital.C.
Referenced by cephesfastexpf.

const float LOG2EF = 1.44269504088896341f [static]

Definition at line 908 of file Orbital.C.
Referenced by cephesfastexpf.

const float MAXLOGF = 88.72283905206835f [static]

Definition at line 906 of file Orbital.C.
Referenced by cephesfastexpf.

const float MAXNUMF = 3.4028234663852885981170418348451692544e38f [static]

Definition at line 905 of file Orbital.C.
Referenced by cephesfastexpf.

const float MINLOGF = -103.278929903431851103f [static]

Definition at line 907 of file Orbital.C.
Referenced by cephesfastexpf.

Generated on Thu Oct 30 02:46:06 2025 for VMD (current) by

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