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QMData.C File Reference

#include <math.h>
#include <stdio.h>
#include "Inform.h"
#include "Timestep.h"
#include "QMData.h"
#include "QMTimestep.h"
#include "Orbital.h"
#include "Molecule.h"

Go to the source code of this file.

Defines

#define MIN(X, Y) (((X)<(Y))? (X) : (Y))

#define MAX(X, Y) (((X)>(Y))? (X) : (Y))

Functions

int compare_shells (const shell_t *s1, const shell_t *s2)

int compare_atomic_basis (const basis_atom_t *a1, const basis_atom_t *a2)

void copy_shell_basis (const shell_t *s1, shell_t *s2)

void copy_atomic_basis (const basis_atom_t *a1, basis_atom_t *a2)

int fac (int n)

int doublefac (int n)

int binomial (int n, int k)

float overlap_f (int k, int l1, int l2, float PAx, float PBx)

float overlap_I (int l1, int l2, float PAx, float PBx, float gamma)

float overlap_S12 (int l1, int m1, int n1, int l2, int m2, int n2, float alpha, float beta, float rAB2, const float *PA, const float *PB)

float overlap_S12_contracted (const float *basis1, const float *basis2, int numprim1, int numprim2, int l1, int m1, int n1, int l2, int m2, int n2, const float *A, const float *B)

int get_overlap_matrix (int num_wave_f, const float *expandedbasis, const int *numprims, const float *atompos, const int *lmn, float *overlap_matrix)

void mm_mul (const float *a, int awidth, int aheight, const float *b, int bwidth, int bheight, float *(&c))

Define Documentation

#define MAX ( X,
Y ) (((X)>(Y))? (X) : (Y))

Definition at line 1237 of file QMData.C.

#define MIN ( X,
Y ) (((X)<(Y))? (X) : (Y))

Definition at line 1236 of file QMData.C.

Function Documentation

int binomial ( int n,

int k

) [static]

Definition at line 1267 of file QMData.C.
References fac, and n.
Referenced by overlap_f.

int compare_atomic_basis ( const basis_atom_t * a1,

const basis_atom_t * a2

) [static]

Definition at line 346 of file QMData.C.
References basis_atom_t::atomicnum, compare_shells, basis_atom_t::numshells, and basis_atom_t::shell.
Referenced by QMData::create_unique_basis.

int compare_shells ( const shell_t * s1,

const shell_t * s2

) [static]

Definition at line 333 of file QMData.C.
References prim_t::coeff, prim_t::expon, shell_t::numprims, shell_t::prim, and shell_t::type.
Referenced by compare_atomic_basis.

void copy_atomic_basis ( const basis_atom_t * a1,

basis_atom_t * a2

) [static]

Definition at line 370 of file QMData.C.
References basis_atom_t::atomicnum, copy_shell_basis, basis_atom_t::numshells, and basis_atom_t::shell.
Referenced by QMData::create_unique_basis.

void copy_shell_basis ( const shell_t * s1,

shell_t * s2

) [static]

Definition at line 356 of file QMData.C.
References prim_t::coeff, shell_t::combo, prim_t::expon, shell_t::norm_fac, shell_t::num_cart_func, shell_t::numprims, shell_t::prim, and shell_t::type.
Referenced by copy_atomic_basis.

int doublefac ( int n ) [static]

Definition at line 562 of file QMData.C.
References n.
Referenced by overlap_I.

int fac ( int n ) [static]

Definition at line 552 of file QMData.C.
References n.
Referenced by binomial, Combinations::Combinations, QMData::init_angular_norm_factors, and Combinations::print.

int get_overlap_matrix ( int num_wave_f,

const float * expandedbasis,

const int * numprims,

const float * atompos,

const int * lmn,

float * overlap_matrix

)

Definition at line 1362 of file QMData.C.
References overlap_S12_contracted.
Referenced by QMData::compute_overlap_integrals.

void mm_mul ( const float * a,

int awidth,

int aheight,

const float * b,

int bwidth,

int bheight,

float *& c

) [static]

Definition at line 1482 of file QMData.C.
References cc.
Referenced by QMData::mullikenpop.

float overlap_f ( int k,

int l1,

int l2,

float PAx,

float PBx

)

Definition at line 1273 of file QMData.C.
References binomial, MAX, and MIN.
Referenced by overlap_I.

float overlap_I ( int l1,

int l2,

float PAx,

float PBx,

float gamma

)

Definition at line 1286 of file QMData.C.
References doublefac, overlap_f, and VMD_PI.
Referenced by overlap_S12.

float overlap_S12 ( int l1,

int m1,

int n1,

int l2,

int m2,

int n2,

float alpha,

float beta,

float rAB2,

const float * PA,

const float * PB

)

Definition at line 1298 of file QMData.C.
References overlap_I.
Referenced by overlap_S12_contracted.

float overlap_S12_contracted ( const float * basis1,

const float * basis2,

int numprim1,

int numprim2,

int l1,

int m1,

int n1,

int l2,

int m2,

int n2,

const float * A,

const float * B

)

Definition at line 1314 of file QMData.C.
References distance2, overlap_S12, vec_scale, vec_scaled_add, vec_sub, and VMD_PI.
Referenced by get_overlap_matrix.

Generated on Tue Apr 16 02:46:53 2024 for VMD (current) by

Defines
#define	MIN(X, Y) (((X)<(Y))? (X) : (Y))
#define	MAX(X, Y) (((X)>(Y))? (X) : (Y))
Functions
int	compare_shells (const shell_t s1, const shell_t s2)
int	compare_atomic_basis (const basis_atom_t a1, const basis_atom_t a2)
void	copy_shell_basis (const shell_t s1, shell_t s2)
void	copy_atomic_basis (const basis_atom_t a1, basis_atom_t a2)
int	fac (int n)
int	doublefac (int n)
int	binomial (int n, int k)
float	overlap_f (int k, int l1, int l2, float PAx, float PBx)
float	overlap_I (int l1, int l2, float PAx, float PBx, float gamma)
float	overlap_S12 (int l1, int m1, int n1, int l2, int m2, int n2, float alpha, float beta, float rAB2, const float PA, const float PB)
float	overlap_S12_contracted (const float basis1, const float basis2, int numprim1, int numprim2, int l1, int m1, int n1, int l2, int m2, int n2, const float A, const float B)
int	get_overlap_matrix (int num_wave_f, const float expandedbasis, const int numprims, const float atompos, const int lmn, float *overlap_matrix)
void	mm_mul (const float a, int awidth, int aheight, const float b, int bwidth, int bheight, float *(&c))