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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.