#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)) |
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Definition at line 1267 of file QMData.C. Referenced by overlap_f. |
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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. |
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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. |
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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. |
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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. |
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Definition at line 562 of file QMData.C. References n. Referenced by overlap_I. |
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Definition at line 552 of file QMData.C. References n. Referenced by binomial, Combinations::Combinations, QMData::init_angular_norm_factors, and Combinations::print. |
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Definition at line 1362 of file QMData.C. References overlap_S12_contracted. Referenced by QMData::compute_overlap_integrals. |
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Definition at line 1482 of file QMData.C. References cc. Referenced by QMData::mullikenpop. |
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Definition at line 1273 of file QMData.C. References binomial, MAX, and MIN. Referenced by overlap_I. |
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Definition at line 1286 of file QMData.C. References doublefac, overlap_f, and VMD_PI. Referenced by overlap_S12. |
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Definition at line 1298 of file QMData.C. References overlap_I. Referenced by overlap_S12_contracted. |
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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. |