ergo
integrals_general.cc File Reference

General functionality related to computation of integrals involving Gaussian basis functions. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"

Macros

#define K_MAX_DIM   44
 

Functions

int multiply_polynomials (ergo_real result[], polydeg1struct *polydeg1, int dim, ergo_real a[])
 
int get_product_simple_prims (const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
 
int get_product_simple_primitives (const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
 
ergo_real compute_integral_of_simple_prim (const DistributionSpecStruct &distr)
 
ergo_real get_largest_simple_integral (const BasisInfoStruct &basisInfo)
 Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored. More...
 
ergo_real get_max_basis_func_abs_value (const BasisInfoStruct &basisInfo)
 Computes an estimate for the largest absolute value that any basis function takes. More...
 
int get_basis_func_extent_list (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
 Computes an "extent" for each basis function in the basis set. More...
 

Detailed Description

General functionality related to computation of integrals involving Gaussian basis functions.

Author
: Elias Rudberg responsible

Macro Definition Documentation

◆ K_MAX_DIM

#define K_MAX_DIM   44

Function Documentation

◆ compute_integral_of_simple_prim()

◆ get_basis_func_extent_list()

int get_basis_func_extent_list ( const BasisInfoStruct basisInfo,
ergo_real basisFuncExtentList,
ergo_real  maxAbsValue 
)

◆ get_largest_simple_integral()

ergo_real get_largest_simple_integral ( const BasisInfoStruct basisInfo)

Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.

This is useful for getting rough estimates of basis function extents.

References A, BasisInfoStruct::basisFuncList, compute_integral_of_simple_prim(), DistributionSpecStruct::monomialInts, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, and BasisInfoStruct::simplePrimitiveList.

Referenced by compute_operator_matrix_sparse(), compute_T_matrix_sparse_linear(), and get_basis_func_pair_list_simple().

◆ get_max_basis_func_abs_value()

ergo_real get_max_basis_func_abs_value ( const BasisInfoStruct basisInfo)

Computes an estimate for the largest absolute value that any basis function takes.

Useful as "worst case" when you want to find out the largest contribution to the density that a basis function can be part of.

References BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and template_blas_fabs().

Referenced by compute_extent_for_shells(), and get_product_distrs().

◆ get_product_simple_primitives()

◆ get_product_simple_prims()

◆ multiply_polynomials()

int multiply_polynomials ( ergo_real  result[],
polydeg1struct polydeg1,
int  dim,
ergo_real  a[] 
)