38 #ifndef BASISINFO_BASIC_HEADER 39 #define BASISINFO_BASIC_HEADER 49 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 50 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 52 #if BASIS_FUNC_POLY_MAX_DEGREE<6 53 #define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 12 54 #define MAX_NO_OF_POLY_12_TERMS 180 55 #define MAX_NO_OF_BASIS_FUNC_POLYS 50 57 #define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 16 58 #define MAX_NO_OF_POLY_12_TERMS 360 59 #define MAX_NO_OF_BASIS_FUNC_POLYS 100 136 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
Definition: monomial_info.h:57
BoysFunctionManager boysFunctionManager
Definition: integral_info.h:96
double ergo_real
Definition: realtype.h:69
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY
Definition: integral_info.h:53
int multiply_by_hermite_conversion_matrix_from_left(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:261
MultipolePrepManager multipolePrep
Definition: integral_info.h:97
ergo_real mu
Definition: integral_info.h:151
int id_2
Definition: integral_info.h:79
This file contains preparatory stuff for computing multipole moments and related things.
int noOfTerms
Definition: integral_info.h:71
~IntegralInfo()
Definition: integral_info.cc:312
ExchWeights()
Definition: integral_info.h:154
#define MAX_NO_OF_POLY_12_TERMS
Definition: integral_info.h:54
Definition: integral_info.h:69
int monomialID
Definition: integral_info.h:66
int noOfTerms
Definition: integral_info.h:85
ergo_real coeff
Definition: integral_info.h:64
ergo_real beta
Definition: integral_info.h:150
Definition: simple_sparse_mat.h:42
Definition: integral_info.h:147
ergo_real BoysFunction_expensive(int n, ergo_real x, int noOfIntegrationIntervals) const
Definition: integral_info.cc:249
Definition: multipole_prep.h:69
Definition of the main floating-point datatype used; the ergo_real type.
MMLimitTable class used to predict the magnitude of contributions when using truncated multipole expa...
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int get_no_of_basis_func_polys_used_from_no_of_shell_types(int no_of_shell_types)
int id_1
Definition: integral_info.h:78
hermite_conversion_info_struct hermite_conversion_info
Definition: integral_info.h:99
Code used to organize monomials; contributions like x, y, z, xy, xz etc.
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:365
monomial_info_struct monomial_info
Definition: integral_info.h:105
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:377
int get_poly_info_from_shell_type(int *polyid_start, int *poly_count, int shellType)
Definition: hermite_conversion_prep.h:71
bool initialized
Definition: integral_info.h:100
Code for Boys function evaluation.
ergo_real BoysFunction(int n, ergo_real x) const
Definition: integral_info.cc:243
Definition: integral_info.h:62
basis_func_poly_struct basis_func_poly_list[MAX_NO_OF_BASIS_FUNC_POLYS]
Definition: integral_info.h:103
#define MAX_NO_OF_BASIS_FUNC_POLYS
Definition: integral_info.h:55
int multiply_by_hermite_conversion_matrix_from_right(int n1max, int n2max, ergo_real a, ergo_real *A, ergo_real *result) const
Definition: integral_info.cc:253
int get_shell_type_from_basis_func_poly_id(int basfuncpolyid)
Definition: integral_info.h:142
void init()
Definition: integral_info.cc:287
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:331
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:152
ergo_real scaledSolidHarmonicPrefactor
Definition: integral_info.h:73
const MultipolePrepManager & GetMultipolePrep() const
Definition: integral_info.h:109
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
int get_hermite_conversion_matrix_right(int nmax, ergo_real a, ergo_real *result) const
Definition: integral_info.cc:269
Code for conversion between integrals computed for Hermite Gaussians and Cartesian Gaussians...
int no_of_basis_func_polys
Definition: integral_info.h:104
Definition: integral_info.h:76
ergo_real coeff
Definition: integral_info.h:80
MMLimitTable mmLimitTable
Definition: integral_info.h:98
ergo_real alpha
Definition: integral_info.h:149
Definition: boysfunction.h:73
int get_hermite_conversion_matrix_left(int nmax, ergo_real a, ergo_real *result) const
Definition: integral_info.cc:275
Definition: integral_info.h:83
int get_hermite_conversion_matrix_right_sparse(int nmax, ergo_real a, i_j_val_struct *result) const
Definition: integral_info.cc:281
Definition: mm_limit_table.h:45