28 #ifndef BASISINFO_BASIC_HEADER
29 #define BASISINFO_BASIC_HEADER
37 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
38 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
40 #if BASIS_FUNC_POLY_MAX_DEGREE<6
41 #define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 12
42 #define MAX_NO_OF_POLY_12_TERMS 180
43 #define MAX_NO_OF_BASIS_FUNC_POLYS 50
45 #define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY 16
46 #define MAX_NO_OF_POLY_12_TERMS 360
47 #define MAX_NO_OF_BASIS_FUNC_POLYS 100
109 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
Definition: monomial_info.h:46
BoysFunctionManager boysFunctionManager
Definition: integral_info.h:84
double ergo_real
Definition: realtype.h:53
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY
Definition: integral_info.h:41
ergo_real mu
Definition: integral_info.h:124
int id_2
Definition: integral_info.h:67
int noOfTerms
Definition: integral_info.h:59
~IntegralInfo()
Definition: integral_info.cc:281
ExchWeights()
Definition: integral_info.h:127
#define MAX_NO_OF_POLY_12_TERMS
Definition: integral_info.h:42
Definition: integral_info.h:57
int monomialID
Definition: integral_info.h:54
int noOfTerms
Definition: integral_info.h:73
ergo_real coeff
Definition: integral_info.h:52
ergo_real beta
Definition: integral_info.h:123
Definition: integral_info.h:120
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int get_no_of_basis_func_polys_used_from_no_of_shell_types(int no_of_shell_types)
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:298
int id_1
Definition: integral_info.h:66
hermite_conversion_info_struct hermite_conversion_info
Definition: integral_info.h:85
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:244
monomial_info_struct monomial_info
Definition: integral_info.h:91
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:336
int get_poly_info_from_shell_type(int *polyid_start, int *poly_count, int shellType)
Definition: hermite_conversion_prep.h:49
bool initialized
Definition: integral_info.h:86
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:252
Definition: integral_info.h:50
basis_func_poly_struct basis_func_poly_list[MAX_NO_OF_BASIS_FUNC_POLYS]
Definition: integral_info.h:89
#define MAX_NO_OF_BASIS_FUNC_POLYS
Definition: integral_info.h:43
int get_shell_type_from_basis_func_poly_id(int basfuncpolyid)
void init()
Definition: integral_info.cc:260
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:125
ergo_real scaledSolidHarmonicPrefactor
Definition: integral_info.h:61
int no_of_basis_func_polys
Definition: integral_info.h:90
Definition: integral_info.h:64
ergo_real coeff
Definition: integral_info.h:68
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: integral_info.cc:326
ergo_real BoysFunction(int n, ergo_real x) const
Definition: integral_info.cc:238
ergo_real alpha
Definition: integral_info.h:122
Definition: boysfunction.h:47
Definition: integral_info.h:71