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 100 119 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
141 computeRangeSeparatedExchange(0)
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
int get_hermite_conversion_matrix_right_sparse(int nmax, ergo_real a, i_j_val_struct *result) const
Definition: integral_info.cc:272
ergo_real mu
Definition: integral_info.h:134
int id_2
Definition: integral_info.h:67
int noOfTerms
Definition: integral_info.h:59
~IntegralInfo()
Definition: integral_info.cc:299
ExchWeights()
Definition: integral_info.h:137
#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:133
int get_hermite_conversion_matrix_left(int nmax, ergo_real a, ergo_real *result) const
Definition: integral_info.cc:266
Definition: simple_sparse_mat.h:32
Definition: integral_info.h:130
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:316
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:354
int get_poly_info_from_shell_type(int *polyid_start, int *poly_count, int shellType)
Definition: hermite_conversion_prep.h:60
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)
Definition: integral_info.h:125
void init()
Definition: integral_info.cc:278
int get_hermite_conversion_matrix_right(int nmax, ergo_real a, ergo_real *result) const
Definition: integral_info.cc:260
int computeRangeSeparatedExchange
shortcut for |beta| != 0
Definition: integral_info.h:135
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:344
ergo_real BoysFunction(int n, ergo_real x) const
Definition: integral_info.cc:238
ergo_real alpha
Definition: integral_info.h:132
Definition: boysfunction.h:47
Definition: integral_info.h:71