37 #ifndef BASISINFO_HEADER 38 #define BASISINFO_HEADER 69 #define MAX_NO_OF_CONTR_GAUSSIANS 20 140 int do_normalization,
141 int skip_sort_shells);
150 int do_normalization,
151 int skip_sort_shells);
154 const char* basisset_filename_default,
159 int do_normalization,
160 int skip_sort_shells);
177 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
207 ergo_real exponent,
int shellType,
int use_6_d_funcs);
213 #ifdef ERGO_ENABLE_DEPRECATED 217 const char* basisset_filename_default,
219 const char* ghost_molecule_basisset_filename,
224 int do_normalization,
225 int skip_sort_shells,
226 int skip_standard_basis);
227 struct AtomInfoStruct_{
231 typedef struct AtomInfoStruct_ AtomInfoStruct;
236 int do_normalization);
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:932
int addBasisfuncsForMolecule(const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)
Fills in BasisInfoStruct for given molecule and basisset_filename.
Definition: basisinfo.cc:579
~BasisInfoStruct()
Definition: basisinfo.cc:963
int noOfContr
Definition: basisinfo.h:77
static int getNoOfBasisFuncsForAtomType(const basisset_info &basisset, const IntegralInfo &integralInfo, int atomCharge, int use_6_d_funcs)
Definition: basisinfo.cc:655
Definition: basisinfo.h:100
ergo_real dmatElement
Definition: basisinfo.h:64
int output_basisinfo(const BasisInfoStruct &basisInfo)
Definition: basisinfo.cc:61
int shellType
Definition: basisinfo.h:91
double ergo_real
Definition: realtype.h:69
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY
Definition: integral_info.h:53
int dummy
Definition: basisinfo.h:82
DistributionSpecStruct * productlist
Definition: basisinfo.h:192
Definition: basisset.h:75
int get_basis_funcs()
creates list of 'basis functions', and set startIndexInMatrix for each shell.
Definition: basisinfo.cc:792
int shell_ID
Definition: basisinfo.h:79
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:88
Code for representing basis set information for Gaussian basis sets, and for parsing a text file spec...
A representation of Vector or point in cartesian space.
Definition: molecule.h:60
char * basisSetFileName
Definition: basisinfo.h:109
ergo_real extent
Definition: basisinfo.h:53
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
int groupID
Definition: basisinfo.h:62
#define MAX_NO_OF_CONTR_GAUSSIANS
Definition: basisinfo.h:69
ergo_real getShellFactor(const IntegralInfo &integralInfo, ergo_real exponent, int shellType, int use_6_d_funcs)
Definition: basisinfo.cc:277
int noOfSimplePrimitives
Definition: basisinfo.h:93
int use_6_d_funcs
Whether to use 6 d-type basis functions instead of the usual 5 functions.
Definition: basisinfo.h:113
ergo_real getSafeMaxDistance(const BasisInfoStruct &basisInfo)
Compute safe upper limit for largest possible distance between any two basis functions in given basis...
Definition: basisinfo.cc:974
ergo_real sizeList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:74
int startIndexInMatrix
Definition: basisinfo.h:81
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
int startAtomIndex
Definition: basisinfo.h:107
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
int get_simple_primitives_all(BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo)
int noOfSimplePrimitives
Definition: basisinfo.h:122
int basisFuncIndex_1
Definition: basisinfo.h:59
Definition: basisinfo.h:50
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:87
basisset_info * basisset
Definition: basisinfo.h:103
const int MAX_NO_OF_PRIMS
Definition: basisinfo.h:190
Vector3D centerCoords
Definition: basisinfo.h:90
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
DistributionSpecStruct distr
Definition: basisinfo.h:65
Definition of the main floating-point datatype used; the ergo_real type.
void addBasisfuncsForAtomList(const Atom *atomList, int noOfAtoms, const basisset_info &basissetDefault, int noOfRanges, const basis_set_range_struct *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)
Definition: basisinfo.cc:474
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:72
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
ergo_real limitingFactor
Definition: basisinfo.h:63
int startAtomIndex
Definition: basisinfo.h:101
int noOfBasisFuncs
Definition: basisinfo.h:120
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:897
int simplePrimitiveIndex
Definition: basisinfo.h:94
int noOfBasisFuncs
Definition: basisinfo.h:80
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
void addBasisfuncsForPoint(ergo_real x, ergo_real y, ergo_real z, int shellType, ergo_real exponent, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells)
Definition: basisinfo.cc:429
DistributionSpecStruct * list
Definition: basisinfo.h:191
Definition: integral_info.h:62
int normalizeShells(const IntegralInfo &integralInfo)
Normalizes shells so that the overlap of each basis function with itself will be 1.
Definition: basisinfo.cc:715
Definition: basisinfo.h:106
int shellType
Definition: basisinfo.h:78
Definition: basisinfo.h:71
Definition: basisinfo.h:112
BasisInfoStruct * permuteShells(const int *shellMap, const IntegralInfo &ii) const
a factory method generating new BasisInfo struct with permuted shells and basis functions.
Definition: basisinfo.cc:683
int noOfTermsInPolynomial
Definition: basisinfo.h:95
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
ergo_real padding
Definition: basisinfo.h:75
ergo_real centerCoords[3]
Definition: basisinfo.h:76
BasisInfoStruct(int use_6_d_funcs_=0)
Initializes all the fields to sane values.
Definition: basisinfo.cc:869
int basisFuncIndex_2
Definition: basisinfo.h:60
~SquareFuncIntegrator()
Definition: basisinfo.h:198
ergo_real computeIntegralOfSquareOfBasisFunc(const IntegralInfo &integralInfo, BasisFuncStruct *basisFunc, int use_6_d_funcs)
Definition: basisinfo.cc:239
int charge
Definition: grid_test.cc:51
SquareFuncIntegrator()
Definition: basisinfo.h:193
ShellSpecStruct * shellList
Definition: basisinfo.h:119
int get_basis_funcs(BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo, int do_normalization)
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:73
basis_func_term_struct poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]
Definition: basisinfo.h:96
Definition: basisinfo.h:85
int getSimplePrimitivesAll(const IntegralInfo &integralInfo)
Definition: basisinfo.cc:831
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:924
int functionNumber
Definition: basisinfo.h:92
int pairIndex
Definition: basisinfo.h:61
int count
Definition: basisinfo.h:102
ergo_real extent
Definition: basisinfo.h:89
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
int noOfShells
Definition: basisinfo.h:118
int noOfContr
Definition: basisinfo.h:86
int count
Definition: basisinfo.h:108
Provides temporary storage for compute_integral_of_square_of_basis_func.
Definition: basisinfo.h:189
Definition: basisinfo.h:58
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123