28 #ifndef BASISINFO_HEADER 29 #define BASISINFO_HEADER 41 #define MAX_NO_OF_PRIMITIVES_PER_BASIS_FUNC 44 64 #define MAX_NO_OF_CONTR_GAUSSIANS 20 132 void addBasisfuncsForAtomList(
const Atom* atomList,
139 int do_normalization,
140 int skip_sort_shells);
142 int addBasisfuncsForMolecule(
const Molecule& molecule,
143 const char* basisset_filename_default,
148 int do_normalization,
149 int skip_sort_shells);
158 int getSimplePrimitivesAll(
const IntegralInfo& integralInfo);
161 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
162 size_t get_size()
const;
163 void assign_from_buffer (
char const * dataBuffer,
size_t const bufferSize);
185 delete []productlist;
187 ergo_real computeIntegralOfSquareOfBasisFunc
197 #ifdef ERGO_ENABLE_DEPRECATED 201 const char* basisset_filename_default,
203 const char* ghost_molecule_basisset_filename,
208 int do_normalization,
209 int skip_sort_shells,
210 int skip_standard_basis);
211 struct AtomInfoStruct_{
215 typedef struct AtomInfoStruct_ AtomInfoStruct;
220 int do_normalization);
int noOfBasisFuncs
Definition: basisinfo.h:75
int noOfTermsInPolynomial
Definition: basisinfo.h:91
ergo_real padding
Definition: basisinfo.h:70
Definition: basisinfo.h:97
ergo_real dmatElement
Definition: basisinfo.h:59
basisset_struct * basisset
Definition: basisinfo.h:101
int output_basisinfo(const BasisInfoStruct &basisInfo)
Definition: basisinfo.cc:58
double ergo_real
Definition: realtype.h:53
#define MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY
Definition: integral_info.h:41
Definition: basisset.h:63
DistributionSpecStruct * productlist
Definition: basisinfo.h:176
int shellType
Definition: basisinfo.h:73
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:47
A representation of Vector or point in cartesian space.
Definition: molecule.h:49
char * basisSetFileName
Definition: basisinfo.h:108
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:120
int groupID
Definition: basisinfo.h:57
#define MAX_NO_OF_CONTR_GAUSSIANS
Definition: basisinfo.h:64
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:44
Definition: basisinfo.h:81
int use_6_d_funcs
Whether to use 6 d-type basis functions instead of the usual 5 functions.
Definition: basisinfo.h:112
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:917
int startAtomIndex
Definition: basisinfo.h:106
Vector3D centerCoords
Definition: basisinfo.h:86
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:76
int startIndexInMatrix
Definition: basisinfo.h:76
int get_simple_primitives_all(BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo)
int noOfSimplePrimitives
Definition: basisinfo.h:121
int noOfContr
Definition: basisinfo.h:82
int noOfContr
Definition: basisinfo.h:72
int basisFuncIndex_1
Definition: basisinfo.h:54
ergo_real extent
Definition: basisinfo.h:85
const int MAX_NO_OF_PRIMS
Definition: basisinfo.h:174
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:40
DistributionSpecStruct distr
Definition: basisinfo.h:60
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
ergo_real limitingFactor
Definition: basisinfo.h:58
int startAtomIndex
Definition: basisinfo.h:99
int noOfBasisFuncs
Definition: basisinfo.h:119
ergo_real extent
Definition: basisinfo.h:46
int functionNumber
Definition: basisinfo.h:88
int noOfSimplePrimitives
Definition: basisinfo.h:89
DistributionSpecStruct * list
Definition: basisinfo.h:175
Definition: integral_info.h:50
Definition: basisinfo.h:104
int dummy
Definition: basisinfo.h:77
Definition: basisinfo.h:111
int shellType
Definition: basisinfo.h:87
int basisFuncIndex_2
Definition: basisinfo.h:55
~SquareFuncIntegrator()
Definition: basisinfo.h:182
int simplePrimitiveIndex
Definition: basisinfo.h:90
int charge
Definition: grid_test.cc:49
SquareFuncIntegrator()
Definition: basisinfo.h:177
ShellSpecStruct * shellList
Definition: basisinfo.h:118
ergo_real exponent
exponent alfa
Definition: basisinfo.h:45
int get_basis_funcs(BasisInfoStruct *basisInfo, const IntegralInfo *integralInfo, int do_normalization)
Definition: basisinfo.h:43
int shell_ID
Definition: basisinfo.h:74
Definition: basisinfo.h:66
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:48
int pairIndex
Definition: basisinfo.h:56
int count
Definition: basisinfo.h:100
int noOfShells
Definition: basisinfo.h:117
int count
Definition: basisinfo.h:107
Provides temporary storage for compute_integral_of_square_of_basis_func.
Definition: basisinfo.h:173
Definition: basisinfo.h:52
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:122