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
139 int do_normalization,
140 int skip_sort_shells);
143 const char* basisset_filename_default,
148 int do_normalization,
149 int skip_sort_shells);
161 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
191 ergo_real exponent,
int shellType,
int use_6_d_funcs);
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);
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:873
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:545
~BasisInfoStruct()
Definition: basisinfo.cc:904
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
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:83
Definition: basisset.h:63
DistributionSpecStruct * productlist
Definition: basisinfo.h:176
int shellType
Definition: basisinfo.h:73
int get_basis_funcs()
creates list of 'basis functions', and set startIndexInMatrix for each shell.
Definition: basisinfo.cc:734
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
ergo_real centerCoords[3]
Definition: basisinfo.h:71
ergo_real getShellFactor(const IntegralInfo &integralInfo, ergo_real exponent, int shellType, int use_6_d_funcs)
Definition: basisinfo.cc:288
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:915
int startAtomIndex
Definition: basisinfo.h:106
ergo_real coeffList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:67
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
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:625
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 sizeList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:69
ergo_real extent
Definition: basisinfo.h:85
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:68
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
basis_func_term_struct poly[MAX_NO_OF_TERMS_IN_BASIS_FUNC_POLY]
Definition: basisinfo.h:92
DistributionSpecStruct * list
Definition: basisinfo.h:175
Definition: integral_info.h:50
int normalizeShells(const IntegralInfo &integralInfo)
Normalizes shells so that the overlap of each basis function with itself will be 1.
Definition: basisinfo.cc:657
Definition: basisinfo.h:104
int dummy
Definition: basisinfo.h:77
Definition: basisinfo.h:111
int shellType
Definition: basisinfo.h:87
void addBasisfuncsForAtomList(const Atom *atomList, int noOfAtoms, const basisset_struct *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:440
size_t get_size() const
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:865
BasisInfoStruct(int use_6_d_funcs_=0)
Initializes all the fields to sane values.
Definition: basisinfo.cc:810
int basisFuncIndex_2
Definition: basisinfo.h:55
~SquareFuncIntegrator()
Definition: basisinfo.h:182
int simplePrimitiveIndex
Definition: basisinfo.h:90
ergo_real computeIntegralOfSquareOfBasisFunc(const IntegralInfo &integralInfo, BasisFuncStruct *basisFunc, int use_6_d_funcs)
Definition: basisinfo.cc:250
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
int getSimplePrimitivesAll(const IntegralInfo &integralInfo)
Definition: basisinfo.cc:773
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:48
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Function needed for Chunks&Tasks usage.
Definition: basisinfo.cc:838
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
ergo_real exponentList[MAX_NO_OF_CONTR_GAUSSIANS]
Definition: basisinfo.h:84