ergo
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Provides temporary storage for compute_integral_of_square_of_basis_func. More...
#include <basisinfo.h>
Public Member Functions | |
SquareFuncIntegrator () | |
~SquareFuncIntegrator () | |
ergo_real | computeIntegralOfSquareOfBasisFunc (const IntegralInfo &integralInfo, BasisFuncStruct *basisFunc, int use_6_d_funcs) |
ergo_real | getShellFactor (const IntegralInfo &integralInfo, ergo_real exponent, int shellType, int use_6_d_funcs) |
Public Attributes | |
const int | MAX_NO_OF_PRIMS |
DistributionSpecStruct * | list |
DistributionSpecStruct * | productlist |
Provides temporary storage for compute_integral_of_square_of_basis_func.
Stack used to be the storage but many operating systems do not like to allocate so much space for stack, particularly when many threads are present.
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inline |
References list, MAX_NO_OF_PRIMS, and productlist.
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inline |
References list, and productlist.
ergo_real SquareFuncIntegrator::computeIntegralOfSquareOfBasisFunc | ( | const IntegralInfo & | integralInfo, |
BasisFuncStruct * | basisFunc, | ||
int | use_6_d_funcs | ||
) |
References compute_integral_of_simple_prim(), get_product_simple_prims(), and get_simple_primitives().
Referenced by getShellFactor(), and BasisInfoStruct::normalizeShells().
ergo_real SquareFuncIntegrator::getShellFactor | ( | const IntegralInfo & | integralInfo, |
ergo_real | exponent, | ||
int | shellType, | ||
int | use_6_d_funcs | ||
) |
References BasisFuncStruct::centerCoords, BasisFuncStruct::coeffList, computeIntegralOfSquareOfBasisFunc(), BasisFuncStruct::exponentList, BasisFuncStruct::functionNumber, BasisFuncStruct::noOfContr, BasisFuncStruct::shellType, and template_blas_sqrt().
Referenced by SCF_unrestricted::create_gabedit_file(), SCF_restricted::create_gabedit_file(), and setup_shells_multi_basis().
DistributionSpecStruct* SquareFuncIntegrator::list |
Referenced by SquareFuncIntegrator(), and ~SquareFuncIntegrator().
const int SquareFuncIntegrator::MAX_NO_OF_PRIMS |
Referenced by SquareFuncIntegrator().
DistributionSpecStruct* SquareFuncIntegrator::productlist |
Referenced by SquareFuncIntegrator(), and ~SquareFuncIntegrator().