#include <aotransform.h>
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static std::array< int, 9 > | n_orbitals () |
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static std::array< int, 165 > | nx () |
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static std::array< int, 165 > | ny () |
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static std::array< int, 165 > | nz () |
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static std::array< int, 165 > | i_less_x () |
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static std::array< int, 165 > | i_less_y () |
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static std::array< int, 165 > | i_less_z () |
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static std::array< int, 120 > | i_more_x () |
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static std::array< int, 120 > | i_more_y () |
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static std::array< int, 120 > | i_more_z () |
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static Index | getBlockSize (Index lmax) |
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static Eigen::VectorXd | XIntegrate (Index size, double U) |
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static double | getNorm (L l, const AOGaussianPrimitive &gaussian) |
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template<typename Matrix > |
static Matrix | tform (L l_row, L l_col, const Matrix &cartesian) |
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Definition at line 73 of file aotransform.h.
◆ getBlockSize()
Index votca::xtp::AOTransform::getBlockSize |
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Index | lmax | ) |
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◆ getNorm()
◆ i_less_x()
std::array< int, 165 > votca::xtp::AOTransform::i_less_x |
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◆ i_less_y()
std::array< int, 165 > votca::xtp::AOTransform::i_less_y |
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◆ i_less_z()
std::array< int, 165 > votca::xtp::AOTransform::i_less_z |
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◆ i_more_x()
std::array< int, 120 > votca::xtp::AOTransform::i_more_x |
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◆ i_more_y()
std::array< int, 120 > votca::xtp::AOTransform::i_more_y |
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◆ i_more_z()
std::array< int, 120 > votca::xtp::AOTransform::i_more_z |
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◆ n_orbitals()
std::array< int, 9 > votca::xtp::AOTransform::n_orbitals |
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◆ nx()
std::array< int, 165 > votca::xtp::AOTransform::nx |
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◆ ny()
std::array< int, 165 > votca::xtp::AOTransform::ny |
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◆ nz()
std::array< int, 165 > votca::xtp::AOTransform::nz |
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◆ tform()
template<typename Matrix >
template Eigen::MatrixXcd votca::xtp::AOTransform::tform |
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L | l_row, |
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L | l_col, |
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const Matrix & | cartesian ) |
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transforms a cartesian shell to a spherical cartesian shell
multiplies rows and columns of matrix cartesian, returns Matrix
Definition at line 68 of file aotransform.cc.
◆ XIntegrate()
Eigen::VectorXd votca::xtp::AOTransform::XIntegrate |
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Index | size, |
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double | U ) |
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The documentation for this class was generated from the following files: