occ::gto::GTOValues Struct Reference

#include <gto.h>

Public Member Functions
void	reserve (size_t nbf, size_t npts, int derivative_order)
const Mat &	first (int i) const
	First derivative d_i phi by Cartesian index.
const Mat &	second (int i, int j) const
	Second derivative d_i d_j phi by Cartesian indices (any order).
const Mat &	third (int i, int j, int k) const
	Third derivative by Cartesian indices (any order).
void	set_zero ()

Public Attributes
std::array< Mat, 10 >	phi3
	Third derivatives d_i d_j d_k phi, i <= j <= k, in the order xxx, xxy, xxz, xyy, xyz, xzz, yyy, yyz, yzz, zzz (when evaluated with derivative order 3).
Mat	phi
Mat	phi_x
Mat	phi_y
Mat	phi_z
Mat	phi_xx
Mat	phi_xy
Mat	phi_xz
Mat	phi_yy
Mat	phi_yz
Mat	phi_zz

Member Function Documentation

first()

const Mat & occ::gto::GTOValues::first ( int i ) const

inline

First derivative d_i phi by Cartesian index.

reserve()

void occ::gto::GTOValues::reserve ( size_t nbf, size_t npts, int derivative_order )

inline

second()

const Mat & occ::gto::GTOValues::second ( int i, int j ) const

inline

Second derivative d_i d_j phi by Cartesian indices (any order).

set_zero()

void occ::gto::GTOValues::set_zero ( )

inline

third()

const Mat & occ::gto::GTOValues::third ( int i, int j, int k ) const

inline

Third derivative by Cartesian indices (any order).

Member Data Documentation

phi

Mat occ::gto::GTOValues::phi

phi3

std::array<Mat, 10> occ::gto::GTOValues::phi3

Third derivatives d_i d_j d_k phi, i <= j <= k, in the order xxx, xxy, xxz, xyy, xyz, xzz, yyy, yyz, yzz, zzz (when evaluated with derivative order 3).

phi_x

Mat occ::gto::GTOValues::phi_x

phi_xx

Mat occ::gto::GTOValues::phi_xx

phi_xy

Mat occ::gto::GTOValues::phi_xy

phi_xz

Mat occ::gto::GTOValues::phi_xz

phi_y

Mat occ::gto::GTOValues::phi_y

phi_yy

Mat occ::gto::GTOValues::phi_yy

phi_yz

Mat occ::gto::GTOValues::phi_yz

phi_z

Mat occ::gto::GTOValues::phi_z

phi_zz

Mat occ::gto::GTOValues::phi_zz

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/gto/gto.h