libint2::Shell Struct Reference

generally-contracted Solid-Harmonic/Cartesion Gaussian Shell More...

#include <shell.h>

Collaboration diagram for libint2::Shell:

Classes
struct	Contraction
	contracted Gaussian = angular momentum + sph/cart flag + contraction coefficients More...
struct	defaultable_boolean

Public Types
typedef double	real_t

Public Member Functions
	Shell (const Shell &)=default
	Shell (Shell &&other)
Shell &	operator= (const Shell &)=default
Shell &	operator= (Shell &&other)
	Shell (std::vector< real_t > _alpha, std::vector< Contraction > _contr, std::array< real_t, 3 > _O)
Shell &	move (std::array< real_t, 3 > new_origin)
size_t	cartesian_size () const
size_t	size () const
size_t	ncontr () const
size_t	nprim () const
bool	operator== (const Shell &other) const
bool	operator!= (const Shell &other) const

Static Public Member Functions
static char	am_symbol (size_t l)
static unsigned short	am_symbol_to_l (char am_symbol)
static bool	do_enforce_unit_normalization (defaultable_boolean flag=defaultable_boolean())
	sets and/or reports whether the auto-renormalization to unity is set if called without arguments, returns the current value of the flag otherwise, will set the flag to flag More...
static const Shell &	unit ()

Public Attributes
std::vector< real_t >	alpha
	exponents
std::vector< Contraction >	contr
	contractions
std::array< real_t, 3 >	O
	origin
std::vector< real_t >	max_ln_coeff
	maximum ln of (absolute) contraction coefficient for each primitive

Detailed Description

generally-contracted Solid-Harmonic/Cartesion Gaussian Shell

A simple-to-use Gaussian shell. Here's an example of how to create an s+p shell of the STO-3G basis on the oxygen atom located at the origin.

*  auto s = Shell{
*                  {5.033151300, 1.169596100, 0.380389000},
*                  {
*                    {0, false, {-0.09996723, 0.39951283, 0.70011547}},
*                    {1, false, {0.15591627, 0.60768372, 0.39195739}}
*                  },
*                   {{0.0, 0.0, 0.0}}
*                };
*  

Note

The contraction coefficients correspond to unity-normalized primitives. EMSL Gaussian Basis Set Database, as well as basis set libraries embedded into most quantum chemistry programs use this convention. However, coefficients are automatically converted internally to refer to normalization-free primitives before computing integrals (see Shell::renorm() ).

Member Function Documentation

static bool libint2::Shell::do_enforce_unit_normalization ( defaultable_boolean  flag = defaultable_boolean() )

inlinestatic

sets and/or reports whether the auto-renormalization to unity is set if called without arguments, returns the current value of the flag otherwise, will set the flag to flag

Note

by default, shells WILL be re-normalized to unity

static const Shell& libint2::Shell::unit ( )

inlinestatic

Returns

"unit" Shell, with exponent=0. and coefficient=1., located at the origin

References alpha, contr, and O.

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

• shell.h