slymer Namespace Reference

Namespaces
	Properties

Classes
struct	Atom
	An atom (symbol and position). More...
class	BasisFunction
	Abstract base class for generic basis functions. More...
struct	BasisShell
	Store information on a shell of basis functions as it's being read. More...
class	ES_Interface
	Abstract base class for interfacing with electronic structure codes. More...
class	Gaussian_Functor
class	GaussianFunction
	A Gaussian basis function used by chemistry electronic structure codes. More...
class	NWChem_Interface
	Class for interfacing with NWChem (tested on version 6.6). More...
class	PolynomialCoeffs
	Array for storing coefficients of a polynomial of three variables with specified degree. More...
class	PrimitiveGaussian
	A primitive Gaussian function. More...

Typedefs
using	Atoms = std::vector< Atom >
	A set of atoms. More...
using	BasisSet = std::vector< std::reference_wrapper< BasisFunction > >
	Type for a basis set (collection of basis functions). More...

Enumerations
enum class	GaussianType {   s , px , py , pz ,   dxx , dxy , dxz , dyy ,   dyz , dzz , fxxx , fxxy ,   fxxz , fxyy , fxyz , fxzz ,   fyyy , fyyz , fyzz , fzzz ,   dzzmrr , dxxmyy , fxyymxxx , fxxzmyyz ,   fxzzmrrx , fzzzmrrz , fyzzmrry , fxxymyyy ,   gxxxx , gxxxy , gxxxz , gxxyy ,   gxxyz , gxxzz , gxyyy , gxyyz ,   gxyzz , gxzzz , gyyyy , gyyyz ,   gyyzz , gyzzz , gzzzz , gxydx2my2 ,   gyzdx2my2 , gxydz2mr2 , gyzdz2mr2 , gzero ,   gxzdz2mr2 , gx2my2dz2mr2 , gxzdx2my2 , gx4mx2y2py4 ,   hxxxxx , hxxxxy , hxxxxz , hxxxyy ,   hxxxyz , hxxxzz , hxxyyy , hxxyyz ,   hxxyzz , hxxzzz , hxyyyy , hxyyyz ,   hxyyzz , hxyzzz , hxzzzz , hyyyyy ,   hyyyyz , hyyyzz , hyyzzz , hyzzzz ,   hzzzzz , hm5 , hm4 , hm3 ,   hm2 , hm1 , hzero , hp1 ,   hp2 , hp3 , hp4 , hp5 }
	Implemented types of Gaussian orbitals (from quantum chemistry codes). More...

Functions
template<typename T >
std::vector< std::reference_wrapper< const T > >	cast_basis (const BasisSet &bset)
	Convert a generic basis set to basis functions with the specific type. More...
PolynomialCoeffs	operator* (const double c, const PolynomialCoeffs &poly)
	Multiply a polynomial by a constant value. More...
GaussianFunction	operator* (const double lhs, const GaussianFunction &rhs)
	Multiply a GaussianFunction by a scalar. More...
static std::ostream &	operator<< (std::ostream &out, const BasisShell &bs)
template<typename T >
static T	read_endian (std::istream &in, const bool swap)
	Read bytes from a binary file into the specified type. More...

Typedef Documentation

Atoms

using slymer::Atoms = typedef std::vector<Atom>

A set of atoms.

BasisSet

using slymer::BasisSet = typedef std::vector<std::reference_wrapper<BasisFunction> >

Type for a basis set (collection of basis functions).

Enumeration Type Documentation

GaussianType

enum slymer::GaussianType

strong

Implemented types of Gaussian orbitals (from quantum chemistry codes).

Enumerator
s
px
py
pz
dxx
dxy
dxz
dyy
dyz
dzz
fxxx
fxxy
fxxz
fxyy
fxyz
fxzz
fyyy
fyyz
fyzz
fzzz
dzzmrr
dxxmyy
fxyymxxx
fxxzmyyz
fxzzmrrx
fzzzmrrz
fyzzmrry
fxxymyyy
gxxxx
gxxxy
gxxxz
gxxyy
gxxyz
gxxzz
gxyyy
gxyyz
gxyzz
gxzzz
gyyyy
gyyyz
gyyzz
gyzzz
gzzzz
gxydx2my2
gyzdx2my2
gxydz2mr2
gyzdz2mr2
gzero
gxzdz2mr2
gx2my2dz2mr2
gxzdx2my2
gx4mx2y2py4
hxxxxx
hxxxxy
hxxxxz
hxxxyy
hxxxyz
hxxxzz
hxxyyy
hxxyyz
hxxyzz
hxxzzz
hxyyyy
hxyyyz
hxyyzz
hxyzzz
hxzzzz
hyyyyy
hyyyyz
hyyyzz
hyyzzz
hyzzzz
hzzzzz
hm5
hm4
hm3
hm2
hm1
hzero
hp1
hp2
hp3
hp4
hp5

Function Documentation

cast_basis()

template<typename T >

std::vector<std::reference_wrapper<const T> > slymer::cast_basis

(

const BasisSet &

bset

)

Convert a generic basis set to basis functions with the specific type.

Exceptions

std::runtime_error

if a basis function in the basis set is not of the specified type.

Template Parameters

T	The intended type of each basis function.

Parameters

[in]

bset

The basis set.

Returns

A vector with cast references to the basis functions.

References T().

operator*() [1/2]

PolynomialCoeffs slymer::operator* ( const double  c, const PolynomialCoeffs &  poly  )

inline

Multiply a polynomial by a constant value.

Parameters

[in]	c	The constant value.
[in]	poly	The polynomial.

Returns

The product of c and the polynomial.

References c.

operator*() [2/2]

GaussianFunction slymer::operator* ( const double  lhs, const GaussianFunction &  rhs  )

inline

Multiply a GaussianFunction by a scalar.

Parameters

[in]	lhs	The scalar multiplicative factor.
[in]	rhs	The GaussianFunction.

Returns

The scaled GaussianFunction.

operator<<()

static std::ostream& slymer::operator<< ( std::ostream &  out, const BasisShell &  bs  )

static

References slymer::BasisShell::coeffs, slymer::BasisShell::exps, and slymer::BasisShell::type.

read_endian()

template<typename T >

static T slymer::read_endian ( std::istream &  in, const bool  swap  )

static

Read bytes from a binary file into the specified type.

Attempts to account for the endian-ness of the binary data. This should hopefully make the routine more robust to running NWChem jobs on one machine and processing the files on another.

Template Parameters

T	Type of data to be read (only really need the size).

Parameters

[in,out]	in	The input stream.
[in]	swap	Change the endian-ness of the read data?

Returns

The read data, in the requested type.

References madness::swap(), and T().