LCAOrbitalBuilder.cpp File Reference

Include dependency graph for LCAOrbitalBuilder.cpp:

Go to the source code of this file.

Classes
struct	ao_traits< T, ORBT, ROT, SH >
	traits for a localized basis set; used by createBasisSet More...
struct	ao_traits< T, ORBT, 0, 0 >
	specialization for numerical-cartesian AO More...
struct	ao_traits< T, ORBT, 0, 1 >
	specialization for numerical-spherical AO More...
struct	ao_traits< T, ORBT, 1, 0 >
	specialization for GTO-cartesian AO More...
struct	ao_traits< T, ORBT, 1, 1 >
	specialization for GTO-cartesian AO More...
struct	ao_traits< T, ORBT, 2, 1 >
	specialization for STO-spherical AO More...
struct	ao_traits< T, ORBT, 2, 0 >
	specialization for STO-cartesian AO More...

Namespaces
	qmcplusplus
	helper functions for EinsplineSetBuilder

Macros
#define	FunctionName

Typedefs
using	BasisSet_t = LCAOrbitalSet::basis_type

Functions
bool	is_same (const xmlChar *a, const char *b)

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Class Documentation

qmcplusplus::ao_traits

struct qmcplusplus::ao_traits

template<typename T, typename ORBT, int ROT, int SH>
struct qmcplusplus::ao_traits< T, ORBT, ROT, SH >

traits for a localized basis set; used by createBasisSet

T radial function value type ORBT orbital value type, can be complex ROT {0=numuerica;, 1=gto; 2=sto} SH {0=cartesian, 1=spherical} If too confusing, inroduce enumeration.

Definition at line 52 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, ROT, SH >:

qmcplusplus::ao_traits< T, ORBT, 0, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 0, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 0, 0 >

specialization for numerical-cartesian AO

Definition at line 57 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 0, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiQuinticSpline1D< T >	radial_type

qmcplusplus::ao_traits< T, ORBT, 0, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 0, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 0, 1 >

specialization for numerical-spherical AO

Definition at line 67 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 0, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiQuinticSpline1D< T >	radial_type

qmcplusplus::ao_traits< T, ORBT, 1, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 1, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 1, 0 >

specialization for GTO-cartesian AO

Definition at line 77 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 1, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< GaussianCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 1, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 1, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 1, 1 >

specialization for GTO-cartesian AO

Definition at line 87 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 1, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< GaussianCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 2, 1 >

struct qmcplusplus::ao_traits< T, ORBT, 2, 1 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 2, 1 >

specialization for STO-spherical AO

Definition at line 97 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 2, 1 >:

Class Members
typedef SoaSphericalTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< SlaterCombo< T > >	radial_type

qmcplusplus::ao_traits< T, ORBT, 2, 0 >

struct qmcplusplus::ao_traits< T, ORBT, 2, 0 >

template<typename T, typename ORBT>
struct qmcplusplus::ao_traits< T, ORBT, 2, 0 >

specialization for STO-cartesian AO

Definition at line 107 of file LCAOrbitalBuilder.cpp.

Collaboration diagram for ao_traits< T, ORBT, 2, 0 >:

Class Members
typedef SoaCartesianTensor< T >	angular_type
typedef SoaAtomicBasisSet< radial_type, angular_type >	ao_type
typedef SoaLocalizedBasisSet< ao_type, ORBT >	basis_type
typedef MultiFunctorAdapter< SlaterCombo< T > >	radial_type

Macro Definition Documentation

FunctionName

#define FunctionName

Value:

printf("Calling FunctionName from %s\n", __FUNCTION__); \
  FunctionNameReal