MPQC  3.0.0-alpha
sc::GaussianBasisSet::Shell Member List

This is the complete list of members for sc::GaussianBasisSet::Shell, including all inherited members.

am() constsc::GaussianShellinline
am(int con) constsc::GaussianShellinline
amchar(int con) constsc::GaussianShellinline
amtypes (defined in sc::GaussianShell)sc::GaussianShellstatic
AMTYPES (defined in sc::GaussianShell)sc::GaussianShellstatic
basis() const (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellinline
Cartesian enum value (defined in sc::GaussianShell)sc::GaussianShell
center() const (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellinline
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
coefficient_norm(int con, int prim) constsc::GaussianShell
coefficient_unnorm(int con, int prim) constsc::GaussianShellinline
coefficient_unnorm_block() constsc::GaussianShellinline
contraction_to_function(int c) constsc::GaussianShellinline
dereference()sc::RefCountinline
DescribedClass() (defined in sc::DescribedClass)sc::DescribedClass
DescribedClass(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
epsilon()sc::GaussianShellinlinestatic
equiv(const Shell &s) constsc::GaussianBasisSet::Shell
sc::GaussianShell::equiv(const GaussianShell &s) constsc::GaussianShell
exponent(int iprim) constsc::GaussianShellinline
exponents() constsc::GaussianShellinline
extent(double threshold) constsc::GaussianShell
function_to_contraction(int f) constsc::GaussianShellinline
GaussianBasisSet (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellfriend
GaussianShell() (defined in sc::GaussianShell)sc::GaussianShellinline
GaussianShell(const std::vector< unsigned int > &am, const std::vector< bool > &puream, const std::vector< double > &exps, const std::vector< double > &contr_coefs, PrimitiveType pt=GaussianShell::Normalized, bool normalize_shell=true)sc::GaussianShell
GaussianShell(const Ref< KeyVal > &kv, int pure=-1)sc::GaussianShell
GaussianShell(const GaussianShell &other)sc::GaussianShell
GaussianShell(int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true)sc::GaussianShell
GaussianShell(int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized)sc::GaussianShell
GaussianType enum name (defined in sc::GaussianShell)sc::GaussianShell
grad_values(CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *g_values, double *basis_values=0) constsc::GaussianShell
has_cartesian() constsc::GaussianShellinline
has_pure() constsc::GaussianShellinline
hessian_values(CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *h_values, double *g_values=0, double *basis_values=0) constsc::GaussianShell
identifier() constsc::RefCountinline
is_cartesian(int con) constsc::GaussianShellinline
is_pure(int con) constsc::GaussianShellinline
is_pure() constsc::GaussianShellinline
lock_ptr() constsc::RefCount
managed() const (defined in sc::RefCount)sc::RefCountinline
max_am() constsc::GaussianShellinline
max_angular_momentum() constsc::GaussianShellinline
max_cartesian() constsc::GaussianShell
min_am() constsc::GaussianShellinline
min_angular_momentum() constsc::GaussianShellinline
monobound(double r) constsc::GaussianShell
ncartesian() constsc::GaussianShellinline
ncartesian(int con) constsc::GaussianShellinline
ncartesian_with_aminc(int aminc) constsc::GaussianShell
ncontraction() constsc::GaussianShellinline
nfunction() constsc::GaussianShellinline
nfunction(int con) constsc::GaussianShell
Normalized enum value (defined in sc::GaussianShell)sc::GaussianShell
nprimitive() constsc::GaussianShellinline
nreference() constsc::RefCountinline
operator=(const Shell &other) (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellinline
operator=(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
operator=(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
PrimitiveType enum name (defined in sc::GaussianShell)sc::GaussianShell
print(std::ostream &=ExEnv::out0()) constsc::GaussianShellvirtual
Pure enum value (defined in sc::GaussianShell)sc::GaussianShell
ref()sc::DescribedClassinline
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference()sc::RefCountinline
relative_overlap(const Ref< Integral > &, int con, int func1, int func2) constsc::GaussianShell
relative_overlap(int con, int a1, int b1, int c1, int a2, int b2, int c2) constsc::GaussianShell
Shell(const GaussianBasisSet *basis, unsigned int center, const GaussianShell &shell) (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shell
Shell(const Shell &other) (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellinline
unit()sc::GaussianShellstatic
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
Unnormalized enum value (defined in sc::GaussianShell)sc::GaussianShell
use_locks(bool inVal)sc::RefCount
values(CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values)sc::GaussianShell
~DescribedClass() (defined in sc::DescribedClass)sc::DescribedClassvirtual
~GaussianShell() (defined in sc::GaussianShell)sc::GaussianShell
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~Shell() (defined in sc::GaussianBasisSet::Shell)sc::GaussianBasisSet::Shellinline
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