MPQC  3.0.0-alpha
sc::UnionBasisSet Member List

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

Basis1 enum value (defined in sc::UnionBasisSet)sc::UnionBasisSet
basis1() constsc::UnionBasisSet
Basis12 enum name (defined in sc::UnionBasisSet)sc::UnionBasisSet
Basis1_and_Basis2 enum value (defined in sc::UnionBasisSet)sc::UnionBasisSet
Basis2 enum value (defined in sc::UnionBasisSet)sc::UnionBasisSet
basis2() constsc::UnionBasisSet
basisdim()sc::GaussianBasisSetinline
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
dereference()sc::RefCountinline
DescribedClass() (defined in sc::DescribedClass)sc::DescribedClass
DescribedClass(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)sc::SavableStatestatic
equiv(const Ref< GaussianBasisSet > &b)sc::GaussianBasisSet
find(int C, const GaussianShell &S) constsc::GaussianBasisSet
function_to_basis(int f) constsc::UnionBasisSet
function_to_shell(int i) constsc::GaussianBasisSet
GaussianBasisSet() (defined in sc::GaussianBasisSet)sc::GaussianBasisSetprotected
GaussianBasisSet(const Ref< KeyVal > &)sc::GaussianBasisSet
GaussianBasisSet(const Ref< Molecule > &molecule, const std::vector< GaussianShell > &shells, const std::vector< unsigned int > &shell_to_center, std::string name=std::string(), std::string label=std::string())sc::GaussianBasisSet
GaussianBasisSet(const GaussianBasisSet &) (defined in sc::GaussianBasisSet)sc::GaussianBasisSet
GaussianBasisSet(StateIn &si)sc::GaussianBasisSet
grad_shell_values(const SCVector3 &r, int sh, ValueData *, double *g_values, double *basis_values=0) constsc::GaussianBasisSet
grad_values(const SCVector3 &r, ValueData *, double *g_values, double *basis_values=0) constsc::GaussianBasisSet
has_pure() constsc::GaussianBasisSetinline
hessian_shell_values(const SCVector3 &r, int sh, ValueData *, double *h_values, double *g_values=0, double *basis_values=0) constsc::GaussianBasisSet
hessian_values(const SCVector3 &r, ValueData *, double *h_values, double *g_values=0, double *basis_values=0) constsc::GaussianBasisSet
identifier() constsc::RefCountinline
init(std::string name, std::string label, const Ref< Molecule > &molecule, const std::vector< Shell > &shell)sc::GaussianBasisSetprotected
key_restore_state(StateIn &si, const char *keyword)sc::SavableStatestatic
label() constsc::GaussianBasisSetinline
lock_ptr() constsc::RefCount
managed() const (defined in sc::RefCount)sc::RefCountinline
matrixkit()sc::GaussianBasisSetinline
max_am_for_contraction(int con) constsc::GaussianBasisSet
max_angular_momentum() constsc::GaussianBasisSet
max_cartesian() constsc::GaussianBasisSet
max_ncartesian_in_shell(int aminc=0) constsc::GaussianBasisSet
max_ncontraction() constsc::GaussianBasisSet
max_nfunction_in_shell() constsc::GaussianBasisSet
max_nprimitive_in_shell() constsc::GaussianBasisSet
molecule() constsc::GaussianBasisSetinline
molecule_ (defined in sc::GaussianBasisSet)sc::GaussianBasisSetprotected
name() constsc::GaussianBasisSetinline
nbasis() constsc::GaussianBasisSetinline
nbasis_on_center(int icenter) constsc::GaussianBasisSet
ncenter() constsc::GaussianBasisSet
nprimitive() constsc::GaussianBasisSetinline
nreference() constsc::RefCountinline
nshell() constsc::GaussianBasisSetinline
nshell_on_center(int icenter) constsc::GaussianBasisSet
operator()(int i) constsc::GaussianBasisSetinline
operator()(int i)sc::GaussianBasisSetinline
operator()(int icenter, int ishell) constsc::GaussianBasisSet
operator()(int icenter, int ishell)sc::GaussianBasisSet
operator+(const Ref< GaussianBasisSet > &B)sc::GaussianBasisSet
operator=(const GaussianBasisSet &A) (defined in sc::GaussianBasisSet)sc::GaussianBasisSet
operator=(const SavableState &) (defined in sc::SavableState)sc::SavableState
operator=(const DescribedClass &) (defined in sc::DescribedClass)sc::DescribedClass
operator=(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
operator[](int i) constsc::GaussianBasisSetinline
operator[](int i)sc::GaussianBasisSetinline
print(std::ostream &=ExEnv::out0()) constsc::GaussianBasisSetvirtual
print_brief(std::ostream &=ExEnv::out0()) constsc::GaussianBasisSet
r(int icenter, int xyz) constsc::GaussianBasisSet
ref()sc::DescribedClassinline
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference()sc::RefCountinline
restore_state(StateIn &si)sc::SavableStatestatic
SavableState() (defined in sc::SavableState)sc::SavableStateprotected
SavableState(const SavableState &) (defined in sc::SavableState)sc::SavableStateprotected
SavableState(StateIn &)sc::SavableStateprotected
save_data_state(StateOut &)sc::UnionBasisSetvirtual
save_object_state(StateOut &)sc::SavableState
save_state(StateOut &)sc::SavableState
save_state(SavableState *s, StateOut &) (defined in sc::SavableState)sc::SavableStatestatic
save_vbase_state(StateOut &)sc::SavableStatevirtual
set_matrixkit(const Ref< SCMatrixKit > &) (defined in sc::GaussianBasisSet)sc::GaussianBasisSetprotectedvirtual
shell(int i) constsc::GaussianBasisSetinline
shell(int i)sc::GaussianBasisSetinline
shell(int i, int j) constsc::GaussianBasisSetinline
shell(int i, int j)sc::GaussianBasisSetinline
shell_on_center(int icenter, int shell) constsc::GaussianBasisSet
shell_to_basis(int s) constsc::UnionBasisSet
shell_to_center(int ishell) constsc::GaussianBasisSetinline
shell_to_function(int i) constsc::GaussianBasisSetinline
shell_values(const SCVector3 &r, int sh, ValueData *, double *basis_values) constsc::GaussianBasisSet
so_matrixkit()sc::GaussianBasisSetinline
UnionBasisSet(const Ref< KeyVal > &)sc::UnionBasisSet
UnionBasisSet(StateIn &) (defined in sc::UnionBasisSet)sc::UnionBasisSet
UnionBasisSet(const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2) (defined in sc::UnionBasisSet)sc::UnionBasisSet
unit()sc::GaussianBasisSetstatic
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
use_locks(bool inVal)sc::RefCount
values(const SCVector3 &r, ValueData *, double *basis_values) constsc::GaussianBasisSet
~DescribedClass() (defined in sc::DescribedClass)sc::DescribedClassvirtual
~GaussianBasisSet() (defined in sc::GaussianBasisSet)sc::GaussianBasisSetvirtual
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~SavableState() (defined in sc::SavableState)sc::SavableStatevirtual
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