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occ::qm::AOBasis Member List
This is the complete list of members for
occ::qm::AOBasis
, including all inherited members.
AOBasis
(const AtomList &, const ShellList &, const std::string &name="", const ShellList &ecp={})
occ::qm::AOBasis
AOBasis
()
occ::qm::AOBasis
inline
at
(size_t n) const
occ::qm::AOBasis
inline
atom_to_ecp_shell
() const
occ::qm::AOBasis
inline
atom_to_shell
() const
occ::qm::AOBasis
inline
AtomList
typedef
occ::qm::AOBasis
atoms
() const
occ::qm::AOBasis
inline
bf_to_atom
() const
occ::qm::AOBasis
inline
bf_to_shell
() const
occ::qm::AOBasis
inline
calculate_shell_cutoffs
()
occ::qm::AOBasis
ecp_at
(size_t n) const
occ::qm::AOBasis
inline
ecp_electrons
() const
occ::qm::AOBasis
inline
ecp_electrons
()
occ::qm::AOBasis
inline
ecp_l_max
() const
occ::qm::AOBasis
ecp_nsh
() const
occ::qm::AOBasis
inline
ecp_shell_to_atom
() const
occ::qm::AOBasis
inline
ecp_shells
() const
occ::qm::AOBasis
inline
ecp_size
() const
occ::qm::AOBasis
inline
first_bf
() const
occ::qm::AOBasis
inline
have_ecps
() const
occ::qm::AOBasis
inline
is_cartesian
() const
occ::qm::AOBasis
inline
is_pure
() const
occ::qm::AOBasis
inline
kind
() const
occ::qm::AOBasis
inline
l_max
() const
occ::qm::AOBasis
load
(const AtomList &atoms, const std::string &name)
occ::qm::AOBasis
static
max_ecp_shell_size
() const
occ::qm::AOBasis
inline
max_shell_size
() const
occ::qm::AOBasis
inline
merge
(const AOBasis &)
occ::qm::AOBasis
name
() const
occ::qm::AOBasis
inline
nbf
() const
occ::qm::AOBasis
inline
nsh
() const
occ::qm::AOBasis
inline
operator==
(const AOBasis &rhs) const
occ::qm::AOBasis
operator[]
(size_t n) const
occ::qm::AOBasis
inline
rotate
(const Mat3 &rotation)
occ::qm::AOBasis
set_ecp_electrons
(const std::vector< int > &e)
occ::qm::AOBasis
inline
set_kind
(Shell::Kind kind)
occ::qm::AOBasis
inline
set_pure
(bool pure)
occ::qm::AOBasis
inline
shell_to_atom
() const
occ::qm::AOBasis
inline
ShellList
typedef
occ::qm::AOBasis
shells
() const
occ::qm::AOBasis
inline
shells_share_origin
(size_t p, size_t q) const
occ::qm::AOBasis
inline
size
() const
occ::qm::AOBasis
inline
total_ecp_electrons
() const
occ::qm::AOBasis
inline
translate
(const Vec3 &rotation)
occ::qm::AOBasis
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