mpqc::NIST_v41_AtomicData Class Reference
Collaboration diagram for mpqc::NIST_v41_AtomicData:
Documentation
AtomicData implementation using version 4.1 of the NIST database of Atomic Weights and Isotopic Compositions
Public Member Functions | |
| NIST_v41_AtomicData () | |
| std::string | version () const override |
 Public Member Functions inherited from mpqc::AtomicData | |
| virtual | ~AtomicData () |
| std::optional< double > | isotope_mass (size_t atomic_number, int64_t mass_number=-1) const |
| the isotope mass accessor More... | |
| std::optional< const Isotope > | most_abundant_isotope (size_t atomic_number) const |
Static Public Attributes | |
| static const char | version_str [] = "NIST-4.1" |
Additional Inherited Members | |
| Static Public Member Functions inherited from mpqc::AtomicData | |
| static std::shared_ptr< const AtomicData > | get_default () |
| static void | set_default (std::string version) |
| Protected Member Functions inherited from mpqc::AtomicData | |
| AtomicData (std::multimap< size_t, Isotope > &&data) | |
Constructor & Destructor Documentation
◆ NIST_v41_AtomicData()
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inline |
Member Function Documentation
◆ version()
|
inlineoverridevirtual |
- Returns
- a string identifying the version of the atomic data
Implements mpqc::AtomicData.
Member Data Documentation
◆ version_str
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static |
The documentation for this class was generated from the following files:
- mpqc/chemistry/molecule/atomic_data.h
- mpqc/chemistry/molecule/atomic_data.cpp
