one scheme's atomic charges and spin populations for a molecule More...
#include <population.h>
Public Member Functions | |
| bool | open () const |
| void | print (double total_charge, int print_level) const |
| the table (charge, and spin for open shells, per atom), the sums and the scheme's diagnostics | |
| nlohmann::json | to_json () const |
Public Attributes | |
| SpinPopulation | alpha |
| std::string | basis |
| the projection or minimal basis set | |
| SpinPopulation | beta |
| the per-spin results with their diagnostics | |
| std::vector< double > | charge |
| q_A = Z_A - N_A(alpha) - N_A(beta) | |
| long | nalpha = 0 |
| long | nbeta = 0 |
| electrons of each spin | |
| long | nbf = 0 |
| its number of functions | |
| std::string | scheme |
| mulliken, lowdin or iao | |
| std::vector< double > | spin |
| N_A(alpha) - N_A(beta) | |
| std::vector< std::string > | symbols |
| element of each atom | |
Detailed Description
one scheme's atomic charges and spin populations for a molecule
Member Function Documentation
◆ open()
|
inline |
◆ print()
| void madness::population::AtomicPopulations::print | ( | double | total_charge, |
| int | print_level | ||
| ) | const |
the table (charge, and spin for open shells, per atom), the sums and the scheme's diagnostics
References a, alpha, b, basis, beta, charge, madness::population::SpinPopulation::max_norm_error, madness::population::SpinPopulation::min_w_eigenvalue, nalpha, nbeta, nbf, open(), p(), scheme, madness::population::SpinPopulation::spilling, spin, and symbols.
Referenced by madness::population::PopulationAnalysis::run().
◆ to_json()
| nlohmann::json madness::population::AtomicPopulations::to_json | ( | ) | const |
References a, alpha, basis, beta, c, charge, madness::population::SpinPopulation::completeness, madness::population::SpinPopulation::electrons, madness::population::SpinPopulation::max_norm_error, madness::population::SpinPopulation::min_w_eigenvalue, nbeta, open(), scheme, madness::population::SpinPopulation::spilling, spin, and v.
Referenced by madness::population::PopulationAnalysis::run().
Member Data Documentation
◆ alpha
| SpinPopulation madness::population::AtomicPopulations::alpha |
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ basis
| std::string madness::population::AtomicPopulations::basis |
the projection or minimal basis set
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ beta
| SpinPopulation madness::population::AtomicPopulations::beta |
the per-spin results with their diagnostics
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ charge
| std::vector<double> madness::population::AtomicPopulations::charge |
q_A = Z_A - N_A(alpha) - N_A(beta)
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ nalpha
| long madness::population::AtomicPopulations::nalpha = 0 |
Referenced by madness::population::atomic_populations(), open(), and print().
◆ nbeta
| long madness::population::AtomicPopulations::nbeta = 0 |
electrons of each spin
Referenced by madness::population::atomic_populations(), open(), print(), and to_json().
◆ nbf
| long madness::population::AtomicPopulations::nbf = 0 |
its number of functions
Referenced by madness::population::atomic_populations(), and print().
◆ scheme
| std::string madness::population::AtomicPopulations::scheme |
mulliken, lowdin or iao
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ spin
| std::vector<double> madness::population::AtomicPopulations::spin |
N_A(alpha) - N_A(beta)
Referenced by madness::population::atomic_populations(), print(), and to_json().
◆ symbols
| std::vector<std::string> madness::population::AtomicPopulations::symbols |
element of each atom
Referenced by madness::population::atomic_populations(), and print().
The documentation for this struct was generated from the following files:
