occ
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Public Attributes | List of all members
occ::xtb::ShellParam Struct Reference

#include <gfn2_parameters.h>

Public Attributes

int n
 
int l
 
int n_prim
 
bool is_valence
 
double self_energy_ev
 
double slater_exponent
 
double kcn_au
 
double shell_poly
 
double ref_occ
 
double shell_hardness_au
 

Member Data Documentation

◆ is_valence

bool occ::xtb::ShellParam::is_valence

◆ kcn_au

double occ::xtb::ShellParam::kcn_au

◆ l

int occ::xtb::ShellParam::l

◆ n

int occ::xtb::ShellParam::n

◆ n_prim

int occ::xtb::ShellParam::n_prim

◆ ref_occ

double occ::xtb::ShellParam::ref_occ

◆ self_energy_ev

double occ::xtb::ShellParam::self_energy_ev

◆ shell_hardness_au

double occ::xtb::ShellParam::shell_hardness_au

◆ shell_poly

double occ::xtb::ShellParam::shell_poly

◆ slater_exponent

double occ::xtb::ShellParam::slater_exponent
The documentation for this struct was generated from the following file: