occ::xtb::ShellTable Struct Reference

#include <gamma.h>

Public Attributes
std::vector< int >	atom
std::vector< int >	elem_shell
Vec	hardness
Vec	self_energy_ev
Vec	kcn
Vec	shell_poly
Vec	ref_occ
IVec	ang_mom
IVec	n_quantum
Vec	third_order

Member Data Documentation

ang_mom

IVec occ::xtb::ShellTable::ang_mom

atom

std::vector<int> occ::xtb::ShellTable::atom

elem_shell

std::vector<int> occ::xtb::ShellTable::elem_shell

hardness

Vec occ::xtb::ShellTable::hardness

kcn

Vec occ::xtb::ShellTable::kcn

n_quantum

IVec occ::xtb::ShellTable::n_quantum

ref_occ

Vec occ::xtb::ShellTable::ref_occ

self_energy_ev

Vec occ::xtb::ShellTable::self_energy_ev

shell_poly

Vec occ::xtb::ShellTable::shell_poly

third_order

Vec occ::xtb::ShellTable::third_order

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/xtb/gamma.h