Data Fields
character(len=default_string_length)	typ

character(len=default_string_length)	aname

character(len=2)	symbol

logical	defined

integer	z

real(kind=dp)	zeff

integer	natorb

integer	lmax

real(kind=dp)	rcut

real(kind=dp)	rcov

real(kind=dp)	electronegativity

real(kind=dp)	kx

real(kind=dp)	eta

real(kind=dp)	xgamma

real(kind=dp)	alpha

real(kind=dp)	zneff

integer	nshell

integer, dimension(5)	nval

integer, dimension(5)	lval

integer, dimension(5)	occupation

real(kind=dp), dimension(5)	kpoly

real(kind=dp), dimension(5)	kappa

real(kind=dp), dimension(5)	hen

real(kind=dp), dimension(5)	zeta

integer, dimension(25)	nao

integer, dimension(25)	lao

real(kind=dp)	chmax

Detailed Description

Definition at line 42 of file xtb_types.F.

Field Documentation

◆ typ

character(len=default_string_length) xtb_types::xtb_atom_type::typ

Definition at line 44 of file xtb_types.F.

◆ aname

character(len=default_string_length) xtb_types::xtb_atom_type::aname

Definition at line 45 of file xtb_types.F.

◆ symbol

character(len=2) xtb_types::xtb_atom_type::symbol

Definition at line 46 of file xtb_types.F.

◆ defined

logical xtb_types::xtb_atom_type::defined

Definition at line 47 of file xtb_types.F.

◆ z

integer xtb_types::xtb_atom_type::z

Definition at line 48 of file xtb_types.F.

◆ zeff

real(kind=dp) xtb_types::xtb_atom_type::zeff

Definition at line 49 of file xtb_types.F.

◆ natorb

integer xtb_types::xtb_atom_type::natorb

Definition at line 50 of file xtb_types.F.

◆ lmax

integer xtb_types::xtb_atom_type::lmax

Definition at line 51 of file xtb_types.F.

◆ rcut

real(kind=dp) xtb_types::xtb_atom_type::rcut

Definition at line 53 of file xtb_types.F.

◆ rcov

real(kind=dp) xtb_types::xtb_atom_type::rcov

Definition at line 54 of file xtb_types.F.

◆ electronegativity

real(kind=dp) xtb_types::xtb_atom_type::electronegativity

Definition at line 55 of file xtb_types.F.

◆ kx

real(kind=dp) xtb_types::xtb_atom_type::kx

Definition at line 57 of file xtb_types.F.

◆ eta

real(kind=dp) xtb_types::xtb_atom_type::eta

Definition at line 59 of file xtb_types.F.

◆ xgamma

real(kind=dp) xtb_types::xtb_atom_type::xgamma

Definition at line 60 of file xtb_types.F.

◆ alpha

real(kind=dp) xtb_types::xtb_atom_type::alpha

Definition at line 61 of file xtb_types.F.

◆ zneff

real(kind=dp) xtb_types::xtb_atom_type::zneff

Definition at line 62 of file xtb_types.F.

◆ nshell

integer xtb_types::xtb_atom_type::nshell

Definition at line 64 of file xtb_types.F.

◆ nval

integer, dimension(5) xtb_types::xtb_atom_type::nval

Definition at line 65 of file xtb_types.F.

◆ lval

integer, dimension(5) xtb_types::xtb_atom_type::lval

Definition at line 66 of file xtb_types.F.

◆ occupation

integer, dimension(5) xtb_types::xtb_atom_type::occupation

Definition at line 67 of file xtb_types.F.

◆ kpoly

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kpoly

Definition at line 68 of file xtb_types.F.

◆ kappa

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kappa

Definition at line 69 of file xtb_types.F.

◆ hen

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::hen

Definition at line 70 of file xtb_types.F.

◆ zeta

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::zeta

Definition at line 71 of file xtb_types.F.

◆ nao

integer, dimension(25) xtb_types::xtb_atom_type::nao

Definition at line 73 of file xtb_types.F.

◆ lao

integer, dimension(25) xtb_types::xtb_atom_type::lao