Data Fields
character(len=default_string_length)	typ = ""

character(len=default_string_length)	aname = ""

character(len=2)	symbol = ""

logical	defined = .FALSE.

integer	z = -1

real(kind=dp)	zeff = -1.0_dp

integer	natorb = -1

integer	lmax = -1

real(kind=dp)	rcut = -1.0_dp

real(kind=dp)	rcov = -1.0_dp

real(kind=dp)	electronegativity = -1.0_dp

real(kind=dp)	kx = -1.0_dp

real(kind=dp)	eta = -1.0_dp

real(kind=dp)	xgamma = -1.0_dp

real(kind=dp)	alpha = -1.0_dp

real(kind=dp)	zneff = -1.0_dp

integer	nshell = -1

integer, dimension(5)	nval = -1

integer, dimension(5)	lval = -1

integer, dimension(5)	occupation = -1

real(kind=dp), dimension(5)	kpoly = -1.0_dp

real(kind=dp), dimension(5)	kappa = -1.0_dp

real(kind=dp), dimension(5)	hen = -1.0_dp

real(kind=dp), dimension(5)	zeta = -1.0_dp

real(kind=dp)	en = -1.0_dp

real(kind=dp)	kqat2 = -1.0_dp

real(kind=dp), dimension(5)	kq = -1.0_dp

real(kind=dp), dimension(5)	kcn = -1.0_dp

real(kind=dp)	xi = -1.0_dp

real(kind=dp)	kappa0 = -1.0_dp

real(kind=dp)	alpg = -1.0_dp

integer, dimension(25)	nao = -1

integer, dimension(25)	lao = -1

real(kind=dp)	chmax = -1.0_dp

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 = .FALSE.

Definition at line 47 of file xtb_types.F.

◆ z

integer xtb_types::xtb_atom_type::z = -1

Definition at line 48 of file xtb_types.F.

◆ zeff

real(kind=dp) xtb_types::xtb_atom_type::zeff = -1.0_dp

Definition at line 49 of file xtb_types.F.

◆ natorb

integer xtb_types::xtb_atom_type::natorb = -1

Definition at line 50 of file xtb_types.F.

◆ lmax

integer xtb_types::xtb_atom_type::lmax = -1

Definition at line 51 of file xtb_types.F.

◆ rcut

real(kind=dp) xtb_types::xtb_atom_type::rcut = -1.0_dp

Definition at line 53 of file xtb_types.F.

◆ rcov

real(kind=dp) xtb_types::xtb_atom_type::rcov = -1.0_dp

Definition at line 54 of file xtb_types.F.

◆ electronegativity

real(kind=dp) xtb_types::xtb_atom_type::electronegativity = -1.0_dp

Definition at line 55 of file xtb_types.F.

◆ kx

real(kind=dp) xtb_types::xtb_atom_type::kx = -1.0_dp

Definition at line 57 of file xtb_types.F.

◆ eta

real(kind=dp) xtb_types::xtb_atom_type::eta = -1.0_dp

Definition at line 59 of file xtb_types.F.

◆ xgamma

real(kind=dp) xtb_types::xtb_atom_type::xgamma = -1.0_dp

Definition at line 60 of file xtb_types.F.

◆ alpha

real(kind=dp) xtb_types::xtb_atom_type::alpha = -1.0_dp

Definition at line 61 of file xtb_types.F.

◆ zneff

real(kind=dp) xtb_types::xtb_atom_type::zneff = -1.0_dp

Definition at line 62 of file xtb_types.F.

◆ nshell

integer xtb_types::xtb_atom_type::nshell = -1

Definition at line 64 of file xtb_types.F.

◆ nval

integer, dimension(5) xtb_types::xtb_atom_type::nval = -1

Definition at line 65 of file xtb_types.F.

◆ lval

integer, dimension(5) xtb_types::xtb_atom_type::lval = -1

Definition at line 66 of file xtb_types.F.

◆ occupation

integer, dimension(5) xtb_types::xtb_atom_type::occupation = -1

Definition at line 67 of file xtb_types.F.

◆ kpoly

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kpoly = -1.0_dp

Definition at line 68 of file xtb_types.F.

◆ kappa

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kappa = -1.0_dp

Definition at line 69 of file xtb_types.F.

◆ hen

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::hen = -1.0_dp

Definition at line 70 of file xtb_types.F.

◆ zeta

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::zeta = -1.0_dp

Definition at line 71 of file xtb_types.F.

◆ en

real(kind=dp) xtb_types::xtb_atom_type::en = -1.0_dp

Definition at line 73 of file xtb_types.F.

◆ kqat2

real(kind=dp) xtb_types::xtb_atom_type::kqat2 = -1.0_dp

Definition at line 74 of file xtb_types.F.

◆ kq

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kq = -1.0_dp

Definition at line 75 of file xtb_types.F.

◆ kcn

real(kind=dp), dimension(5) xtb_types::xtb_atom_type::kcn = -1.0_dp

Definition at line 76 of file xtb_types.F.

◆ xi

real(kind=dp) xtb_types::xtb_atom_type::xi = -1.0_dp

Definition at line 78 of file xtb_types.F.

◆ kappa0

real(kind=dp) xtb_types::xtb_atom_type::kappa0 = -1.0_dp

Definition at line 79 of file xtb_types.F.

◆ alpg

real(kind=dp) xtb_types::xtb_atom_type::alpg = -1.0_dp

Definition at line 80 of file xtb_types.F.

◆ nao

integer, dimension(25) xtb_types::xtb_atom_type::nao = -1

Definition at line 82 of file xtb_types.F.

◆ lao

integer, dimension(25) xtb_types::xtb_atom_type::lao = -1