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Data Fields
cp_control_types::xtb_control_type Type Reference

Data Fields

logical do_ewald = .FALSE.
 
integer sto_ng = 0
 
integer h_sto_ng = 0
 
character(len=default_path_length) parameter_file_path = ""
 
character(len=default_path_length) parameter_file_name = ""
 
character(len=default_path_length) dispersion_parameter_file = ""
 
real(kind=dp) epscn = 0.0_dp
 
real(kind=dp) rcdisp = 0.0_dp
 
real(kind=dp) s6 = 0.0_dp
 
real(kind=dp) s8 = 0.0_dp
 
real(kind=dp) a1 = 0.0_dp
 
real(kind=dp) a2 = 0.0_dp
 
real(kind=dp) ks = 0.0_dp
 
real(kind=dp) kp = 0.0_dp
 
real(kind=dp) kd = 0.0_dp
 
real(kind=dp) ksp = 0.0_dp
 
real(kind=dp) k2sh = 0.0_dp
 
real(kind=dp) kg = 0.0_dp
 
real(kind=dp) kf = 0.0_dp
 
real(kind=dp) kcns = 0.0_dp
 
real(kind=dp) kcnp = 0.0_dp
 
real(kind=dp) kcnd = 0.0_dp
 
real(kind=dp) ken = 0.0_dp
 
real(kind=dp) kxr = 0.0_dp
 
real(kind=dp) kx2 = 0.0_dp
 
logical xb_interaction = .FALSE.
 
logical do_nonbonded = .FALSE.
 
logical coulomb_interaction = .FALSE.
 
logical coulomb_lr = .FALSE.
 
logical tb3_interaction = .FALSE.
 
logical check_atomic_charges = .FALSE.
 
logical old_coulomb_damping = .FALSE.
 
real(kind=dp) xb_radius = 0.0_dp
 
real(kind=dp) coulomb_sr_cut = 0.0_dp
 
real(kind=dp) coulomb_sr_eps = 0.0_dp
 
character(len=default_string_length), dimension(:, :), pointer kab_param => NULL()
 
integer, dimension(:, :), pointer kab_types => NULL()
 
integer kab_nval = 0
 
real, dimension(:), pointer kab_vals => NULL()
 
type(pair_potential_p_type), pointer nonbonded => NULL()
 

Detailed Description

Definition at line 127 of file cp_control_types.F.

Field Documentation

◆ do_ewald

logical cp_control_types::xtb_control_type::do_ewald = .FALSE.

Definition at line 129 of file cp_control_types.F.

◆ sto_ng

integer cp_control_types::xtb_control_type::sto_ng = 0

Definition at line 131 of file cp_control_types.F.

◆ h_sto_ng

integer cp_control_types::xtb_control_type::h_sto_ng = 0

Definition at line 132 of file cp_control_types.F.

◆ parameter_file_path

character(len=default_path_length) cp_control_types::xtb_control_type::parameter_file_path = ""

Definition at line 134 of file cp_control_types.F.

◆ parameter_file_name

character(len=default_path_length) cp_control_types::xtb_control_type::parameter_file_name = ""

Definition at line 135 of file cp_control_types.F.

◆ dispersion_parameter_file

character(len=default_path_length) cp_control_types::xtb_control_type::dispersion_parameter_file = ""

Definition at line 137 of file cp_control_types.F.

◆ epscn

real(kind=dp) cp_control_types::xtb_control_type::epscn = 0.0_dp

Definition at line 138 of file cp_control_types.F.

◆ rcdisp

real(kind=dp) cp_control_types::xtb_control_type::rcdisp = 0.0_dp

Definition at line 139 of file cp_control_types.F.

◆ s6

real(kind=dp) cp_control_types::xtb_control_type::s6 = 0.0_dp

Definition at line 140 of file cp_control_types.F.

◆ s8

real(kind=dp) cp_control_types::xtb_control_type::s8 = 0.0_dp

Definition at line 140 of file cp_control_types.F.

◆ a1

real(kind=dp) cp_control_types::xtb_control_type::a1 = 0.0_dp

Definition at line 141 of file cp_control_types.F.

◆ a2

real(kind=dp) cp_control_types::xtb_control_type::a2 = 0.0_dp

Definition at line 141 of file cp_control_types.F.

◆ ks

real(kind=dp) cp_control_types::xtb_control_type::ks = 0.0_dp

Definition at line 143 of file cp_control_types.F.

◆ kp

real(kind=dp) cp_control_types::xtb_control_type::kp = 0.0_dp

Definition at line 143 of file cp_control_types.F.

◆ kd

real(kind=dp) cp_control_types::xtb_control_type::kd = 0.0_dp

Definition at line 143 of file cp_control_types.F.

◆ ksp

real(kind=dp) cp_control_types::xtb_control_type::ksp = 0.0_dp

Definition at line 143 of file cp_control_types.F.

◆ k2sh

real(kind=dp) cp_control_types::xtb_control_type::k2sh = 0.0_dp

Definition at line 143 of file cp_control_types.F.

◆ kg

real(kind=dp) cp_control_types::xtb_control_type::kg = 0.0_dp

Definition at line 144 of file cp_control_types.F.

◆ kf

real(kind=dp) cp_control_types::xtb_control_type::kf = 0.0_dp

Definition at line 144 of file cp_control_types.F.

◆ kcns

real(kind=dp) cp_control_types::xtb_control_type::kcns = 0.0_dp

Definition at line 145 of file cp_control_types.F.

◆ kcnp

real(kind=dp) cp_control_types::xtb_control_type::kcnp = 0.0_dp

Definition at line 145 of file cp_control_types.F.

◆ kcnd

real(kind=dp) cp_control_types::xtb_control_type::kcnd = 0.0_dp

Definition at line 145 of file cp_control_types.F.

◆ ken

real(kind=dp) cp_control_types::xtb_control_type::ken = 0.0_dp

Definition at line 146 of file cp_control_types.F.

◆ kxr

real(kind=dp) cp_control_types::xtb_control_type::kxr = 0.0_dp

Definition at line 147 of file cp_control_types.F.

◆ kx2

real(kind=dp) cp_control_types::xtb_control_type::kx2 = 0.0_dp

Definition at line 147 of file cp_control_types.F.

◆ xb_interaction

logical cp_control_types::xtb_control_type::xb_interaction = .FALSE.

Definition at line 149 of file cp_control_types.F.

◆ do_nonbonded

logical cp_control_types::xtb_control_type::do_nonbonded = .FALSE.

Definition at line 150 of file cp_control_types.F.

◆ coulomb_interaction

logical cp_control_types::xtb_control_type::coulomb_interaction = .FALSE.

Definition at line 151 of file cp_control_types.F.

◆ coulomb_lr

logical cp_control_types::xtb_control_type::coulomb_lr = .FALSE.

Definition at line 152 of file cp_control_types.F.

◆ tb3_interaction

logical cp_control_types::xtb_control_type::tb3_interaction = .FALSE.

Definition at line 153 of file cp_control_types.F.

◆ check_atomic_charges

logical cp_control_types::xtb_control_type::check_atomic_charges = .FALSE.

Definition at line 154 of file cp_control_types.F.

◆ old_coulomb_damping

logical cp_control_types::xtb_control_type::old_coulomb_damping = .FALSE.

Definition at line 155 of file cp_control_types.F.

◆ xb_radius

real(kind=dp) cp_control_types::xtb_control_type::xb_radius = 0.0_dp

Definition at line 157 of file cp_control_types.F.

◆ coulomb_sr_cut

real(kind=dp) cp_control_types::xtb_control_type::coulomb_sr_cut = 0.0_dp

Definition at line 158 of file cp_control_types.F.

◆ coulomb_sr_eps

real(kind=dp) cp_control_types::xtb_control_type::coulomb_sr_eps = 0.0_dp

Definition at line 159 of file cp_control_types.F.

◆ kab_param

character(len=default_string_length), dimension(:, :), pointer cp_control_types::xtb_control_type::kab_param => NULL()

Definition at line 161 of file cp_control_types.F.

◆ kab_types

integer, dimension(:, :), pointer cp_control_types::xtb_control_type::kab_types => NULL()

Definition at line 163 of file cp_control_types.F.

◆ kab_nval

integer cp_control_types::xtb_control_type::kab_nval = 0

Definition at line 164 of file cp_control_types.F.

◆ kab_vals

real, dimension(:), pointer cp_control_types::xtb_control_type::kab_vals => NULL()

Definition at line 165 of file cp_control_types.F.

◆ nonbonded

type(pair_potential_p_type), pointer cp_control_types::xtb_control_type::nonbonded => NULL()

Definition at line 167 of file cp_control_types.F.

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