qs_linres_types::nmr_env_type Type Reference

Data Fields
integer	n_nics = -1
integer, dimension(:), pointer	cs_atom_list => NULL()
integer, dimension(:), pointer	do_calc_cs_atom => NULL()
logical	do_nics = .FALSE.
logical	interpolate_shift = .FALSE.
real(dp)	shift_gapw_radius = 0.0_dp
real(dp)	shift_factor = 0.0_dp
real(dp)	shift_factor_gapw = 0.0_dp
real(dp)	chi_factor = 0.0_dp
real(dp)	chi_si2shiftppm = 0.0_dp
real(dp)	chi_si2ppmcgs = 0.0_dp
real(dp), dimension(:, :), pointer	r_nics => NULL()
real(dp), dimension(:, :, :), pointer	chemical_shift => NULL()
real(dp), dimension(:, :, :), pointer	chemical_shift_loc => NULL()
real(dp), dimension(:, :, :), pointer	chemical_shift_nics_loc => NULL()
real(dp), dimension(:, :, :), pointer	chemical_shift_nics => NULL()

Detailed Description

Definition at line 174 of file qs_linres_types.F.

Field Documentation

n_nics

integer qs_linres_types::nmr_env_type::n_nics = -1

Definition at line 175 of file qs_linres_types.F.

cs_atom_list

integer, dimension(:), pointer qs_linres_types::nmr_env_type::cs_atom_list => NULL()

Definition at line 176 of file qs_linres_types.F.

do_calc_cs_atom

integer, dimension(:), pointer qs_linres_types::nmr_env_type::do_calc_cs_atom => NULL()

Definition at line 177 of file qs_linres_types.F.

do_nics

logical qs_linres_types::nmr_env_type::do_nics = .FALSE.

Definition at line 178 of file qs_linres_types.F.

interpolate_shift

logical qs_linres_types::nmr_env_type::interpolate_shift = .FALSE.

Definition at line 179 of file qs_linres_types.F.

shift_gapw_radius

real(dp) qs_linres_types::nmr_env_type::shift_gapw_radius = 0.0_dp

Definition at line 180 of file qs_linres_types.F.

shift_factor

real(dp) qs_linres_types::nmr_env_type::shift_factor = 0.0_dp

Definition at line 181 of file qs_linres_types.F.

shift_factor_gapw

real(dp) qs_linres_types::nmr_env_type::shift_factor_gapw = 0.0_dp

Definition at line 182 of file qs_linres_types.F.

chi_factor

real(dp) qs_linres_types::nmr_env_type::chi_factor = 0.0_dp

Definition at line 183 of file qs_linres_types.F.

chi_si2shiftppm

real(dp) qs_linres_types::nmr_env_type::chi_si2shiftppm = 0.0_dp

Definition at line 184 of file qs_linres_types.F.

chi_si2ppmcgs

real(dp) qs_linres_types::nmr_env_type::chi_si2ppmcgs = 0.0_dp

Definition at line 185 of file qs_linres_types.F.

r_nics

real(dp), dimension(:, :), pointer qs_linres_types::nmr_env_type::r_nics => NULL()

Definition at line 186 of file qs_linres_types.F.

chemical_shift

real(dp), dimension(:, :, :), pointer qs_linres_types::nmr_env_type::chemical_shift => NULL()

Definition at line 187 of file qs_linres_types.F.

chemical_shift_loc

real(dp), dimension(:, :, :), pointer qs_linres_types::nmr_env_type::chemical_shift_loc => NULL()

Definition at line 188 of file qs_linres_types.F.

chemical_shift_nics_loc

real(dp), dimension(:, :, :), pointer qs_linres_types::nmr_env_type::chemical_shift_nics_loc => NULL()

Definition at line 189 of file qs_linres_types.F.

chemical_shift_nics

real(dp), dimension(:, :, :), pointer qs_linres_types::nmr_env_type::chemical_shift_nics => NULL()

Definition at line 190 of file qs_linres_types.F.

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

• qs_linres_types.F