hirshfeld_types::hirshfeld_type Type Reference

quantities needed for a Hirshfeld based partitioning of real space More...

Data Fields
logical	iterative = .FALSE.
logical	use_bohr = .FALSE.
integer	shape_function_type = -1
integer	ref_charge = -1
integer	radius_type = -1
type(shape_fn), dimension(:), pointer	kind_shape_fn => NULL()
real(kind=dp), dimension(:), pointer	charges => NULL()
type(pw_r3d_rs_type), pointer	fnorm => NULL()

Detailed Description

quantities needed for a Hirshfeld based partitioning of real space

Author

JGH

Definition at line 36 of file hirshfeld_types.F.

Field Documentation

iterative

logical hirshfeld_types::hirshfeld_type::iterative = .FALSE.

Definition at line 37 of file hirshfeld_types.F.

use_bohr

logical hirshfeld_types::hirshfeld_type::use_bohr = .FALSE.

Definition at line 37 of file hirshfeld_types.F.

shape_function_type

integer hirshfeld_types::hirshfeld_type::shape_function_type = -1

Definition at line 39 of file hirshfeld_types.F.

ref_charge

integer hirshfeld_types::hirshfeld_type::ref_charge = -1

Definition at line 40 of file hirshfeld_types.F.

radius_type

integer hirshfeld_types::hirshfeld_type::radius_type = -1

Definition at line 40 of file hirshfeld_types.F.

kind_shape_fn

type(shape_fn), dimension(:), pointer hirshfeld_types::hirshfeld_type::kind_shape_fn => NULL()

Definition at line 42 of file hirshfeld_types.F.

charges

real(kind=dp), dimension(:), pointer hirshfeld_types::hirshfeld_type::charges => NULL()

Definition at line 44 of file hirshfeld_types.F.

fnorm

type(pw_r3d_rs_type), pointer hirshfeld_types::hirshfeld_type::fnorm => NULL()

Definition at line 46 of file hirshfeld_types.F.

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

• hirshfeld_types.F