qs_cdft_types::hirshfeld_constraint_type Type Reference

Data Fields
integer	gaussian_shape
integer	shape_function
integer	atoms_memory
logical	use_bohr
logical	print_density
logical	use_atomic_cutoff
real(kind=dp)	radius
real(kind=dp)	eps_cutoff
real(kind=dp)	atomic_cutoff
real(kind=dp), dimension(:), pointer	radii
type(hirshfeld_type), pointer	hirshfeld_env

Detailed Description

Parameters

gaussian_shape	the type of Gaussian to use (shape_function Gaussian)
radii	list of Gaussian radii for different atomic kinds
radius	Gaussian radius parameter
shape_function	the constraint type: atomic density or single Gaussian
use_bohr	determines whether to use angstrom or bohr units for the radii of Gaussians
use_atomic_cutoff	Logical to control use of ATOMIC_CUTOFF
atomic_cutoff	Numerical cutoff for calculation of Hirshfeld densities
atoms_memory	Number of atomic gradients to store in memory
eps_cutoff	Numerical cutoff for calculation of weight function
print_density	Logical to control printing of Hirshfeld densities to .cube file
hirshfeld_env	auxiliary type storing information about the Gaussians

Definition at line 110 of file qs_cdft_types.F.

Field Documentation

gaussian_shape

integer qs_cdft_types::hirshfeld_constraint_type::gaussian_shape

Definition at line 111 of file qs_cdft_types.F.

shape_function

integer qs_cdft_types::hirshfeld_constraint_type::shape_function

Definition at line 111 of file qs_cdft_types.F.

atoms_memory

integer qs_cdft_types::hirshfeld_constraint_type::atoms_memory

Definition at line 111 of file qs_cdft_types.F.

use_bohr

logical qs_cdft_types::hirshfeld_constraint_type::use_bohr

Definition at line 112 of file qs_cdft_types.F.

print_density

logical qs_cdft_types::hirshfeld_constraint_type::print_density

Definition at line 112 of file qs_cdft_types.F.

use_atomic_cutoff

logical qs_cdft_types::hirshfeld_constraint_type::use_atomic_cutoff

Definition at line 112 of file qs_cdft_types.F.

radius

real(kind=dp) qs_cdft_types::hirshfeld_constraint_type::radius

Definition at line 113 of file qs_cdft_types.F.

eps_cutoff

real(kind=dp) qs_cdft_types::hirshfeld_constraint_type::eps_cutoff

Definition at line 113 of file qs_cdft_types.F.

atomic_cutoff

real(kind=dp) qs_cdft_types::hirshfeld_constraint_type::atomic_cutoff

Definition at line 113 of file qs_cdft_types.F.

radii

real(kind=dp), dimension(:), pointer qs_cdft_types::hirshfeld_constraint_type::radii

Definition at line 114 of file qs_cdft_types.F.

hirshfeld_env

type(hirshfeld_type), pointer qs_cdft_types::hirshfeld_constraint_type::hirshfeld_env

Definition at line 115 of file qs_cdft_types.F.

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

• qs_cdft_types.F