qs_cdft_types::becke_constraint_type Type Reference

Data Fields
integer	cavity_shape
integer	cutoff_type
integer, dimension(2)	confine_bounds
logical	in_memory
logical	adjust
logical	cavity_confine
logical	should_skip
logical	print_cavity
logical	use_bohr
real(kind=dp)	rglobal
real(kind=dp)	rcavity
real(kind=dp)	eps_cavity
real(kind=dp), dimension(:), pointer	cutoffs
real(kind=dp), dimension(:), pointer	cutoffs_tmp
real(kind=dp), dimension(:), pointer	radii_tmp
real(kind=dp), dimension(:), pointer	radii
real(kind=dp), dimension(:, :), pointer	aij
real(kind=dp), dimension(:, :, :), pointer	cavity_mat
type(becke_vector_buffer)	vector_buffer
type(hirshfeld_type), pointer	cavity_env
type(pw_r3d_rs_type)	cavity

Detailed Description

Definition at line 76 of file qs_cdft_types.F.

Field Documentation

cavity_shape

integer qs_cdft_types::becke_constraint_type::cavity_shape

Definition at line 77 of file qs_cdft_types.F.

cutoff_type

integer qs_cdft_types::becke_constraint_type::cutoff_type

Definition at line 77 of file qs_cdft_types.F.

confine_bounds

integer, dimension(2) qs_cdft_types::becke_constraint_type::confine_bounds

Definition at line 77 of file qs_cdft_types.F.

in_memory

logical qs_cdft_types::becke_constraint_type::in_memory

Definition at line 79 of file qs_cdft_types.F.

adjust

logical qs_cdft_types::becke_constraint_type::adjust

Definition at line 79 of file qs_cdft_types.F.

cavity_confine

logical qs_cdft_types::becke_constraint_type::cavity_confine

Definition at line 79 of file qs_cdft_types.F.

should_skip

logical qs_cdft_types::becke_constraint_type::should_skip

Definition at line 79 of file qs_cdft_types.F.

print_cavity

logical qs_cdft_types::becke_constraint_type::print_cavity

Definition at line 79 of file qs_cdft_types.F.

use_bohr

logical qs_cdft_types::becke_constraint_type::use_bohr

Definition at line 79 of file qs_cdft_types.F.

rglobal

real(kind=dp) qs_cdft_types::becke_constraint_type::rglobal

Definition at line 83 of file qs_cdft_types.F.

rcavity

real(kind=dp) qs_cdft_types::becke_constraint_type::rcavity

Definition at line 83 of file qs_cdft_types.F.

eps_cavity

real(kind=dp) qs_cdft_types::becke_constraint_type::eps_cavity

Definition at line 83 of file qs_cdft_types.F.

cutoffs

real(kind=dp), dimension(:), pointer qs_cdft_types::becke_constraint_type::cutoffs

Definition at line 85 of file qs_cdft_types.F.

cutoffs_tmp

real(kind=dp), dimension(:), pointer qs_cdft_types::becke_constraint_type::cutoffs_tmp

Definition at line 85 of file qs_cdft_types.F.

radii_tmp

real(kind=dp), dimension(:), pointer qs_cdft_types::becke_constraint_type::radii_tmp

Definition at line 85 of file qs_cdft_types.F.

radii

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

Definition at line 85 of file qs_cdft_types.F.

aij

real(kind=dp), dimension(:, :), pointer qs_cdft_types::becke_constraint_type::aij

Definition at line 87 of file qs_cdft_types.F.

cavity_mat

real(kind=dp), dimension(:, :, :), pointer qs_cdft_types::becke_constraint_type::cavity_mat

Definition at line 89 of file qs_cdft_types.F.

vector_buffer

type(becke_vector_buffer) qs_cdft_types::becke_constraint_type::vector_buffer

Definition at line 91 of file qs_cdft_types.F.

cavity_env

type(hirshfeld_type), pointer qs_cdft_types::becke_constraint_type::cavity_env

Definition at line 92 of file qs_cdft_types.F.

cavity

type(pw_r3d_rs_type) qs_cdft_types::becke_constraint_type::cavity

Definition at line 93 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