Data Fields
integer	type

integer	pp_type

integer	nl_type

character(len=default_string_length)	ref_functional

real(kind=dp)	scaling

real(kind=dp)	rc_disp

real(kind=dp)	exp_pre

type(section_vals_type), pointer	dftd_section

logical	verbose

character(len=default_string_length)	parameter_file_name

character(len=default_string_length)	kernel_file_name

integer	max_elem

integer	maxc

real(kind=dp)	k1

real(kind=dp)	k2

real(kind=dp)	k3

real(kind=dp)	alp

real(kind=dp)	s6

real(kind=dp)	s8

real(kind=dp)	sr6

real(kind=dp)	a1

real(kind=dp)	a2

real(kind=dp)	eps_cn

logical	doabc

logical	c9cnst

logical	lrc

logical	srb

real(kind=dp), dimension(4)	srb_params

type(neighbor_list_set_p_type), dimension(:), pointer	sab_vdw

type(neighbor_list_set_p_type), dimension(:), pointer	sab_cn

real(kind=dp), dimension(:, :, :, :, :), pointer	c6ab

integer, dimension(:), pointer	maxci

real(kind=dp), dimension(:, :), pointer	r0ab

real(kind=dp), dimension(:), pointer	rcov

real(kind=dp), dimension(:), pointer	r2r4

real(kind=dp), dimension(:), pointer	cn

type(cn_kind_list), dimension(:), pointer	cnkind

type(cn_atom_list), dimension(:), pointer	cnlist

logical	domol

real(kind=dp)	kgc8

real(kind=dp)	pw_cutoff

real(kind=dp)	b_value

real(kind=dp)	c_value

real(kind=dp)	scale_rvv10

integer	nqs

integer	nr_points

real(kind=dp)	r_max

real(kind=dp)	q_cut

real(kind=dp)	q_min

real(kind=dp)	dk

real(kind=dp), dimension(:), pointer	q_mesh

real(kind=dp), dimension(:, :, :), pointer	kernel

real(kind=dp), dimension(:, :, :), pointer	d2phi_dk2

real(kind=dp), dimension(:, :), pointer	d2y_dx2

integer, dimension(:, :), pointer	d3_exclude_pair

integer	nd3_exclude_pair

Detailed Description

Definition at line 31 of file qs_dispersion_types.F.

Field Documentation

◆ type

integer qs_dispersion_types::qs_dispersion_type::type

Definition at line 32 of file qs_dispersion_types.F.

◆ pp_type

integer qs_dispersion_types::qs_dispersion_type::pp_type

Definition at line 33 of file qs_dispersion_types.F.

◆ nl_type

integer qs_dispersion_types::qs_dispersion_type::nl_type

Definition at line 34 of file qs_dispersion_types.F.

◆ ref_functional

character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::ref_functional

Definition at line 35 of file qs_dispersion_types.F.

◆ scaling

real(kind=dp) qs_dispersion_types::qs_dispersion_type::scaling

Definition at line 36 of file qs_dispersion_types.F.

◆ rc_disp

real(kind=dp) qs_dispersion_types::qs_dispersion_type::rc_disp

Definition at line 37 of file qs_dispersion_types.F.

◆ exp_pre

real(kind=dp) qs_dispersion_types::qs_dispersion_type::exp_pre

Definition at line 38 of file qs_dispersion_types.F.

◆ dftd_section

type(section_vals_type), pointer qs_dispersion_types::qs_dispersion_type::dftd_section

Definition at line 39 of file qs_dispersion_types.F.

◆ verbose

logical qs_dispersion_types::qs_dispersion_type::verbose

Definition at line 40 of file qs_dispersion_types.F.

◆ parameter_file_name

character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::parameter_file_name

Definition at line 41 of file qs_dispersion_types.F.

◆ kernel_file_name

character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::kernel_file_name

Definition at line 42 of file qs_dispersion_types.F.

◆ max_elem

integer qs_dispersion_types::qs_dispersion_type::max_elem

Definition at line 44 of file qs_dispersion_types.F.

◆ maxc

integer qs_dispersion_types::qs_dispersion_type::maxc

Definition at line 45 of file qs_dispersion_types.F.

◆ k1

real(kind=dp) qs_dispersion_types::qs_dispersion_type::k1

Definition at line 46 of file qs_dispersion_types.F.

◆ k2

real(kind=dp) qs_dispersion_types::qs_dispersion_type::k2

Definition at line 46 of file qs_dispersion_types.F.

◆ k3

real(kind=dp) qs_dispersion_types::qs_dispersion_type::k3

Definition at line 46 of file qs_dispersion_types.F.

◆ alp

real(kind=dp) qs_dispersion_types::qs_dispersion_type::alp

Definition at line 47 of file qs_dispersion_types.F.

◆ s6

real(kind=dp) qs_dispersion_types::qs_dispersion_type::s6

Definition at line 48 of file qs_dispersion_types.F.

◆ s8

real(kind=dp) qs_dispersion_types::qs_dispersion_type::s8

Definition at line 48 of file qs_dispersion_types.F.

◆ sr6

real(kind=dp) qs_dispersion_types::qs_dispersion_type::sr6

Definition at line 48 of file qs_dispersion_types.F.

◆ a1

real(kind=dp) qs_dispersion_types::qs_dispersion_type::a1

Definition at line 49 of file qs_dispersion_types.F.

◆ a2

real(kind=dp) qs_dispersion_types::qs_dispersion_type::a2

Definition at line 49 of file qs_dispersion_types.F.

◆ eps_cn

real(kind=dp) qs_dispersion_types::qs_dispersion_type::eps_cn

Definition at line 50 of file qs_dispersion_types.F.

◆ doabc

logical qs_dispersion_types::qs_dispersion_type::doabc

Definition at line 51 of file qs_dispersion_types.F.

◆ c9cnst

logical qs_dispersion_types::qs_dispersion_type::c9cnst

Definition at line 52 of file qs_dispersion_types.F.

◆ lrc

logical qs_dispersion_types::qs_dispersion_type::lrc

Definition at line 53 of file qs_dispersion_types.F.

◆ srb

logical qs_dispersion_types::qs_dispersion_type::srb

Definition at line 54 of file qs_dispersion_types.F.

◆ srb_params

real(kind=dp), dimension(4) qs_dispersion_types::qs_dispersion_type::srb_params

Definition at line 55 of file qs_dispersion_types.F.

◆ sab_vdw

type(neighbor_list_set_p_type), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::sab_vdw

Definition at line 56 of file qs_dispersion_types.F.

◆ sab_cn

type(neighbor_list_set_p_type), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::sab_cn

Definition at line 56 of file qs_dispersion_types.F.

◆ c6ab

real(kind=dp), dimension(:, :, :, :, :), pointer qs_dispersion_types::qs_dispersion_type::c6ab

Definition at line 58 of file qs_dispersion_types.F.

◆ maxci

integer, dimension(:), pointer qs_dispersion_types::qs_dispersion_type::maxci

Definition at line 60 of file qs_dispersion_types.F.

◆ r0ab

real(kind=dp), dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::r0ab

Definition at line 61 of file qs_dispersion_types.F.

◆ rcov

real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::rcov

Definition at line 62 of file qs_dispersion_types.F.

◆ r2r4

real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::r2r4

Definition at line 63 of file qs_dispersion_types.F.

◆ cn

real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cn

Definition at line 64 of file qs_dispersion_types.F.

◆ cnkind

type(cn_kind_list), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cnkind

Definition at line 65 of file qs_dispersion_types.F.

◆ cnlist

type(cn_atom_list), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cnlist

Definition at line 67 of file qs_dispersion_types.F.

◆ domol

logical qs_dispersion_types::qs_dispersion_type::domol

Definition at line 70 of file qs_dispersion_types.F.

◆ kgc8

real(kind=dp) qs_dispersion_types::qs_dispersion_type::kgc8

Definition at line 71 of file qs_dispersion_types.F.

◆ pw_cutoff

real(kind=dp) qs_dispersion_types::qs_dispersion_type::pw_cutoff

Definition at line 73 of file qs_dispersion_types.F.

◆ b_value

real(kind=dp) qs_dispersion_types::qs_dispersion_type::b_value

Definition at line 74 of file qs_dispersion_types.F.

◆ c_value

real(kind=dp) qs_dispersion_types::qs_dispersion_type::c_value

Definition at line 74 of file qs_dispersion_types.F.

◆ scale_rvv10

real(kind=dp) qs_dispersion_types::qs_dispersion_type::scale_rvv10

Definition at line 74 of file qs_dispersion_types.F.

◆ nqs

integer qs_dispersion_types::qs_dispersion_type::nqs

Definition at line 75 of file qs_dispersion_types.F.

◆ nr_points

integer qs_dispersion_types::qs_dispersion_type::nr_points

Definition at line 75 of file qs_dispersion_types.F.

◆ r_max

real(kind=dp) qs_dispersion_types::qs_dispersion_type::r_max

Definition at line 79 of file qs_dispersion_types.F.

◆ q_cut

real(kind=dp) qs_dispersion_types::qs_dispersion_type::q_cut

Definition at line 79 of file qs_dispersion_types.F.

◆ q_min

real(kind=dp) qs_dispersion_types::qs_dispersion_type::q_min

Definition at line 79 of file qs_dispersion_types.F.

◆ dk

real(kind=dp) qs_dispersion_types::qs_dispersion_type::dk

Definition at line 79 of file qs_dispersion_types.F.

◆ q_mesh

real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::q_mesh

Definition at line 85 of file qs_dispersion_types.F.

◆ kernel

real(kind=dp), dimension(:, :, :), pointer qs_dispersion_types::qs_dispersion_type::kernel

Definition at line 86 of file qs_dispersion_types.F.

◆ d2phi_dk2

real(kind=dp), dimension(:, :, :), pointer qs_dispersion_types::qs_dispersion_type::d2phi_dk2

Definition at line 90 of file qs_dispersion_types.F.

◆ d2y_dx2

real(kind=dp), dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::d2y_dx2

Definition at line 94 of file qs_dispersion_types.F.

◆ d3_exclude_pair

integer, dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::d3_exclude_pair

Definition at line 95 of file qs_dispersion_types.F.

◆ nd3_exclude_pair

integer qs_dispersion_types::qs_dispersion_type::nd3_exclude_pair

Definition at line 96 of file qs_dispersion_types.F.

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

qs_dispersion_types.F

Data Fields

Detailed Description

Field Documentation

◆ type

◆ pp_type

◆ nl_type

◆ ref_functional

◆ scaling

◆ rc_disp

◆ exp_pre

◆ dftd_section

◆ verbose

◆ parameter_file_name

◆ kernel_file_name

◆ max_elem

◆ maxc

◆ k1

◆ k2

◆ k3

◆ alp

◆ s6

◆ s8

◆ sr6

◆ a1

◆ a2

◆ eps_cn

◆ doabc

◆ c9cnst

◆ lrc

◆ srb

◆ srb_params

◆ sab_vdw

◆ sab_cn

◆ c6ab

◆ maxci

◆ r0ab

◆ rcov

◆ r2r4

◆ cn

◆ cnkind

◆ cnlist

◆ domol

◆ kgc8

◆ pw_cutoff

◆ b_value

◆ c_value

◆ scale_rvv10

◆ nqs

◆ nr_points

◆ r_max

◆ q_cut

◆ q_min

◆ dk

◆ q_mesh

◆ kernel

◆ d2phi_dk2

◆ d2y_dx2

◆ d3_exclude_pair

◆ nd3_exclude_pair