(git:c5411e0)
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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 |
Definition at line 31 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::type |
Definition at line 32 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::pp_type |
Definition at line 33 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::nl_type |
Definition at line 34 of file qs_dispersion_types.F.
character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::ref_functional |
Definition at line 35 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::scaling |
Definition at line 36 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::rc_disp |
Definition at line 37 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::exp_pre |
Definition at line 38 of file qs_dispersion_types.F.
type(section_vals_type), pointer qs_dispersion_types::qs_dispersion_type::dftd_section |
Definition at line 39 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::verbose |
Definition at line 40 of file qs_dispersion_types.F.
character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::parameter_file_name |
Definition at line 41 of file qs_dispersion_types.F.
character(len=default_string_length) qs_dispersion_types::qs_dispersion_type::kernel_file_name |
Definition at line 42 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::max_elem |
Definition at line 44 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::maxc |
Definition at line 45 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::k1 |
Definition at line 46 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::k2 |
Definition at line 46 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::k3 |
Definition at line 46 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::alp |
Definition at line 47 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::s6 |
Definition at line 48 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::s8 |
Definition at line 48 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::sr6 |
Definition at line 48 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::a1 |
Definition at line 49 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::a2 |
Definition at line 49 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::eps_cn |
Definition at line 50 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::doabc |
Definition at line 51 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::c9cnst |
Definition at line 52 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::lrc |
Definition at line 53 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::srb |
Definition at line 54 of file qs_dispersion_types.F.
real(kind=dp), dimension(4) qs_dispersion_types::qs_dispersion_type::srb_params |
Definition at line 55 of file qs_dispersion_types.F.
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.
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.
real(kind=dp), dimension(:, :, :, :, :), pointer qs_dispersion_types::qs_dispersion_type::c6ab |
Definition at line 58 of file qs_dispersion_types.F.
integer, dimension(:), pointer qs_dispersion_types::qs_dispersion_type::maxci |
Definition at line 60 of file qs_dispersion_types.F.
real(kind=dp), dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::r0ab |
Definition at line 61 of file qs_dispersion_types.F.
real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::rcov |
Definition at line 62 of file qs_dispersion_types.F.
real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::r2r4 |
Definition at line 63 of file qs_dispersion_types.F.
real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cn |
Definition at line 64 of file qs_dispersion_types.F.
type(cn_kind_list), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cnkind |
Definition at line 65 of file qs_dispersion_types.F.
type(cn_atom_list), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::cnlist |
Definition at line 67 of file qs_dispersion_types.F.
logical qs_dispersion_types::qs_dispersion_type::domol |
Definition at line 70 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::kgc8 |
Definition at line 71 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::pw_cutoff |
Definition at line 73 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::b_value |
Definition at line 74 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::c_value |
Definition at line 74 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::scale_rvv10 |
Definition at line 74 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::nqs |
Definition at line 75 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::nr_points |
Definition at line 75 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::r_max |
Definition at line 79 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::q_cut |
Definition at line 79 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::q_min |
Definition at line 79 of file qs_dispersion_types.F.
real(kind=dp) qs_dispersion_types::qs_dispersion_type::dk |
Definition at line 79 of file qs_dispersion_types.F.
real(kind=dp), dimension(:), pointer qs_dispersion_types::qs_dispersion_type::q_mesh |
Definition at line 85 of file qs_dispersion_types.F.
real(kind=dp), dimension(:, :, :), pointer qs_dispersion_types::qs_dispersion_type::kernel |
Definition at line 86 of file qs_dispersion_types.F.
real(kind=dp), dimension(:, :, :), pointer qs_dispersion_types::qs_dispersion_type::d2phi_dk2 |
Definition at line 90 of file qs_dispersion_types.F.
real(kind=dp), dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::d2y_dx2 |
Definition at line 94 of file qs_dispersion_types.F.
integer, dimension(:, :), pointer qs_dispersion_types::qs_dispersion_type::d3_exclude_pair |
Definition at line 95 of file qs_dispersion_types.F.
integer qs_dispersion_types::qs_dispersion_type::nd3_exclude_pair |
Definition at line 96 of file qs_dispersion_types.F.