Documentation for module qs_dispersion_types

Definition of disperson types for DFT calculations

source: qs_dispersion_types.F
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public Types:

qs_atom_dispersion_type
...
qs_dispersion_type
...

public Subroutines/Functions:

...

Parameters:

INTEGER
:: dftd2_pp = 1
INTEGER
:: dftd3_pp = 2

public Types:

TYPE :: qs_atom_dispersion_type

...


INTEGER
:: type ...
LOGICAL
:: defined ...
REAL(dp)
:: vdw_radii ...
REAL(dp)
:: c6 ...

TYPE :: qs_dispersion_type

...


INTEGER
:: type ...
INTEGER
:: pp_type ...
INTEGER
:: nl_type ...
:: ref_functional ...
REAL(dp)
:: scaling ...
REAL(dp)
:: rc_disp ...
REAL(dp)
:: exp_pre ...
POINTER :: dftd_section ...
LOGICAL
:: verbose ...
:: parameter_file_name ...
:: kernel_file_name ...
INTEGER
:: max_elem ...
INTEGER
:: maxc ...
REAL(dp)
:: k1 ...
REAL(dp)
:: k2 ...
REAL(dp)
:: k3 ...
REAL(dp)
:: alp ...
REAL(dp)
:: s6 ...
REAL(dp)
:: s8 ...
REAL(dp)
:: sr6 ...
REAL(dp)
:: a1 ...
REAL(dp)
:: a2 ...
REAL(dp)
:: eps_cn ...
LOGICAL
:: doabc ...
LOGICAL
:: c9cnst ...
LOGICAL
:: lrc ...
LOGICAL
:: srb ...
DIMENSION(:), POINTER :: sab_vdw ...
DIMENSION(:), POINTER :: sab_cn ...
REAL(dp),
DIMENSION(:,:,:,:,:), POINTER :: c6ab ...
INTEGER,
DIMENSION(:), POINTER :: maxci ...
REAL(dp),
DIMENSION(:,:), POINTER :: r0ab ...
REAL(dp),
DIMENSION(:), POINTER :: rcov ...
REAL(dp),
DIMENSION(:), POINTER :: r2r4 ...
REAL(dp),
DIMENSION(:), POINTER :: cn ...
DIMENSION(:), POINTER :: cnkind ...
DIMENSION(:), POINTER :: cnlist ...
LOGICAL
:: domol ...
REAL(dp)
:: kgc8 ...
REAL(dp)
:: pw_cutoff ...
REAL(dp)
:: b_value ...
REAL(dp)
:: c_value ...
INTEGER
:: nqs ...
INTEGER
:: nr_points ...
REAL(dp)
:: r_max ...
REAL(dp)
:: q_cut ...
REAL(dp)
:: q_min ...
REAL(dp)
:: dk ...
REAL(dp),
DIMENSION(:), POINTER :: q_mesh ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: kernel ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: d2phi_dk2 ...
REAL(dp),
DIMENSION(:,:), POINTER :: d2y_dx2 ...

SUBROUTINEqs_dispersion_release(dispersion_env)

...

Arguments:
POINTER
:: dispersion_env ...

private Parameters/Types:

private Types:

TYPE :: cn_atom_list

...


REAL(dp)
:: cnum ...
INTEGER
:: natom ...
INTEGER,
DIMENSION(:), POINTER :: atom ...

TYPE :: cn_kind_list

...


REAL(dp)
:: cnum ...
INTEGER
:: kind ...