xc_options_t Derived Type

type, public :: xc_options_t

@brief Interface structure to set up XC engine options


Inherits

type~~xc_options_t~~InheritsGraph type~xc_options_t xc_options_t type~dft_grid_t dft_grid_t type~xc_options_t->type~dft_grid_t molGrid type~functional_t functional_t type~xc_options_t->type~functional_t functional type~sorted_grid_t sorted_grid_t type~dft_grid_t->type~sorted_grid_t spherical_grids xc_f03_func_info_t xc_f03_func_info_t type~functional_t->xc_f03_func_info_t functionals_info xc_f03_func_t xc_f03_func_t type~functional_t->xc_f03_func_t functionals_list type~list_grid_3d_t list_grid_3d_t type~sorted_grid_t->type~list_grid_3d_t type~grid_3d_pt grid_3d_pt type~list_grid_3d_t->type~grid_3d_pt elem type~grid_3d_t grid_3d_t type~grid_3d_pt->type~grid_3d_t p

Components

Type Visibility Attributes Name Initial
logical, public :: isGGA = .false.
logical, public :: needTau = .false.
logical, public :: hasBeta = .false.
logical, public :: isWFVecs = .true.
integer, public :: numAOs = 0
integer, public :: maxPts = 0
integer, public :: limPts = 0
integer, public :: numAtoms = 0
integer, public :: maxAngMom = 0
integer, public :: nDer = 0
integer, public :: nXCDer = 0
integer, public :: numAOVecs = 0
integer, public :: numTmpVec = 0
integer, public :: numOccAlpha = 0
integer, public :: numOccBeta = 0
real(kind=fp), public :: dft_threshold = 0.0d0
real(kind=fp), public :: ao_threshold = 0.0d0
real(kind=fp), public :: ao_sparsity_ratio = 0.0d0
real(kind=fp), public, contiguous, pointer :: wfAlpha(:,:) => null()
real(kind=fp), public, contiguous, pointer :: wfBeta(:,:) => null()
type(dft_grid_t), public, pointer :: molGrid => null()
type(functional_t), public, pointer :: functional