grid3d Derived Type

type, public :: grid3d

molecular grid information


Components

Type Visibility Attributes Name Initial
integer, public :: n_grid
integer, public :: n_nuc
real(kind=long), public, allocatable :: x(:)
real(kind=long), public, allocatable :: y(:)
real(kind=long), public, allocatable :: z(:)
real(kind=long), public, allocatable :: weight(:)
integer, public, allocatable :: i_nuc(:)
integer, public, allocatable :: i_r(:)
integer, public, allocatable :: i_ang(:)
integer, public, allocatable :: i_start(:)
integer, public, allocatable :: i_end(:)
real(kind=long), public, allocatable :: weight2c(:,:)
real(kind=long), public, allocatable :: weight_nuc(:,:)
real(kind=long), public, allocatable :: w_decomp(:)
real(kind=long), public, allocatable :: r_a(:)
real(kind=long), public, allocatable :: y_lm_prefactor(:)
logical, public :: yes_periodic
logical, public :: yes_periodic_fuzzy
real(kind=long), public :: unitcell_x
real(kind=long), public :: unitcell_y
real(kind=long), public :: unitcell_z
logical, public :: yes_cutoff
real(kind=long), public :: r_cutoff
real(kind=long), public, allocatable :: z_a(:)
real(kind=long), public, allocatable :: xx(:)
real(kind=long), public, allocatable :: yy(:)
real(kind=long), public, allocatable :: zz(:)
real(kind=long), public, allocatable :: rr(:)
real(kind=long), public, allocatable :: rp(:,:)
integer, public :: n_tr
real(kind=long), public, allocatable :: rr_tr(:,:,:)
integer, public, allocatable :: ix_tr(:,:,:)
integer, public, allocatable :: iy_tr(:,:,:)
integer, public, allocatable :: iz_tr(:,:,:)