grid_3d_t Derived Type

type, public :: grid_3d_t

@brief Type to store 3D quadrature grid @author Vladimir Mironov


Inherited by

type~~grid_3d_t~~InheritedByGraph type~grid_3d_t grid_3d_t type~grid_3d_pt grid_3d_pt type~grid_3d_pt->type~grid_3d_t p type~list_grid_3d_t list_grid_3d_t type~list_grid_3d_t->type~grid_3d_pt elem type~atomic_grid_t atomic_grid_t type~atomic_grid_t->type~list_grid_3d_t spherical_grids type~sorted_grid_t sorted_grid_t type~sorted_grid_t->type~list_grid_3d_t type~dft_grid_t dft_grid_t type~dft_grid_t->type~sorted_grid_t spherical_grids type~xc_options_t xc_options_t type~xc_options_t->type~dft_grid_t molGrid

Components

Type Visibility Attributes Name Initial
real(kind=fp), public, allocatable :: x(:)
real(kind=fp), public, allocatable :: y(:)
real(kind=fp), public, allocatable :: z(:)
real(kind=fp), public, allocatable :: w(:)
integer, public :: nPts = 0
integer, public :: idGrid = 0
integer(kind=2), public, allocatable :: izones(:,:)

Type-Bound Procedures

procedure, public, pass :: set => setGrid

  • private subroutine setGrid(grid, npts, x, y, z, w, izones)

    @brief Set 3D grid data @param[in] npts number of points @param[in] x x coordinates @param[in] y y coordinates @param[in] z z coordinates @param[in] w weights @param[in] izones tesselation data @author Vladimir Mironov

    Arguments

    Type IntentOptional Attributes Name
    class(grid_3d_t), intent(inout) :: grid
    integer, intent(in) :: npts
    real(kind=fp), intent(in) :: x(:)
    real(kind=fp), intent(in) :: y(:)
    real(kind=fp), intent(in) :: z(:)
    real(kind=fp), intent(in) :: w(:)
    integer, intent(in) :: izones(:,:)

procedure, public, pass :: get => getGrid

  • private subroutine getGrid(grid, npts, x, y, z, w, izones)

    @brief Get 3D grid data @param[in] npts number of points @param[out] x x coordinates @param[out] y y coordinates @param[out] z z coordinates @param[out] w weights @param[out] izones tesselation data @author Vladimir Mironov

    Arguments

    Type IntentOptional Attributes Name
    class(grid_3d_t), intent(in) :: grid
    integer, intent(out) :: npts
    real(kind=fp), intent(out) :: x(:)
    real(kind=fp), intent(out) :: y(:)
    real(kind=fp), intent(out) :: z(:)
    real(kind=fp), intent(out) :: w(:)
    integer, intent(out) :: izones(:,:)

procedure, public, pass :: check => checkGrid

  • private function checkGrid(grid, npts) result(ok)

    @brief Check if it is the grid you are looking for. @param[in] npts number of points @author Vladimir Mironov

    Arguments

    Type IntentOptional Attributes Name
    class(grid_3d_t) :: grid
    integer, intent(in) :: npts

    Return Value logical

procedure, public, pass :: clear => clearGrid

  • private subroutine clearGrid(grid)

    @brief Destroy grid @author Vladimir Mironov

    Arguments

    Type IntentOptional Attributes Name
    class(grid_3d_t), intent(inout) :: grid