mod_grid_storage Module

@brief Module to store data of DFT atomic quadratures @author Vladimir Mironov


Uses

  • module~~mod_grid_storage~~UsesGraph module~mod_grid_storage mod_grid_storage module~precision precision module~mod_grid_storage->module~precision iso_fortran_env iso_fortran_env module~precision->iso_fortran_env

Used by

  • module~~mod_grid_storage~~UsedByGraph module~mod_grid_storage mod_grid_storage module~mod_dft_molgrid mod_dft_molgrid module~mod_dft_molgrid->module~mod_grid_storage module~dft dft module~dft->module~mod_dft_molgrid module~mod_dft_fuzzycell mod_dft_fuzzycell module~mod_dft_fuzzycell->module~mod_dft_molgrid module~mod_dft_gridint mod_dft_gridint module~mod_dft_gridint->module~mod_dft_molgrid module~tdhf_z_vector_mod tdhf_z_vector_mod module~tdhf_z_vector_mod->module~mod_dft_molgrid proc~derexc_blk derexc_blk proc~derexc_blk->module~mod_dft_molgrid proc~derexc_blk->module~mod_dft_gridint proc~dmatd_blk dmatd_blk proc~dmatd_blk->module~mod_dft_molgrid proc~dmatd_blk->module~mod_dft_gridint proc~hf_energy hf_energy proc~hf_energy->module~mod_dft_molgrid proc~hf_energy->module~dft proc~hf_gradient hf_gradient proc~hf_gradient->module~mod_dft_molgrid proc~hf_gradient->module~dft proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->module~mod_dft_molgrid proc~oqp_tdhf_z_vector->module~dft module~mod_dft_gridint_fxc mod_dft_gridint_fxc proc~oqp_tdhf_z_vector->module~mod_dft_gridint_fxc module~mod_dft_gridint_gxc mod_dft_gridint_gxc proc~oqp_tdhf_z_vector->module~mod_dft_gridint_gxc proc~scf_driver scf_driver proc~scf_driver->module~mod_dft_molgrid proc~scf_driver->module~dft proc~tddft_fxc tddft_fxc proc~tddft_fxc->module~mod_dft_molgrid proc~tddft_fxc->module~mod_dft_gridint proc~tddft_gxc tddft_gxc proc~tddft_gxc->module~mod_dft_molgrid proc~tddft_gxc->module~mod_dft_gridint proc~tddft_xc_gradient tddft_xc_gradient proc~tddft_xc_gradient->module~mod_dft_molgrid proc~tddft_xc_gradient->module~mod_dft_gridint proc~tdhf_energy tdhf_energy proc~tdhf_energy->module~mod_dft_molgrid proc~tdhf_energy->module~dft proc~tdhf_energy->module~mod_dft_gridint_fxc proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->module~mod_dft_molgrid proc~tdhf_gradient->module~dft module~mod_dft_gridint_tdxc_grad mod_dft_gridint_tdxc_grad proc~tdhf_gradient->module~mod_dft_gridint_tdxc_grad proc~utddft_fxc utddft_fxc proc~utddft_fxc->module~mod_dft_molgrid proc~utddft_fxc->module~mod_dft_gridint proc~utddft_xc_gradient utddft_xc_gradient proc~utddft_xc_gradient->module~mod_dft_molgrid proc~utddft_xc_gradient->module~mod_dft_gridint module~mod_dft_gridint_energy mod_dft_gridint_energy module~mod_dft_gridint_energy->module~mod_dft_gridint module~mod_dft_gridint_fxc->module~mod_dft_gridint module~mod_dft_gridint_grad mod_dft_gridint_grad module~mod_dft_gridint_grad->module~mod_dft_gridint module~mod_dft_gridint_gxc->module~mod_dft_gridint module~mod_dft_gridint_gxc->module~mod_dft_gridint_fxc module~mod_dft_gridint_tdxc_grad->module~mod_dft_gridint proc~dftder dftder proc~dftder->module~mod_dft_gridint_grad proc~dftexcor dftexcor proc~dftexcor->module~mod_dft_gridint_energy

Variables

Type Visibility Attributes Name Initial
integer, public, parameter :: DEFAULT_GRID_CHUNK = 32

Derived Types

type, public ::  grid_3d_t

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

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
procedure, public, pass :: get => getGrid
procedure, public, pass :: check => checkGrid
procedure, public, pass :: clear => clearGrid

type, public ::  grid_3d_pt

@brief Pointer to 3D grid container (to be used in arrays) @author Vladimir Mironov

Components

Type Visibility Attributes Name Initial
type(grid_3d_t), public, pointer :: p

type, public ::  list_grid_3d_t

@brief Basic array list type to store 3d grids

Read more…

Components

Type Visibility Attributes Name Initial
integer, public :: nGrids = 0

Type-Bound Procedures

procedure, public, non_overridable :: get_pts => get_grid_pts
procedure, public, non_overridable :: set_pts => set_grid_pts
procedure, public, non_overridable :: findID => findIDListGrid
procedure, public, non_overridable :: getByID => getByIDListGrid
procedure, public, non_overridable :: push => pushListGrid
procedure, public, non_overridable :: pop => popListGrid
procedure, public :: get => getListGrid
procedure, public :: set => setListGrid
procedure, public :: init => initListGrid
procedure, public :: clear => clearListGrid
procedure, public :: delete => deleteListGrid

type, public ::  atomic_grid_t

Components

Type Visibility Attributes Name Initial
type(list_grid_3d_t), public, pointer :: spherical_grids
integer, public, allocatable :: sph_npts(:)
integer, public :: idAtm
real(kind=fp), public :: rAtm
real(kind=fp), public, allocatable :: sph_radii(:)
real(kind=fp), public, allocatable :: rad_pts(:)
real(kind=fp), public, allocatable :: rad_wts(:)