xas_tdp_types::xas_atom_env_type Type Reference

a environment type that contains all the info needed for XAS_TDP atomic grid calculations More...

Data Fields
integer	nspins = 0
real(dp)	ri_radius = 0.0_dp
integer, dimension(:), pointer	excited_atoms => NULL()
integer, dimension(:), pointer	excited_kinds => NULL()
integer, dimension(:), pointer	proc_of_exat => NULL()
type(grid_atom_p_type), dimension(:), pointer	grid_atom_set => NULL()
type(harmonics_atom_p_type), dimension(:), pointer	harmonics_atom_set => NULL()
type(cp_1d_r_p_type), dimension(:, :, :), pointer	ri_dcoeff => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	ri_sphi_so => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	orb_sphi_so => NULL()
type(cp_1d_i_p_type), dimension(:), pointer	exat_neighbors => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	ga => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	gr => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	dgr1 => NULL()
type(cp_2d_r_p_type), dimension(:), pointer	dgr2 => NULL()
type(cp_3d_r_p_type), dimension(:), pointer	dga1 => NULL()
type(cp_3d_r_p_type), dimension(:), pointer	dga2 => NULL()

Detailed Description

a environment type that contains all the info needed for XAS_TDP atomic grid calculations

Parameters

ri_radius	defines the neighbors in the RI projection of the density
nspins	...
excited_atoms	the atoms for which RI xc-kernel calculations must be done
excited_kinds	the kinds for which RI xc-kernel calculations must be done
grid_atom_set	the set of atomic grid for each kind
ri_dcoeff	the expansion coefficients to express the density in the RI basis for each atom
exat_neighbors	the neighbors of each excited atom
ri_sphi_so	contains the coefficient for direct contraction from so to sgf, for the ri basis
orb_sphi_so	contains the coefficient for direct contraction from so to sgf, for the orb basis
ga	the angular part of the spherical gaussians on the grid of excited kinds
gr	the radial part of the spherical gaussians on the grid of excited kinds
dgr1	first radial part of the gradient of the RI spherical gaussians
dgr2	second radial part of the gradient of the RI spherical gaussians
dga1	first angular part of the gradient of the RI spherical gaussians
dga2	second angular part of the gradient of the RI spherical gaussians

Definition at line 343 of file xas_tdp_types.F.

Field Documentation

nspins

integer xas_tdp_types::xas_atom_env_type::nspins = 0

Definition at line 344 of file xas_tdp_types.F.

ri_radius

real(dp) xas_tdp_types::xas_atom_env_type::ri_radius = 0.0_dp

Definition at line 345 of file xas_tdp_types.F.

excited_atoms

integer, dimension(:), pointer xas_tdp_types::xas_atom_env_type::excited_atoms => NULL()

Definition at line 346 of file xas_tdp_types.F.

excited_kinds

integer, dimension(:), pointer xas_tdp_types::xas_atom_env_type::excited_kinds => NULL()

Definition at line 347 of file xas_tdp_types.F.

proc_of_exat

integer, dimension(:), pointer xas_tdp_types::xas_atom_env_type::proc_of_exat => NULL()

Definition at line 348 of file xas_tdp_types.F.

grid_atom_set

type(grid_atom_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::grid_atom_set => NULL()

Definition at line 349 of file xas_tdp_types.F.

harmonics_atom_set

type(harmonics_atom_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::harmonics_atom_set => NULL()

Definition at line 350 of file xas_tdp_types.F.

ri_dcoeff

type(cp_1d_r_p_type), dimension(:, :, :), pointer xas_tdp_types::xas_atom_env_type::ri_dcoeff => NULL()

Definition at line 352 of file xas_tdp_types.F.

ri_sphi_so

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::ri_sphi_so => NULL()

Definition at line 353 of file xas_tdp_types.F.

orb_sphi_so

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::orb_sphi_so => NULL()

Definition at line 354 of file xas_tdp_types.F.

exat_neighbors

type(cp_1d_i_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::exat_neighbors => NULL()

Definition at line 355 of file xas_tdp_types.F.

ga

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::ga => NULL()

Definition at line 356 of file xas_tdp_types.F.

gr

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::gr => NULL()

Definition at line 356 of file xas_tdp_types.F.

dgr1

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::dgr1 => NULL()

Definition at line 356 of file xas_tdp_types.F.

dgr2

type(cp_2d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::dgr2 => NULL()

Definition at line 356 of file xas_tdp_types.F.

dga1

type(cp_3d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::dga1 => NULL()

Definition at line 357 of file xas_tdp_types.F.

dga2

type(cp_3d_r_p_type), dimension(:), pointer xas_tdp_types::xas_atom_env_type::dga2 => NULL()

Definition at line 357 of file xas_tdp_types.F.

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The documentation for this type was generated from the following file:

• xas_tdp_types.F