This module deals with all the integrals done on local atomic grids in xas_tdp. This is mostly used to compute the xc kernel matrix elements wrt two RI basis elements (centered on the same excited atom) <P|fxc(r)|Q>, where the kernel fxc is purely a function of the ground state density and r. This is also used to compute the SOC matrix elements in the orbital basis. More...

Functions/Subroutines
subroutine, public	init_xas_atom_env (xas_atom_env, xas_tdp_env, xas_tdp_control, qs_env, ltddfpt)
	Initializes a xas_atom_env type given the qs_enxas_atom_env, qs_envv.

subroutine, public	init_xas_atom_grid_harmo (xas_atom_env, grid_info, do_xc, qs_env)
	Initializes the atomic grids and harmonics for the RI atomic calculations.

subroutine, public	truncate_radial_grid (grid_atom, max_radius)
	Reduces the radial extension of an atomic grid such that it only covers a given radius.

subroutine, public	compute_sphi_so (ikind, basis_type, sphi_so, qs_env)
	Computes the contraction coefficients to go from spherical orbitals to sgf for a given atomic kind and a given basis type.

subroutine, public	calculate_density_coeffs (xas_atom_env, qs_env)
	Compute the coefficients to project the density on a partial RI_XAS basis.

subroutine, public	integrate_fxc_atoms (int_fxc, xas_atom_env, xas_tdp_control, qs_env)
	Integrate the xc kernel as a function of r on the atomic grids for the RI_XAS basis.

subroutine, public	integrate_soc_atoms (matrix_soc, xas_atom_env, qs_env, soc_atom_env)
	Computes the SOC matrix elements with respect to the ORB basis set for each atomic kind and put them as the block diagonal of dbcsr_matrix.

Detailed Description

This module deals with all the integrals done on local atomic grids in xas_tdp. This is mostly used to compute the xc kernel matrix elements wrt two RI basis elements (centered on the same excited atom) <P|fxc(r)|Q>, where the kernel fxc is purely a function of the ground state density and r. This is also used to compute the SOC matrix elements in the orbital basis.

Function/Subroutine Documentation

◆ init_xas_atom_env()

subroutine, public xas_tdp_atom::init_xas_atom_env	(	type(xas_atom_env_type), pointer	xas_atom_env,
		type(xas_tdp_env_type), pointer	xas_tdp_env,
		type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(qs_environment_type), pointer	qs_env,
		logical, optional	ltddfpt
	)

Initializes a xas_atom_env type given the qs_enxas_atom_env, qs_envv.

Parameters

xas_atom_env	the xas_atom_env to initialize
xas_tdp_env	...
xas_tdp_control	...
qs_env	...
ltddfpt	...

Definition at line 160 of file xas_tdp_atom.F.

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◆ init_xas_atom_grid_harmo()

subroutine, public xas_tdp_atom::init_xas_atom_grid_harmo	(	type(xas_atom_env_type), pointer	xas_atom_env,
		character(len=default_string_length), dimension(:, :), pointer	grid_info,
		logical, intent(in)	do_xc,
		type(qs_environment_type), pointer	qs_env
	)

Initializes the atomic grids and harmonics for the RI atomic calculations.

Parameters

xas_atom_env	...
grid_info	...
do_xc	Whether the xc kernel will ne computed on the atomic grids. If not, the harmonics are built for the orbital basis for all kinds.
qs_env	...

Note: Largely inspired by init_rho_atom subroutine

Definition at line 240 of file xas_tdp_atom.F.

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◆ truncate_radial_grid()

subroutine, public xas_tdp_atom::truncate_radial_grid	(	type(grid_atom_type), pointer	grid_atom,
		real(dp), intent(in)	max_radius
	)

Reduces the radial extension of an atomic grid such that it only covers a given radius.

Parameters

grid_atom	the atomic grid from which we truncate the radial part
max_radius	the maximal radial extension of the resulting grid

Note: Since the RI density used for <P|fxc|Q> is only of quality close to the atom, and the integrand only non-zero within the radius of the gaussian P,Q. One can reduce the grid extansion to the largest radius of the RI basis set

Definition at line 406 of file xas_tdp_atom.F.

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◆ compute_sphi_so()

subroutine, public xas_tdp_atom::compute_sphi_so	(	integer, intent(in)	ikind,
		character(len=*), intent(in)	basis_type,
		real(dp), dimension(:, :), pointer	sphi_so,
		type(qs_environment_type), pointer	qs_env
	)

Computes the contraction coefficients to go from spherical orbitals to sgf for a given atomic kind and a given basis type.

Parameters

ikind	the kind for which we compute the coefficients
basis_type	the type of basis for which we compute
sphi_so	where the new contraction coefficients are stored (not yet allocated)
qs_env	...

Definition at line 453 of file xas_tdp_atom.F.

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◆ calculate_density_coeffs()

subroutine, public xas_tdp_atom::calculate_density_coeffs	(	type(xas_atom_env_type), pointer	xas_atom_env,
		type(qs_environment_type), pointer	qs_env
	)

Compute the coefficients to project the density on a partial RI_XAS basis.

Parameters

xas_atom_env	...
qs_env	...

Note: The density is n = sum_ab P_ab*phi_a*phi_b, the RI basis covers the products of orbital sgfs => n = sum_ab sum_cd P_ab (phi_a phi_b xi_c) S_cd^-1 xi_d = sum_d coeff_d xi_d , where xi are the RI basis func. In this case, with the partial RI projection, the RI basis is restricted to an excited atom and its neighbors at a time. Leads to smaller overlap matrix to invert and less 3-center overlap to compute. The procedure is repeated for each excited atom

Definition at line 863 of file xas_tdp_atom.F.

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◆ integrate_fxc_atoms()

subroutine, public xas_tdp_atom::integrate_fxc_atoms	(	type(cp_2d_r_p_type), dimension(:, :), pointer	int_fxc,
		type(xas_atom_env_type), pointer	xas_atom_env,
		type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(qs_environment_type), pointer	qs_env
	)

Integrate the xc kernel as a function of r on the atomic grids for the RI_XAS basis.

Parameters

int_fxc	the global array containing the (P\|fxc\|Q) integrals, for all spin configurations
xas_atom_env	...
xas_tdp_control	...
qs_env	...

Note: Note that if closed-shell, alpha-alpha term and beta-beta terms are the same Store the (P|fxc|Q) integrals on the processor they were computed on int_fxc(1)matrix is alpha-alpha, 2: alpha-beta, 3: beta-beta

Definition at line 1878 of file xas_tdp_atom.F.

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◆ integrate_soc_atoms()

subroutine, public xas_tdp_atom::integrate_soc_atoms	(	type(dbcsr_p_type), dimension(:), pointer	matrix_soc,
		type(xas_atom_env_type), optional, pointer	xas_atom_env,
		type(qs_environment_type), pointer	qs_env,
		type(soc_atom_env_type), optional, pointer	soc_atom_env
	)

Computes the SOC matrix elements with respect to the ORB basis set for each atomic kind and put them as the block diagonal of dbcsr_matrix.

Parameters

matrix_soc	the matrix where the SOC is stored
xas_atom_env	...
qs_env	...
soc_atom_env	...

Note: We compute: <da_dx|V(4c^2-2V)|db_dy> - <da_dy|V(4c^2-2V)|db_dx>, where V is a model potential on the atomic grid. What we get is purely imaginary

Definition at line 3387 of file xas_tdp_atom.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ init_xas_atom_env()

◆ init_xas_atom_grid_harmo()

◆ truncate_radial_grid()

◆ compute_sphi_so()

◆ calculate_density_coeffs()

◆ integrate_fxc_atoms()

◆ integrate_soc_atoms()