Experimental CP2K-native GPW real-space-grid path for SKALA TorchScript models. More...

Functions/Subroutines
logical function, public	xc_section_uses_native_skala_grid (xc_section)
	Return true if the GAUXC subsection requests the CP2K-native GPW grid path.

subroutine, public	ensure_native_skala_grid_scope (xc_section)
	Enforce the currently implemented native SKALA GPW input scope.

subroutine, public	skala_gpw_eval (vxc_rho, vxc_tau, exc, rho_r, rho_g, tau, xc_section, weights, pw_pool, particle_set, cell, compute_virial, virial_xc, just_energy, atom_force)
	Evaluate SKALA energy and first derivatives on a CP2K GPW grid.

Detailed Description

Experimental CP2K-native GPW real-space-grid path for SKALA TorchScript models.

Function/Subroutine Documentation

logical function, public skala_gpw_functional::xc_section_uses_native_skala_grid ( type(section_vals_type), intent(in), pointer xc_section )

Return true if the GAUXC subsection requests the CP2K-native GPW grid path.

Parameters

xc_section ...

Definition at line 80 of file skala_gpw_functional.F.

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subroutine, public skala_gpw_functional::ensure_native_skala_grid_scope ( type(section_vals_type), intent(in), pointer xc_section )

Enforce the currently implemented native SKALA GPW input scope.

Parameters

xc_section ...

Definition at line 98 of file skala_gpw_functional.F.

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subroutine, public skala_gpw_functional::skala_gpw_eval	(	type(pw_r3d_rs_type), dimension(:), pointer	vxc_rho,
		type(pw_r3d_rs_type), dimension(:), pointer	vxc_tau,
		real(kind=dp), intent(out)	exc,
		type(pw_r3d_rs_type), dimension(:), pointer	rho_r,
		type(pw_c1d_gs_type), dimension(:), pointer	rho_g,
		type(pw_r3d_rs_type), dimension(:), pointer	tau,
		type(section_vals_type), pointer	xc_section,
		type(pw_r3d_rs_type), pointer	weights,
		type(pw_pool_type), pointer	pw_pool,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		logical, intent(in)	compute_virial,
		real(kind=dp), dimension(3, 3), intent(out)	virial_xc,
		logical, intent(in), optional	just_energy,
		real(kind=dp), dimension(:, :), intent(out), optional	atom_force
	)

Evaluate SKALA energy and first derivatives on a CP2K GPW grid.

Parameters

Definition at line 171 of file skala_gpw_functional.F.

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