skala_gpw_functional.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
logical function, public	skala_gpw_functional::xc_section_uses_native_skala_grid (xc_section)
	Return true if the GAUXC subsection requests the CP2K-native GPW grid path.
subroutine, public	skala_gpw_functional::ensure_native_skala_grid_scope (xc_section)
	Enforce the currently implemented native SKALA GPW input scope.
subroutine, public	skala_gpw_functional::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.