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.
logical function, public	skala_gpw_functional::xc_section_uses_gauxc_model (xc_section)
	Return true if the GAUXC subsection requests a model evaluation.
integer function, public	skala_gpw_functional::native_skala_gapw_density_partition (xc_section)
	Return the hard/soft GAPW one-center density partition for native SKALA.
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.
subroutine, public	skala_gpw_functional::skala_gpw_exc_density (exc_r, rho_r, rho_g, tau, xc_section, weights, pw_pool, particle_set, cell)
	Evaluate the native SKALA XC energy density on the CP2K PW grid.
subroutine, public	skala_gpw_functional::skala_gapw_atom_vxc_of_r (xc_section, grid_atom, group, atom_coord, rho, drho, tau, weights, lsd, nspins, na, nr, exc, vxc, vxg, vtau, energy_only, atom_force, atom_virial)
	Evaluate SKALA on a GAPW one-center atomic grid.
type(section_vals_type) function, pointer, public	skala_gpw_functional::get_gauxc_section (xc_section)
	Return the first GAUXC functional subsection, if present.

Variables
integer, parameter, public	skala_gpw_functional::skala_gapw_density_partition_hard_minus_soft = 1
integer, parameter, public	skala_gpw_functional::skala_gapw_density_partition_hard_only = 2
integer, parameter, public	skala_gpw_functional::skala_gapw_density_partition_soft_only = 3
integer, parameter, public	skala_gpw_functional::skala_gapw_density_partition_none = 4