qs_cdft_grid.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	qs_cdft_grid::cdft_point_context_type

Modules
module	qs_cdft_grid
	Pointwise CDFT partition functions for nonuniform integration grids.

Functions/Subroutines
subroutine, public	qs_cdft_grid::cdft_point_context_create (qs_env, context, calculate_derivatives)
	Initialize reusable data for pointwise CDFT partition evaluation.
subroutine, public	qs_cdft_grid::cdft_point_context_release (context)
	Release a pointwise CDFT partition context.
subroutine, public	qs_cdft_grid::cdft_point_weights (context, point, weights, point_derivative, atom_derivative, atomic_weights)
	Evaluate CDFT weights and coordinate derivatives at one point.