qs_cdft_grid Module Reference

Pointwise CDFT partition functions for nonuniform integration grids. More...

Data Types
type	cdft_point_context_type

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

Detailed Description

Pointwise CDFT partition functions for nonuniform integration grids.

Function/Subroutine Documentation

cdft_point_context_create()

subroutine, public qs_cdft_grid::cdft_point_context_create	(	type(qs_environment_type), pointer	qs_env,
		type(cdft_point_context_type), intent(out)	context,
		logical, intent(in), optional	calculate_derivatives
	)

Initialize reusable data for pointwise CDFT partition evaluation.

Parameters

qs_env	Quickstep environment
context	pointwise partition context
calculate_derivatives	allocate scratch space for coordinate derivatives

Definition at line 71 of file qs_cdft_grid.F.

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cdft_point_context_release()

subroutine, public qs_cdft_grid::cdft_point_context_release

(

type(cdft_point_context_type), intent(inout)

context

)

Release a pointwise CDFT partition context.

Parameters

context

pointwise partition context

Definition at line 289 of file qs_cdft_grid.F.

cdft_point_weights()

subroutine, public qs_cdft_grid::cdft_point_weights	(	type(cdft_point_context_type), intent(inout)	context,
		real(kind=dp), dimension(3), intent(in)	point,
		real(kind=dp), dimension(:), intent(out)	weights,
		real(kind=dp), dimension(:, :), intent(out)	point_derivative,
		real(kind=dp), dimension(:, :, :), intent(out)	atom_derivative,
		real(kind=dp), dimension(:), intent(out), optional	atomic_weights
	)

Evaluate CDFT weights and coordinate derivatives at one point.

Parameters

context	pointwise partition context
point	Cartesian point
weights	group weights
point_derivative	derivatives with respect to the Cartesian point
atom_derivative	derivatives with respect to atom positions at fixed point
atomic_weights	optional individual atomic partition weights

Definition at line 328 of file qs_cdft_grid.F.