upf_types Module Reference

Owned UPF dataset and radial conventions shared by ATOM and Quickstep. Dataset availability does not select an orbital representation or calculation method. More...

Data Types
type	upf_partial_waves_type
type	atom_upfpot_type

Functions/Subroutines
real(dp) function, dimension(size(pot%r)), public	upf_radial_weights (pot)
	Composite Simpson weights for dr on the supplied UPF mesh index.
pure logical function, public	upf_has_complete_partial_waves (pot)
	Check for a complete projector-indexed pair of original AE and PS waves.
pure subroutine, public	upf_release (pot)
	Release every owned field and reset metadata before reusing a dataset.

Detailed Description

Owned UPF dataset and radial conventions shared by ATOM and Quickstep. Dataset availability does not select an orbital representation or calculation method.

Function/Subroutine Documentation

upf_radial_weights()

real(dp) function, dimension(size(pot%r)), public upf_types::upf_radial_weights

(

type(atom_upfpot_type), intent(in)

pot

)

Composite Simpson weights for dr on the supplied UPF mesh index.

Parameters

pot	Original radial coordinates and dr/d(index).

Returns

Radial weights, with a last trapezoidal interval for an even mesh size.

Definition at line 99 of file upf_types.F.

Here is the call graph for this function:

upf_has_complete_partial_waves()

pure logical function, public upf_types::upf_has_complete_partial_waves

(

type(atom_upfpot_type), intent(in)

pot

)

Check for a complete projector-indexed pair of original AE and PS waves.

Parameters

pot	Original UPF dataset; atomic guess waves do not satisfy this query.

Returns

Whether every beta projector has a compatible full-wave pair.

Definition at line 123 of file upf_types.F.

Here is the caller graph for this function:

upf_release()

pure subroutine, public upf_types::upf_release

(

type(atom_upfpot_type), intent(inout)

pot

)

Release every owned field and reset metadata before reusing a dataset.

Parameters

pot	Owned UPF dataset.

Definition at line 151 of file upf_types.F.

Here is the caller graph for this function: