Documentation for module xc_derivative_set_types

represent a group ofunctional derivatives

source: xc_derivative_set_types.F
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public Types:

xc_derivative_set_type
A derivative set contains the different derivatives of a xc-functional in form of a linked list

public Subroutines/Functions:

creates a derivative set object
returns the requested xc_derivative
releases a derivative set
...

public Types:

TYPE :: xc_derivative_set_type

A derivative set contains the different derivatives of a xc-functional in form of a linked list


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
POINTER :: pw_pool ...
POINTER :: derivs ...

SUBROUTINExc_dset_create(derivative_set, pw_pool, local_bounds)

creates a derivative set object

Arguments:
POINTER
:: derivative_set the set where to search for the derivative
OPTIONAL, POINTER
:: pw_pool pool where to get the cr3d arrays needed to store the derivatives
INTEGER,
OPTIONAL
:: local_bounds(2,3) ...

FUNCTIONxc_dset_get_derivative(derivative_set, description, allocate_deriv)

returns the requested xc_derivative

Return Value ::
Arguments:
POINTER
:: derivative_set the set where to search for the derivative
CHARACTER(*),
INTENT(in)
:: description the description of the derivative you want to have
LOGICAL,
INTENT(in),
OPTIONAL
:: allocate_deriv if the derivative should be allocated when not present Defaults to false.

SUBROUTINExc_dset_release(derivative_set)

releases a derivative set

Arguments:
POINTER
:: derivative_set the set to release

SUBROUTINExc_dset_zero_all(deriv_set)

...

Arguments:
POINTER
:: deriv_set ...