xc_consumer_grad_t Derived Type

type, public, extends(xc_consumer_t) :: xc_consumer_grad_t

Inherits

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Components

Type	Visibility	Attributes		Name		Initial
real(kind=fp),	public		::	E_xc
real(kind=fp),	public		::	E_exch
real(kind=fp),	public		::	E_corr
real(kind=fp),	public		::	N_elec
real(kind=fp),	public		::	E_kin
real(kind=fp),	public		::	G_total(3)
type(par_env_t),	public		::	pe
real(kind=fp),	public,	allocatable	::	bfgrad(:,:,:)
real(kind=fp),	public,	allocatable	::	tmp_(:,:)
real(kind=fp),	public,	allocatable	::	d1dsx(:,:,:)

Type-Bound Procedures

procedure, public :: parallel_start

private subroutine parallel_start(self, xce, nthreads)

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout),		target	::	self
class(xc_engine_t),	intent(in)			::	xce
integer,	intent(in)			::	nthreads

procedure, public :: parallel_stop

private subroutine parallel_stop(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout)			::	self

procedure, public :: resetGradPointers

private subroutine resetGradPointers(self, xce, tmp, myThread)

@brief Adjust internal memory storage for a given number of pruned grid points @author Konstantin Komarov

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout),		target	::	self
class(xc_engine_t),	intent(in)			::	xce
real(kind=fp),	intent(out),		pointer	::	tmp(:,:)
integer,	intent(in)			::	myThread

procedure, public :: update

private subroutine update(self, xce, mythread)

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout)			::	self
class(xc_engine_t),	intent(in)			::	xce
integer				::	mythread

procedure, public :: postUpdate

private subroutine postUpdate(self, xce, mythread)

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout)			::	self
class(xc_engine_t),	intent(in)			::	xce
integer				::	mythread

procedure, public :: clean

private subroutine clean(self)

Arguments

Type	Intent	Optional	Attributes		Name
class(xc_consumer_grad_t),	intent(inout)			::	self