mod_preconditioning Module

Functions

public function this_readline(ifile, ios)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	ifile
integer,	intent(out)			::	ios

Return Value character(len=10000)

Subroutines

public subroutine preconditioning_start(my_rank, mpi_size, ez, wez, ielast, intercell_ach, alat, vmtzero, lattice_relax, gmatbulk)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	my_rank
integer				::	mpi_size
double complex,	intent(out),		allocatable	::	ez(:)
double complex,	intent(out),		allocatable	::	wez(:)
integer,	intent(out)			::	ielast
real(kind=DP),	intent(out),		allocatable	::	intercell_ach(:,:)
real(kind=DP),	intent(out)			::	alat
real(kind=dp)				::	vmtzero(2)
integer				::	lattice_relax
type(gmatbulk_type)				::	gmatbulk

public subroutine preconditioning_intercell(natom, ntotatom, lmsizehost, ratom, killatom, isvatom, intercell_ach, alat, vmtzero, nsoc)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	natom
integer				::	ntotatom
integer				::	lmsizehost
real(kind=DP)				::	ratom(3,ntotatom)
integer				::	killatom(ntotatom)
integer				::	isvatom(ntotatom)
real(kind=DP),			allocatable	::	intercell_ach(:,:)
real(kind=DP)				::	alat
real(kind=dp)				::	vmtzero(2)
integer				::	nsoc

public subroutine preconditioning_readcmoms(ntotatom, lmpothost, cmom, zatref)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ntotatom
integer				::	lmpothost
real(kind=DP)				::	cmom(lmpothost,ntotatom)
real(kind=DP)				::	zatref(ntotatom)

public subroutine preconditioning_readintercell(ntotatom, lmpothost, ach, alat, vmtzero)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ntotatom
integer				::	lmpothost
real(kind=DP)				::	ach(lmpothost,ntotatom)
real(kind=DP)				::	alat
real(kind=DP)				::	vmtzero(2)

public subroutine preconditioning_readenergy(my_rank, ielast, nspin, EZ, WEZ, natomimpd, ntotatom, lmsizehost, kgrefsoc)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	my_rank
integer				::	ielast
integer				::	nspin
double complex,			allocatable	::	EZ(:)
double complex,			allocatable	::	WEZ(:)
integer				::	natomimpd
integer				::	ntotatom
integer				::	lmsizehost
integer				::	kgrefsoc

public subroutine preconditioning_readgreenfn(ie, ispin, ielast, lmsizehost, natomimp, gclust, cmode)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ie
integer				::	ispin
integer				::	ielast
integer				::	lmsizehost
integer				::	natomimp
complex(kind=dp),			allocatable	::	gclust(:,:)
character(len=*)				::	cmode

public subroutine preconditioning_writegreenfn(ie, ispin, ielast, gclust, nlmhostnew)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ie
integer				::	ispin
integer				::	ielast
double complex				::	gclust(nlmhostnew,nlmhostnew)
integer				::	nlmhostnew

public subroutine preconditioning_readtmatinfo(NTOTATOM, NSPIN, IELAST, lmsizehost, KGREFSOC)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	NTOTATOM
integer				::	NSPIN
integer				::	IELAST
integer				::	lmsizehost
integer				::	KGREFSOC

public subroutine preconditioning_readtmat(ielast, lmsizehost, natomimp, NSPIN, tmat, KGREFSOC)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ielast
integer				::	lmsizehost
integer				::	natomimp
integer				::	NSPIN
double complex				::	tmat(lmsizehost,lmsizehost,NATOMIMP,IELAST,NSPIN-KGREFSOC)
integer				::	KGREFSOC

public subroutine correct_virtualintercell(ntotatom, lmaxhost, lmpothost, ach, ratom, isvatom, substract_cmoms)

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	ntotatom
integer				::	lmaxhost
integer				::	lmpothost
double precision				::	ach(lmpothost,ntotatom)
double precision				::	ratom(3,ntotatom)
integer				::	isvatom(ntotatom)
integer				::	substract_cmoms(ntotatom,ntotatom)