writekkrflex Subroutine

input-output, KKRhost
108 statements
Source File

public subroutine writekkrflex(natomimp, nspin, ielast, lmpot, alat, natyp, kshape, vbc, atomimp, hostimp, noq, zat, kaoez, conc, cmom, cminst, vinters, nemb, naez)

Uses

- mod_rotatespinframe
- mod_runoptions
- mod_version_info
- global_variables
- mod_datatypes
- mod_types
- mod_wunfiles
- mod_md5sums

Subroutine dealing with the printing of the needed kkrflex files for the realization of an impurity calculation with the KKRimp software package. It specifically prints the following files:

kkrflex_tmat
kkrflex_intercell_ref
kkrflex_intercell_cmoms

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	natomimp	Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	intent(in)			::	nspin	Counter for spin directions
integer,	intent(in)			::	ielast
integer,	intent(in)			::	lmpot	(LPOT+1)**2
real(kind=dp),	intent(in)			::	alat	Lattice constant in a.u.
integer,	intent(in)			::	natyp	Number of kinds of atoms in unit cell
integer,	intent(in)			::	kshape	Exact treatment of WS cell
real(kind=dp),	intent(in),		dimension (2)	::	vbc	Potential constants
integer,	intent(in),		dimension (natomimp)	::	atomimp
integer,	intent(in),		dimension (0:natyp)	::	hostimp
integer,	intent(in),		dimension (naez)	::	noq	Number of diff. atom types located
real(kind=dp),	intent(in),		dimension (natyp)	::	zat	Nuclear charge
integer,	intent(in),		dimension (natyp, naez+nemb)	::	kaoez	Kind of atom at site in elem. cell
real(kind=dp),	intent(in),		dimension (natyp)	::	conc	Concentration of a given atom
real(kind=dp),	intent(in),		dimension (lmpot, natyp)	::	cmom
real(kind=dp),	intent(in),		dimension (lmpot, natyp)	::	cminst
real(kind=dp),	intent(in),		dimension (lmpot, naez)	::	vinters
integer,	intent(in)			::	nemb	Number of 'embedding' positions
integer,	intent(in)			::	naez	Number of atoms in unit cell