fill_t_params_scalars Subroutine

public subroutine fill_t_params_scalars(iemxd, irmind, irm, lmpot, nspotd, npotd, natyp, nembd1, lmmaxd, naez, ipand, nembd2, nref, lmax, ncleb, naclsd, nclsd, lm2d, lmaxd1, nr, nsheld, naezdpd, natomimpd, nofgij, nspind, nspindd, irid, nfund, ncelld, lmxspd, ngshd, krel, mmaxd, ielast, npol, npnt1, npnt2, npnt3, itscf, scfsteps, lly, nsra, ins, nineq, nspin, ncls, icst, iend, icc, igf, nlbasis, nrbasis, ncpa, itcpamax, kmrot, maxmesh, nsymat, natomimp, invmod, nqcalc, intervx, intervy, intervz, lpot, nright, nleft, imix, itdbry, kpre, kshape, kte, kvmad, kxc, ishift, kforce, idoldau, itrunldau, ntldau, npolsemi, n1semi, n2semi, n3semi, iesemicore, ebotsemi, emusemi, tksemi, fsemicore, r_log, emin, emax, tk, efermi, alat, cpatol, mixing, qbound, fcm, tolrdif, linterface, lrhosym, solver, tmpdir, itmpdir, iltmp, ntotd, ncheb, deltae, special_straight_mixing, t_params)

Set the values of the t_params scalars with the input values

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: iemxd

Dimension for energy-dependent arrays
integer, intent(in) :: irmind

IRM-IRNSD
integer, intent(in) :: irm

Maximum number of radial points
integer, intent(in) :: lmpot

(LPOT+1)**2
integer, intent(in) :: nspotd

Number of potentials for storing non-sph. potentials
integer, intent(in) :: npotd

(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP)
integer, intent(in) :: natyp

Number of kinds of atoms in unit cell
integer, intent(in) :: nembd1

NEMB+1
integer, intent(in) :: lmmaxd

(KREL+KORBIT+1)(LMAX+1)^2
integer, intent(in) :: naez

Number of atoms in unit cell
integer, intent(in) :: ipand

Number of panels in non-spherical part
integer, intent(in) :: nembd2
integer, intent(in) :: nref

Number of diff. ref. potentials
integer, intent(in) :: lmax

Maximum l component in wave function expansion
integer, intent(in) :: ncleb

Number of Clebsch-Gordon coefficients
integer, intent(in) :: naclsd

Maximum number of atoms in a TB-cluster
integer, intent(in) :: nclsd

Maximum number of different TB-clusters
integer, intent(in) :: lm2d

(2LMAX+1)*2
integer, intent(in) :: lmaxd1
integer, intent(in) :: nr

Number of real space vectors rr
integer, intent(in) :: nsheld

Number of blocks of the GF matrix that need to be calculated (NATYPD + off-diagonals in case of impurity)
integer, intent(in) :: naezdpd
integer, intent(in) :: natomimpd

Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer, intent(in) :: nofgij

number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer, intent(in) :: nspind

KREL+(1-KREL)*(NSPIN+1)
integer, intent(in) :: nspindd

NSPIND-KORBIT
integer, intent(in) :: irid

Shape functions parameters in non-spherical part
integer, intent(in) :: nfund

Shape functions parameters in non-spherical part
integer, intent(in) :: ncelld

Number of cells (shapes) in non-spherical part
integer, intent(in) :: lmxspd

(2LPOT+1)*2
integer, intent(in) :: ngshd

Shape functions parameters in non-spherical part
integer, intent(in) :: krel

Switch for non-relativistic/relativistic (0/1) program. Attention: several other parameters depend explicitly on KREL, they are set automatically Used for Dirac solver in ASA
integer, intent(in) :: mmaxd

2*LMAX+1
integer, intent(in) :: ielast
integer, intent(in) :: npol

Number of Matsubara Poles (EMESHT)
integer, intent(in) :: npnt1

number of E points (EMESHT) for the contour integration
integer, intent(in) :: npnt2

number of E points (EMESHT) for the contour integration
integer, intent(in) :: npnt3

number of E points (EMESHT) for the contour integration
integer, intent(in) :: itscf
integer, intent(in) :: scfsteps

number of scf iterations
integer, intent(in) :: lly

LLY!> 0 : apply Lloyds formula
integer, intent(in) :: nsra
integer, intent(in) :: ins

0 (MT), 1(ASA), 2(Full Potential)
integer, intent(in) :: nineq

Number of ineq. positions in unit cell
integer, intent(in) :: nspin

Counter for spin directions
integer, intent(in) :: ncls

Number of reference clusters
integer, intent(in) :: icst

Number of Born approximation
integer, intent(in) :: iend

Number of nonzero gaunt coefficients
integer, intent(in) :: icc

Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
integer, intent(in) :: igf

Do not print or print (0/1) the KKRFLEX_* files
integer, intent(in) :: nlbasis

Number of basis layers of left host (repeated units)
integer, intent(in) :: nrbasis

Number of basis layers of right host (repeated units)
integer, intent(in) :: ncpa

NCPA = 0/1 CPA flag
integer, intent(in) :: itcpamax

Max. number of CPA iterations
integer, intent(in) :: kmrot

0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer, intent(in) :: maxmesh
integer, intent(in) :: nsymat
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) :: invmod

Inversion scheme
integer, intent(in) :: nqcalc
integer, intent(in) :: intervx

Number of intervals in x-direction for k-net in IB of the BZ
integer, intent(in) :: intervy

Number of intervals in y-direction for k-net in IB of the BZ
integer, intent(in) :: intervz

Number of intervals in z-direction for k-net in IB of the BZ
integer, intent(in) :: lpot

Maximum l component in potential expansion
integer, intent(in) :: nright

Number of repeated basis for right host to get converged electrostatic potentials
integer, intent(in) :: nleft

Number of repeated basis for left host to get converged electrostatic potentials
integer, intent(in) :: imix

Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
integer, intent(in) :: itdbry

Number of SCF steps to remember for the Broyden mixing
integer, intent(in) :: kpre
integer, intent(in) :: kshape

Exact treatment of WS cell
integer, intent(in) :: kte

Calculation of the total energy On/Off (1/0)
integer, intent(in) :: kvmad
integer, intent(in) :: kxc

Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer, intent(in) :: ishift
integer, intent(in) :: kforce

Calculation of the forces
integer, intent(in) :: idoldau

flag to perform LDA+U
integer, intent(in) :: itrunldau

Iteration index for LDA+U
integer, intent(in) :: ntldau

number of atoms on which LDA+U is applied
integer, intent(in) :: npolsemi

Number of poles for the semicore contour
integer, intent(in) :: n1semi

Number of energy points for the semicore contour
integer, intent(in) :: n2semi

Number of energy points for the semicore contour
integer, intent(in) :: n3semi

Number of energy points for the semicore contour
integer, intent(in) :: iesemicore
real(kind=dp), intent(in) :: ebotsemi
real(kind=dp), intent(in) :: emusemi
real(kind=dp), intent(in) :: tksemi

Temperature of semi-core contour
real(kind=dp), intent(in) :: fsemicore
real(kind=dp), intent(in) :: r_log
real(kind=dp), intent(in) :: emin

Energies needed in EMESHT
real(kind=dp), intent(in) :: emax

Energies needed in EMESHT
real(kind=dp), intent(in) :: tk

Temperature
real(kind=dp), intent(in) :: efermi

Fermi energy
real(kind=dp), intent(in) :: alat

Lattice constant in a.u.
real(kind=dp), intent(in) :: cpatol

Convergency tolerance for CPA-cycle
real(kind=dp), intent(in) :: mixing

Magnitude of the mixing parameter
real(kind=dp), intent(in) :: qbound

Convergence parameter for the potential
real(kind=dp), intent(in) :: fcm
real(kind=dp), intent(in) :: tolrdif

Tolerance for r<tolrdif (a.u.) to handle vir. atoms
logical, intent(in) :: linterface

If True a matching with semi-inifinite surfaces must be performed
logical, intent(in) :: lrhosym
character(len=10), intent(in) :: solver

Type of solver
character(len=80), intent(in) :: tmpdir
integer, intent(in) :: itmpdir
integer, intent(in) :: iltmp
integer, intent(in) :: ntotd
integer, intent(in) :: ncheb

Number of Chebychev pannels for the new solver
complex(kind=dp), intent(in) :: deltae

Energy difference for numerical derivative
integer, intent(in) :: special_straight_mixing
type(type_params), intent(inout) :: t_params