!-----------------------------------------------------------------------------------------!
! Copyright (c) 2018 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
! This file is part of Jülich KKR code and available as free software under the conditions!
! of the MIT license as expressed in the LICENSE.md file in more detail. !
!-----------------------------------------------------------------------------------------!
!------------------------------------------------------------------------------------
!> Summary: Module responsible for storing the input variables and primary arrays so that they are distributed via MPI processes.
!> Author: Philipp Ruessmann and many others ...
!> Previously this routine wrote unformatted files to disk, so that they
!> would be used by the different executables. Since the advent of the single
!> executable mode, this routine creates a copy of most of the variables in the program
!> as special `type` parameters. This are then used in the MPI communication, and
!> in the rest of the variables used in the code.
!------------------------------------------------------------------------------------
!> @note Jonatan Chico: 02.01.2018 Modifications to ensure compatibility for the removal of
!> the inc.p file. Also added the memory profiling calls to the allocation/deallocation
!> of the arrays.
!> @endnote
!------------------------------------------------------------------------------------
module mod_wunfiles
use :: mod_profiling
use :: mod_datatypes
use :: mod_constants, only: nsymaxd
use :: mod_bfield, only: type_bfield
implicit none
!-------------------------------------------------------------------------------
!> Summary: Type holding information of parameters for the communication of data
!> Author:
!> Category: communication, KKRhost
!> Deprecated: False
!> Type holding information of parameters for the communication of data
!-------------------------------------------------------------------------------
! define type that replace wunfiles here, later define bcast routine
type :: type_params
integer :: nscalars = 126
! .. Scalars
integer :: i1
integer :: nr !! Number of real space vectors rr
integer :: irm !! Maximum number of radial points
integer :: lly !! LLY!> 0 : apply Lloyds formula
integer :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
integer :: icc !! Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
integer :: igf !! Do not print or print (0/1) the KKRFLEX_* files
integer :: kte !! Calculation of the total energy On/Off (1/0)
integer :: kxc !! Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer :: naez !! Number of atoms in unit cell
integer :: lmax !! Maximum l component in wave function expansion
integer :: nref !! Number of diff. ref. potentials
integer :: lm2d !! (2*LMAX+1)**2
integer :: irid !! Shape functions parameters in non-spherical part
integer :: 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 :: kpre
integer :: nsra
integer :: nemb !! Number of sites added to the slab in 2D calculations to extend the structure left and right (down and up)
integer :: ncls !! Number of reference clusters
integer :: iend !! Number of nonzero gaunt coefficients
integer :: ncpa !! NCPA = 0/1 CPA flag
integer :: icst !! Number of Born approximation
integer :: imix !! Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
integer :: itab
integer :: lpot !! Maximum l component in potential expansion
integer :: npol !! Number of Matsubara Poles (EMESHT)
integer :: npnt1 !! number of E points (EMESHT) for the contour integration
integer :: npnt2 !! number of E points (EMESHT) for the contour integration
integer :: npnt3 !! number of E points (EMESHT) for the contour integration
integer :: itscf
integer :: iemxd !! Dimension for energy-dependent arrays
integer :: npotd !! (2*(KREL+KORBIT)+(1-(KREL+KORBIT))*NSPIND)*NATYP)
integer :: natyp !! Number of kinds of atoms in unit cell
integer :: ipand !! Number of panels in non-spherical part
integer :: ncleb !! Number of Clebsch-Gordon coefficients
integer :: nclsd !! Maximum number of different TB-clusters
integer :: nfund !! Shape functions parameters in non-spherical part
integer :: ngshd !! Shape functions parameters in non-spherical part
integer :: mmaxd !! 2*LMAX+1
integer :: nineq !! Number of ineq. positions in unit cell
integer :: nspin !! Counter for spin directions
integer :: kmrot !! 0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer :: iltmp
integer :: ncheb !! Number of Chebychev pannels for the new solver
integer :: ntotd
integer :: kvmad
integer :: irnsd !! Number of radial mesh points in (RMT,...,RWS)
integer :: knoco !! (0/1) Collinear/Non-collinear magnetism (even in non-relativistic non-spin-orbit case)
integer :: lmpot !! (LPOT+1)**2
integer :: nleft !! Number of repeated basis for left host to get converged electrostatic potentials
integer :: nright !! Number of repeated basis for right host to get converged electrostatic potentials
integer :: korbit !! Spin-orbit/non-spin-orbit (1/0) added to the Schroedinger or SRA equations. Works with FP. KREL and KORBIT cannot be both non-zero.
integer :: ntperd !! Parameter in broyden subroutines
integer :: ielast
integer :: nrmaxd !! NTOTD*(NCHEBD+1)
integer :: ishift
integer :: knosph !! Switch for spherical/non-spherical (0/1) program. Same obs. as for KREL applies.
integer :: kforce !! Calculation of the forces
integer :: itdbry !! Number of SCF steps to remember for the Broyden mixing
integer :: kshape !! Exact treatment of WS cell
integer :: nofgij !! number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer :: nspind !! KREL+(1-KREL)*(NSPIN+1)
integer :: irmind !! IRM-IRNSD
integer :: nspotd !! Number of potentials for storing non-sph. potentials
integer :: nembd1 !! NEMB+1
integer :: lmmaxd !! (KREL+KORBIT+1)(LMAX+1)^2
integer :: nembd2
integer :: naclsd !! Maximum number of atoms in a TB-cluster
integer :: lmaxd1
integer :: nsheld !! Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)
integer :: ncelld !! = naez in main0, could/should be replaced to make the code more understandable
integer :: lmxspd !! (2*LPOT+1)**2
integer :: nsymat
integer :: nprinc !! Number of atoms in one principal layer
integer :: n1semi !! Number of energy points for the semicore contour
integer :: n2semi !! Number of energy points for the semicore contour
integer :: n3semi !! Number of energy points for the semicore contour
integer :: invmod !! Inversion scheme
integer :: nqcalc
integer :: ntldau !! number of atoms on which LDA+U is applied
integer :: kpoibz !! Number of reciprocal space vectors
integer :: nsatypd !! (NATYP-1)*NSPIN+1
integer :: idoldau !! flag to perform LDA+U
integer :: nlayerd !! Number of principal layers (NAEZD/NPRINCD) used in the inversion routines (independent on NATYPD)
integer :: intervx !! Number of intervals in x-direction for k-net in IB of the BZ
integer :: intervy !! Number of intervals in y-direction for k-net in IB of the BZ
integer :: intervz !! Number of intervals in z-direction for k-net in IB of the BZ
integer :: nlbasis !! Number of basis layers of left host (repeated units)
integer :: nrbasis !! Number of basis layers of right host (repeated units)
integer :: wlength !! Word length for direct access files, compiler dependent ifort/others (1/4)
integer :: naezdpd
integer :: maxmesh
integer :: itmpdir
integer :: nspindd !! NSPIND-KORBIT
integer :: npan_eq !! Variables for the pannels for the new solver
integer :: npan_log !! Variables for the pannels for the new solver
integer :: scfsteps !! number of scf iterations
integer :: itcpamax !! Max. number of CPA iterations
integer :: natomimp !! Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer :: nmvecmax
integer :: npolsemi !! Number of poles for the semicore contour
integer :: natomimpd !! Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer :: itrunldau !! Iteration index for LDA+U
integer :: iesemicore
integer :: special_straight_mixing !!id to specify modified straight mixing scheme: 0=normal, 1=alternating mixing factor (i.e. reduced mixing factor in every odd iteration), 2=charge-neurality based mixing factor (former: 'alt mix' and 'spec mix')
real (kind=dp) :: tk !! Temperature
real (kind=dp) :: fcm
real (kind=dp) :: emin !! Energies needed in EMESHT
real (kind=dp) :: emax !! Energies needed in EMESHT
real (kind=dp) :: alat !! Lattice constant in a.u.
real (kind=dp) :: r_log
real (kind=dp) :: efold
real (kind=dp) :: denef
real (kind=dp) :: efermi !! Fermi energy
real (kind=dp) :: cpatol !! Convergency tolerance for CPA-cycle
real (kind=dp) :: mixing !! Magnitude of the mixing parameter
real (kind=dp) :: qbound !! Convergence parameter for the potential
real (kind=dp) :: tksemi !! Temperature of semi-core contour
real (kind=dp) :: chrgold
real (kind=dp) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp) :: lasterr
real (kind=dp) :: emusemi
real (kind=dp) :: ebotsemi
real (kind=dp) :: fsemicore
real (kind=dp) :: chrgsemicore
complex (kind=dp) :: deltae !! Energy difference for numerical derivative
logical :: lnc !! Coupled equations in two spins (switches true if KREL=1 or KORBIT=1 or KNOCO=1)
logical :: lrhosym
logical :: linterface !! If True a matching with semi-inifinite surfaces must be performed
character (len=10) :: solver !! Type of solver
character (len=80) :: tmpdir
! .. Arrays
complex (kind=dp), dimension (:), allocatable :: ez
complex (kind=dp), dimension (:), allocatable :: wez
complex (kind=dp), dimension (:, :), allocatable :: rc !! NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex (kind=dp), dimension (:, :), allocatable :: crel !! Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex (kind=dp), dimension (:, :), allocatable :: rrel !! Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex (kind=dp), dimension (:, :), allocatable :: phildau
complex (kind=dp), dimension (:, :, :), allocatable :: srrel
complex (kind=dp), dimension (:, :, :), allocatable :: drotq !! Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
complex (kind=dp), dimension (:, :, :), allocatable :: dsymll
complex (kind=dp), dimension (:, :, :, :, :), allocatable :: lefttinvll
complex (kind=dp), dimension (:, :, :, :, :), allocatable :: righttinvll
complex (kind=dp), dimension (:, :, :), allocatable :: mvevi
complex (kind=dp), dimension (:, :, :), allocatable :: mvevief
real (kind=dp), dimension (:), allocatable :: a !! Constants for exponential R mesh
real (kind=dp), dimension (:), allocatable :: b !! Constants for exponential R mesh
real (kind=dp), dimension (:), allocatable :: eu
real (kind=dp), dimension (:), allocatable :: edc
real (kind=dp), dimension (:), allocatable :: vbc !! Potential constants
real (kind=dp), dimension (:), allocatable :: zat !! Nuclear charge
real (kind=dp), dimension (:), allocatable :: rmt !! Muffin-tin radius of true system
real (kind=dp), dimension (:), allocatable :: rws !! Wigner Seitz radius
real (kind=dp), dimension (:), allocatable :: gsh
real (kind=dp), dimension (:), allocatable :: phi !! Phi angle for a non-collinear calculation
real (kind=dp), dimension (:), allocatable :: ueff !! input U parameter for each atom
real (kind=dp), dimension (:), allocatable :: jeff !! input J parameter for each atom
real (kind=dp), dimension (:), allocatable :: vref
real (kind=dp), dimension (:), allocatable :: conc !! Concentration of a given atom
real (kind=dp), dimension (:), allocatable :: theta !! Theta angle for a non-collinear calculation (don't confuse with thetas!)
real (kind=dp), dimension (:), allocatable :: volbz
real (kind=dp), dimension (:), allocatable :: qmtet !! \(\theta\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (:), allocatable :: qmphi !! \(\phi\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (:), allocatable :: rmtref !! Muffin-tin radius of reference system
real (kind=dp), dimension (:), allocatable :: rmtnew !! Adapted muffin-tin radius
real (kind=dp), dimension (:), allocatable :: denefat
real (kind=dp), dimension (:), allocatable :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (:), allocatable :: socscale !! Spin-orbit scaling
real (kind=dp), dimension (:), allocatable :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (:, :, :), allocatable :: vins !! Non-spherical part of the potential
real (kind=dp), dimension (:, :), allocatable :: rmesh !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (:, :), allocatable :: rr
real (kind=dp), dimension (:, :), allocatable :: drdi !! Derivative dr/di
real (kind=dp), dimension (:, :), allocatable :: cscl !! Speed of light scaling
real (kind=dp), dimension (:, :), allocatable :: cleb !! GAUNT coefficients (GAUNT)
real (kind=dp), dimension (:, :), allocatable :: rhoc
real (kind=dp), dimension (:, :), allocatable :: espv
real (kind=dp), dimension (:, :), allocatable :: rnew
real (kind=dp), dimension (:, :), allocatable :: visp !! Spherical part of the potential
real (kind=dp), dimension (:, :), allocatable :: vtrel !! potential (spherical part)
real (kind=dp), dimension (:, :), allocatable :: btrel !! magnetic field
real (kind=dp), dimension (:, :), allocatable :: ecore !! Core energies
real (kind=dp), dimension (:, :), allocatable :: rmrel !! radial mesh
real (kind=dp), dimension (:, :), allocatable :: ratom
real (kind=dp), dimension (:, :), allocatable :: rbasis !! Position of atoms in the unit cell in units of bravais vectors
real (kind=dp), dimension (:, :), allocatable :: socscl
real (kind=dp), dimension (:, :), allocatable :: volcub
real (kind=dp), dimension (:, :), allocatable :: rhoorb
real (kind=dp), dimension (:, :), allocatable :: rclsimp
real (kind=dp), dimension (:, :), allocatable :: drdirel !! derivative of radial mesh
real (kind=dp), dimension (:, :), allocatable :: ecorerel
real (kind=dp), dimension (:, :), allocatable :: cmomhost !! Charge moments of each atom of the (left/right) host
real (kind=dp), dimension (:, :), allocatable :: qmphitab
real (kind=dp), dimension (:, :), allocatable :: qmtettab
real (kind=dp), dimension (:, :), allocatable :: qmgamtab
real (kind=dp), dimension (:, :), allocatable :: r2drdirel !! \( r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}\) (r**2 * drdi)
real (kind=dp), dimension (:, :), allocatable :: rpan_intervall
real (kind=dp), dimension (:, :, :), allocatable :: rcls !! Real space position of atom in cluster
real (kind=dp), dimension (:, :, :), allocatable :: rrot
real (kind=dp), dimension (:, :, :), allocatable :: bzkp
real (kind=dp), dimension (:, :, :), allocatable :: thetas !! shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
real (kind=dp), dimension (:, :, :), allocatable :: thetasnew
real (kind=dp), dimension (:, :, :, :), allocatable :: r2nef
real (kind=dp), dimension (:, :, :, :), allocatable :: wldau !! potential matrix
real (kind=dp), dimension (:, :, :, :), allocatable :: rho2ns
real (kind=dp), dimension (:, :, :, :, :), allocatable :: uldau !! calculated Coulomb matrix elements (EREFLDAU)
integer, dimension (:), allocatable :: cls !! Cluster around atomic sites
integer, dimension (:), allocatable :: noq !! Number of diff. atom types located
integer, dimension (:), allocatable :: imt !! R point at MT radius
integer, dimension (:), allocatable :: irc !! R point for potential cutting
integer, dimension (:), allocatable :: nfu
integer, dimension (:), allocatable :: zrel !! atomic number (cast integer)
integer, dimension (:), allocatable :: lopt !! angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer, dimension (:), allocatable :: ipan !! Number of panels in non-MT-region
integer, dimension (:), allocatable :: iqat !! The site on which an atom is located on a given site
integer, dimension (:), allocatable :: icpa !! ICPA = 0/1 site-dependent CPA flag
integer, dimension (:), allocatable :: irns !! Position of atoms in the unit cell in units of bravais vectors
integer, dimension (:), allocatable :: irws !! R point at WS radius
integer, dimension (:), allocatable :: nsh1 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (:), allocatable :: nsh2 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (:), allocatable :: irmin !! Max R for spherical treatment
integer, dimension (:), allocatable :: ncore !! Number of core states
integer, dimension (:), allocatable :: nacls !! Number of atoms in cluster
integer, dimension (:), allocatable :: nofks
integer, dimension (:), allocatable :: loflm !! l of lm=(l,m) (GAUNT)
integer, dimension (:), allocatable :: kmesh
integer, dimension (:), allocatable :: itldau !! integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer, dimension (:), allocatable :: nshell !! Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer, dimension (:), allocatable :: iqcalc
integer, dimension (:), allocatable :: refpot !! Ref. pot. card at position
integer, dimension (:), allocatable :: ntcell !! Index for WS cell
integer, dimension (:), allocatable :: ixipol !! Constraint of spin pol.
integer, dimension (:), allocatable :: jwsrel !! index of the WS radius
integer, dimension (:), allocatable :: imaxsh
integer, dimension (:), allocatable :: atomimp
integer, dimension (:), allocatable :: hostimp
integer, dimension (:), allocatable :: irshift !! shift of the REL radial mesh with respect no NREL
integer, dimension (:), allocatable :: ijtabsh !! Linear pointer, assigns pair (i,j) to a shell in the array GS(*,*,*,NSHELD)
integer, dimension (:), allocatable :: npan_tot
integer, dimension (:), allocatable :: ijtabsym !! Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer, dimension (:), allocatable :: ijtabcalc !! Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer, dimension (:), allocatable :: npan_eq_at
integer, dimension (:), allocatable :: npan_log_at
integer, dimension (:), allocatable :: ijtabcalc_i
integer, dimension (:), allocatable :: qdos_atomselect
integer, dimension (:, :), allocatable :: ish
integer, dimension (:, :), allocatable :: jsh
integer, dimension (:, :), allocatable :: ilm_map
integer, dimension (:, :), allocatable :: ezoa !! EZ of atom at site in cluster
integer, dimension (:, :), allocatable :: atom !! Atom at site in cluster
integer, dimension (:, :), allocatable :: lmsp !! 0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer, dimension (:, :), allocatable :: icleb !! Pointer array
integer, dimension (:, :), allocatable :: lcore !! Angular momentum of core states
integer, dimension (:, :), allocatable :: ircut !! R points of panel borders
integer, dimension (:, :), allocatable :: kaoez !! Kind of atom at site in elem. cell
integer, dimension (:, :), allocatable :: nrrel
integer, dimension (:, :), allocatable :: lmsp1
integer, dimension (:, :), allocatable :: ifunm
integer, dimension (:, :), allocatable :: llmsp !! lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
integer, dimension (:, :), allocatable :: icheck
integer, dimension (:, :), allocatable :: ifunm1
integer, dimension (:, :), allocatable :: ititle
integer, dimension (:, :), allocatable :: nkcore
integer, dimension (:, :), allocatable :: kapcore
integer, dimension (:, :), allocatable :: ipan_intervall
integer, dimension (:, :, :), allocatable :: jend !! Pointer array for icleb()
integer, dimension (:, :, :), allocatable :: irrel
logical, dimension (:), allocatable :: vacflag
logical, dimension (:), allocatable :: symunitary !! unitary/antiunitary symmetry flag
logical, dimension (:), allocatable :: fixdir !! flag to control which directions should be kept fixed in noco calculation
!character (len=8), dimension (:), allocatable :: optc
!character (len=8), dimension (:), allocatable :: testc
character (len=124), dimension (:), allocatable :: txc
type (type_bfield) :: bfield
end type type_params
type (type_params), save :: t_params
contains
!-------------------------------------------------------------------------------
!> Summary: This routine takes the read parameters from the `inputcard` and stores them in the `t_params` type to be distributed via MPI
!> Author: Philipp Rüssmann and many others ...
!> Category: communication, input-output, KKRhost
!> Deprecated: False
!> This routine was oiginally meant to write unformated files to then
!> be read by other executables, now it does the same job via storing types instead
!> reducing I/O and allowing for MPI communication.
!-------------------------------------------------------------------------------
subroutine wunfiles(npol,npnt1,npnt2,npnt3,ielast,tk,emin,emax,ez,wez,efermi, &
npolsemi,n1semi,n2semi,n3semi,iesemicore,tksemi,ebotsemi,emusemi,fsemicore,vins,&
visp,vbc,vtrel,btrel,rmrel,drdirel,r2drdirel,zrel,jwsrel,irshift,itscf,scfsteps,&
cmomhost,ecore,lcore,ncore,qmtet,qmphi,qmphitab,qmtettab,qmgamtab,drotq,nsra, &
ins,natyp,naez,nineq,nref,nspin,ncls,icst,ipan,ircut,alat,zat,r,drdi,refpot, &
rmtref,vref,iend,jend,cleb,icleb,atom,cls,rcls,nacls,loflm,solver,socscl,cscl, &
icc,igf,nlbasis,nrbasis,ncpa,icpa,itcpamax,cpatol,rbasis,rr,ezoa,nshell,nsh1, &
nsh2,ijtabcalc,ijtabcalc_i,ish,jsh,ijtabsym,ijtabsh,nofgij,nqcalc,iqcalc,kmrot, &
kaoez,iqat,noq,conc,kmesh,maxmesh,nsymat,symunitary,rrot,dsymll,invmod,icheck, &
natomimp,ratom,atomimp,rc,crel,rrel,srrel,nrrel,irrel,lefttinvll,righttinvll, &
vacflag,a,b,ifunm,ifunm1,intervx,intervy,intervz,ititle,lmsp1,ntcell,thetas, &
lpot,lmpot,nright,nleft,linterface,imix,mixing,qbound,fcm,itdbry,irns,kpre, &
kshape,kte,kvmad,kxc,lambda_xc,txc,ishift,ixipol,lrhosym,kforce,lmsp,llmsp,rmt, &
rmtnew,rws,imt,irc,irmin,irws,nfu,hostimp,gsh,ilm_map,imaxsh,idoldau,itrunldau, &
ntldau,lopt,itldau,ueff,jeff,erefldau,uldau,wldau,phildau,iemxd,irmind,irm, &
nspotd,npotd,nembd1,lmmaxd,ipand,nembd2,lmax,ncleb,naclsd,nclsd,lm2d,lmaxd1, &
mmaxd,nr,nsheld,naezdpd,natomimpd,nspind,irid,nfund,ncelld,lmxspd,ngshd, &
krel,ntotd,ncheb,npan_log,npan_eq,npan_log_at,npan_eq_at,r_log,npan_tot,rnew, &
rpan_intervall,ipan_intervall,nspindd,thetasnew,socscale,tolrdif,lly,deltae, &
rclsimp,verbosity,MPI_scheme,special_straight_mixing,bfield)
! **********************************************************************
! * *
! * This subroutine is part of the MAIN0 program in the tbkkr package *
! * It writes out different unformatted files meant to provide the *
! * communication between the other parts (MAIN1a, 1b, 1c and 2) *
! * during an SCF cycle *
! * v.popescu, munich 2004 *
! * *
! **********************************************************************
use :: mod_types, only: t_inc, t_tgmat, t_lloyd, t_cpa
use :: mod_mympi, only: nranks, mpiatom, mpiadapt
use :: mod_runoptions, only: impurity_operator_only, relax_SpinAngle_Dirac, use_Chebychev_solver, use_qdos, &
write_cpa_projection_file, write_deci_tmat, write_gmat_file, write_green_host, write_green_imp, write_gref_file, &
write_kkrimp_input, write_lloyd_cdos_file, write_lloyd_dgref_file, write_lloyd_dtmat_file, write_lloyd_file, &
write_lloyd_g0tr_file, write_lloyd_tralpha_file, write_pkkr_input, write_pkkr_operators, write_tmat_file, decouple_spin_cheby
implicit none
! ..
! .. Scalar arguments
integer, intent (in) :: nr !! Number of real space vectors rr
integer, intent (in) :: irm !! Maximum number of radial points
integer, intent (in) :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
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) :: lly !! LLY!> 0 : apply Lloyds formula
integer, intent (in) :: kte !! Calculation of the total energy On/Off (1/0)
integer, intent (in) :: kxc !! Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer, intent (in) :: kpre
integer, intent (in) :: lpot !! Maximum l component in potential expansion
integer, intent (in) :: imix !! Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
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) :: lmax !! Maximum l component in wave function expansion
integer, intent (in) :: nref !! Number of diff. ref. potentials
integer, intent (in) :: naez !! Number of atoms in unit cell
integer, intent (in) :: irid !! 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) :: ncpa !! NCPA = 0/1 CPA flag
integer, intent (in) :: lm2d !! (2*LMAX+1)**2
integer, intent (in) :: nsra
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) :: kvmad
integer, intent (in) :: lmpot !! (LPOT+1)**2
integer, intent (in) :: ngshd !! Shape functions parameters in non-spherical part
integer, intent (in) :: mmaxd !! 2*LMAX+1
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) :: ipand !! Number of panels in non-spherical part
integer, intent (in) :: nclsd !! Maximum number of different TB-clusters
integer, intent (in) :: ncleb !! Number of Clebsch-Gordon coefficients
integer, intent (in) :: nfund !! Shape functions parameters in non-spherical part
integer, intent (in) :: iemxd !! Dimension for energy-dependent arrays
integer, intent (in) :: nineq !! Number of ineq. positions in unit cell
integer, intent (in) :: nspin !! Counter for spin directions
integer, intent (in) :: kmrot !! 0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer, intent (in) :: ntotd
integer, intent (in) :: ncheb !! Number of Chebychev pannels for the new solver
integer, intent (in) :: nleft !! Number of repeated basis for left host to get converged electrostatic potentials
integer, intent (in) :: nright !! Number of repeated basis for right host to get converged electrostatic potentials
integer, intent (in) :: itdbry !! Number of SCF steps to remember for the Broyden mixing
integer, intent (in) :: kshape !! Exact treatment of WS cell
integer, intent (in) :: ishift
integer, intent (in) :: ielast
integer, intent (in) :: kforce !! Calculation of the forces
integer, intent (in) :: ncelld !! Number of cells (shapes) in non-spherical part
integer, intent (in) :: lmxspd !! (2*LPOT+1)**2
integer, intent (in) :: irmind !! IRM-IRNSD
integer, intent (in) :: nspotd !! Number of potentials for storing non-sph. potentials
integer, intent (in) :: nembd1 !! NEMB+1
integer, intent (in) :: lmmaxd !! (KREL+KORBIT+1)(LMAX+1)^2
integer, intent (in) :: nembd2
integer, intent (in) :: naclsd !! Maximum number of atoms in a TB-cluster
integer, intent (in) :: lmaxd1
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) :: nsheld !! Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)
integer, intent (in) :: nsymat
integer, intent (in) :: invmod !! Inversion scheme
integer, intent (in) :: ntldau !! number of atoms on which LDA+U is applied
integer, intent (in) :: nqcalc
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) :: npan_eq !! Variables for the pannels for the new solver
integer, intent (in) :: naezdpd
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) :: nspindd !! NSPIND-KORBIT
integer, intent (in) :: maxmesh
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) :: idoldau !! flag to perform LDA+U
integer, intent (in) :: npolsemi !! Number of poles for the semicore contour
integer, intent (inout) :: scfsteps !! number of scf iterations
integer, intent (in) :: itcpamax !! Max. number of CPA iterations
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) :: npan_log !! Variables for the pannels for the new solver
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) :: itrunldau !! Iteration index for LDA+U
integer, intent (in) :: iesemicore
integer, intent (in) :: verbosity !! verbosity level for timings and output: 0=old default, 1,2,3 = timing and ouput verbosity level the same (low,medium,high)
integer, intent (in) :: MPI_scheme !!!! scheme for MPI parallelization: 0 = automatic (default), 1 = atoms, 2 = energies, 3 = select best of (1,2)
integer, intent (in) :: special_straight_mixing !!id to specify modified straight mixing scheme: 0=normal, 1=alternating mixing factor (i.e. reduced mixing factor in every odd iteration), 2=charge-neurality based mixing factor (former: 'alt mix' and 'spec mix')
! .. nembd2 = NAEZ+NEMB, lmaxd1=lmaxd+1, naezdpd=NAEZ/nprincd)
real (kind=dp), intent (in) :: tk !! Temperature
real (kind=dp), intent (in) :: fcm
real (kind=dp), intent (in) :: alat !! Lattice constant in a.u.
real (kind=dp), intent (inout) :: emin !! Energies needed in EMESHT
real (kind=dp), intent (in) :: emax !! Energies needed in EMESHT
real (kind=dp), intent (in) :: r_log
real (kind=dp), intent (in) :: efermi !! Fermi energy
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) :: tksemi !! Temperature of semi-core contour
real (kind=dp), intent (in) :: emusemi
real (kind=dp), intent (in) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp), intent (in) :: ebotsemi
real (kind=dp), intent (in) :: fsemicore
logical, intent (in) :: lrhosym
logical, intent (in) :: linterface !! If True a matching with semi-inifinite surfaces must be performed
character (len=10), intent (in) :: solver !! Type of solver
complex (kind=dp), intent (in) :: deltae !! Energy difference for numerical derivative
! ..
! .. Array arguments
complex (kind=dp), dimension (iemxd), intent (in) :: ez
complex (kind=dp), dimension (iemxd), intent (in) :: wez
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: rc !! NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: crel !! Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: rrel !! Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex (kind=dp), dimension (irm, natyp), intent (in) :: phildau
complex (kind=dp), dimension (lmmaxd, lmmaxd, naez), intent (in) :: drotq !! Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
complex (kind=dp), dimension (lmmaxd, lmmaxd, nsymaxd), intent (in) :: dsymll
complex (kind=dp), dimension (2, 2, lmmaxd), intent (in) :: srrel
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (in) :: lefttinvll
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (in) :: righttinvll
real (kind=dp), dimension (natyp), intent (in) :: a !! Constants for exponential R mesh
real (kind=dp), dimension (natyp), intent (in) :: b !! Constants for exponential R mesh
real (kind=dp), dimension (2), intent (in) :: vbc !! Potential constants
real (kind=dp), dimension (natyp), intent (in) :: zat !! Nuclear charge
real (kind=dp), dimension (natyp), intent (in) :: rmt !! Muffin-tin radius of true system
real (kind=dp), dimension (natyp), intent (in) :: rws !! Wigner Seitz radius
real (kind=dp), dimension (ngshd), intent (in) :: gsh
real (kind=dp), dimension (natyp), intent (in) :: conc !! Concentration of a given atom
real (kind=dp), dimension (nref), intent (in) :: vref
real (kind=dp), dimension (natyp), intent (in) :: ueff !! input U parameter for each atom
real (kind=dp), dimension (natyp), intent (in) :: jeff !! input J parameter for each atom
real (kind=dp), dimension (naez), intent (in) :: qmtet !! \( \theta\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (naez), intent (in) :: qmphi !! \( \phi\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (nref), intent (in) :: rmtref !! Muffin-tin radius of reference system
real (kind=dp), dimension (natyp), intent (in) :: rmtnew !! Adapted muffin-tin radius
real (kind=dp), dimension (natyp), intent (in) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (natyp), intent (in) :: socscale !! Spin-orbit scaling
real (kind=dp), dimension (natyp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (irm, natyp), intent (in) :: r !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (3, 0:nr), intent (in) :: rr
real (kind=dp), dimension (irm, natyp), intent (in) :: drdi !! Derivative dr/di
real (kind=dp), dimension (ncleb, 2), intent (in) :: cleb !! GAUNT coefficients (GAUNT)
! real (kind=dp), dimension(LMAXD1,NATYP), intent(in) :: CSCL !! Speed of light scaling
real (kind=dp), dimension (krel*lmax+1, krel*natyp+(1-krel)), intent (inout) :: cscl !! Speed of light scaling
real (kind=dp), dimension (ntotd*(ncheb+1), natyp), intent (in) :: rnew
real (kind=dp), dimension (irm, npotd), intent (in) :: visp !! Spherical part of the potential
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: VTREL !! potential (spherical part)
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: vtrel !! potential (spherical part)
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: BTREL !! magnetic field
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: btrel !! magnetic field
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: RMREL !! radial mesh
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: rmrel !! radial mesh
real (kind=dp), dimension (3, nsheld), intent (in) :: ratom
real (kind=dp), dimension (20, npotd), intent (in) :: ecore !! Core energies
real (kind=dp), dimension (3, nembd2), intent (in) :: rbasis !! Position of atoms in the unit cell in units of bravais vectors
! real (kind=dp), dimension(LMAXD1,NATYP), intent(in) :: SOCSCL
real (kind=dp), dimension (krel*lmax+1, krel*natyp+(1-krel)), intent (inout) :: socscl
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: DRDIREL !! derivative of radial mesh
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: drdirel
real (kind=dp), dimension (naez, 3), intent (in) :: qmphitab
real (kind=dp), dimension (naez, 3), intent (in) :: qmtettab
real (kind=dp), dimension (naez, 3), intent (in) :: qmgamtab
real (kind=dp), dimension (3, natomimpd), intent (in) :: rclsimp
real (kind=dp), dimension (lmpot, nembd1), intent (in) :: cmomhost !! Charge moments of each atom of the (left/right) host
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: R2DRDIREL !! \( r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}\) (r**2 * drdi)
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: r2drdirel
real (kind=dp), dimension (0:ntotd, natyp), intent (in) :: rpan_intervall
real (kind=dp), dimension (48, 3, nsheld), intent (in) :: rrot
real (kind=dp), dimension (3, naclsd, nclsd), intent (in) :: rcls !! Real space position of atom in cluster
real (kind=dp), dimension (irmind:irm, lmpot, nspotd), intent (in) :: vins !! Non-spherical part of the potential
real (kind=dp), dimension (irid, nfund, ncelld), intent (in) :: thetas !! shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
real (kind=dp), dimension (ntotd*(ncheb+1), nfund, ncelld), intent (in) :: thetasnew
real (kind=dp), dimension (mmaxd, mmaxd, nspind, natyp), intent (in) :: wldau !! potential matrix
real (kind=dp), dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp), intent (in) :: uldau !! calculated Coulomb matrix elements (EREFLDAU)
! ..
integer, dimension (naez), intent (in) :: noq !! Number of diff. atom types located
integer, dimension (natyp), intent (in) :: imt !! R point at MT radius
integer, dimension (natyp), intent (in) :: irc !! R point for potential cutting
integer, dimension (natyp), intent (in) :: nfu
integer, dimension (nembd2), intent (in) :: cls !! Cluster around atomic sites
integer, dimension (naez), intent (in) :: icpa !! ICPA = 0/1 site-dependent CPA flag
integer, dimension (natyp), intent (in) :: ipan !! Number of panels in non-MT-region
integer, dimension (natyp), intent (in) :: zrel !! atomic number (cast integer)
integer, dimension (natyp), intent (in) :: iqat !! The site on which an atom is located on a given site
integer, dimension (natyp), intent (in) :: lopt !! angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer, dimension (natyp), intent (in) :: irns !! Position of atoms in the unit cell in units of bravais vectors
integer, dimension (nsheld), intent (in) :: nsh1 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (nsheld), intent (in) :: nsh2 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (natyp), intent (in) :: irws !! R point at WS radius
integer, dimension (lm2d), intent (in) :: loflm !! l of lm=(l,m) (GAUNT)
integer, dimension (nclsd), intent (in) :: nacls !! Number of atoms in cluster
integer, dimension (iemxd), intent (in) :: kmesh
integer, dimension (npotd), intent (in) :: ncore !! Number of core states
integer, dimension (naez), intent (in) :: iqcalc
integer, dimension (natyp), intent (in) :: irmin !! Max R for spherical treatment
integer, dimension (natyp), intent (in) :: ntcell !! Index for WS cell
integer, dimension (natyp), intent (in) :: ixipol !! Constraint of spin pol.
integer, dimension (natyp), intent (in) :: jwsrel !! index of the WS radius
integer, dimension (natyp), intent (in) :: itldau !! integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cel
integer, dimension (nembd2), intent (in) :: refpot !! Ref. pot. card at position
integer, dimension (0:lmpot), intent (in) :: imaxsh
integer, dimension (0:nsheld), intent (in) :: nshell !! Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer, dimension (0:natyp), intent (in) :: hostimp
integer, dimension (natyp), intent (in) :: irshift !! shift of the REL radial mesh with respect no NREL
integer, dimension (nofgij), intent (in) :: ijtabsh !! Linear pointer, assigns pair (i,j) to a shell in the array GS(*,*,*,NSHELD)
integer, dimension (natomimpd), intent (in) :: atomimp
integer, dimension (natyp), intent (in) :: npan_tot
integer, dimension (nofgij), intent (in) :: ijtabsym !! Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer, dimension (nofgij), intent (in) :: ijtabcalc !! Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer, dimension (natyp), intent (in) :: npan_eq_at
integer, dimension (natyp), intent (in) :: npan_log_at
integer, dimension (nofgij), intent (in) :: ijtabcalc_i
integer, dimension (ngshd, 3), intent (in) :: ilm_map
integer, dimension (nsheld, 2*nsymaxd), intent (in) :: ish
integer, dimension (nsheld, 2*nsymaxd), intent (in) :: jsh
integer, dimension (naclsd, nembd2), intent (in) :: atom !! Atom at site in cluster
integer, dimension (naclsd, nembd2), intent (in) :: ezoa !! EZ of atom at site in cluster
integer, dimension (natyp, lmxspd), intent (in) :: lmsp !! 0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer, dimension (natyp, nfund), intent (in) :: llmsp !! lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
integer, dimension (lmxspd, natyp), intent (in) :: lmsp1
integer, dimension (natyp, lmxspd), intent (in) :: ifunm
integer, dimension (natyp, nembd2), intent (in) :: kaoez !! Kind of atom at site in elem. cell
integer, dimension (0:ipand, natyp), intent (in) :: ircut !! R points of panel borders
integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
integer, dimension (20, npotd), intent (in) :: lcore !! Angular momentum of core states
integer, dimension (2, lmmaxd), intent (in) :: nrrel
integer, dimension (naezdpd, naezdpd), intent (in) :: icheck
integer, dimension (lmxspd, natyp), intent (in) :: ifunm1
integer, dimension (20, npotd), intent (in) :: ititle
integer, dimension (0:ntotd, natyp), intent (in) :: ipan_intervall
integer, dimension (lmpot, 0:lmax, 0:lmax), intent (in) :: jend !! Pointer array for icleb()
integer, dimension (2, 2, lmmaxd), intent (in) :: irrel
logical, dimension (2), intent (in) :: vacflag
logical, dimension (nsymaxd), intent (in) :: symunitary !! unitary/antiunitary symmetry flag
character (len=124), dimension (6), intent (in) :: txc
! Non-collinear Bfield options
type (type_bfield), intent (in) :: bfield
! .. Local scalars
integer :: i1
integer :: ic, naclsmin, naclsmax, nqdos, irmdnew ! variables for t_inc filling
integer :: itmpdir, iltmp
real (kind=dp), dimension (natyp) :: phi
real (kind=dp), dimension (natyp) :: theta
character (len=80) :: tmpdir
! .. External Functions
itmpdir = 0
iltmp = 0
! put information about scf steps into t_inc
t_inc%i_iteration = itscf
t_inc%n_iteration = scfsteps
! put information for save_wavefun also in:
t_inc%nsra = nsra
irmdnew = 0
do i1 = 1, natyp
if (npan_tot(i1)*(ncheb+1)>irmdnew) then
irmdnew = npan_tot(i1)*(ncheb+1)
end if
end do
t_inc%irmdnew = irmdnew
! -------------------------------------------------------------------------
! itermdir
! -------------------------------------------------------------------------
if (relax_SpinAngle_Dirac) then
i1 = 0
emin = 0.0_dp
t_params%qmtet = qmtet
t_params%qmphi = qmphi
t_params%qmphitab = qmphitab
t_params%qmtettab = qmtettab
t_params%qmgamtab = qmgamtab
t_params%i1 = i1
t_params%emin = emin
t_params%drotq = drotq
end if
! -------------------------------------------------------------------------
! lda+u data in this file change
! -------------------------------------------------------------------------
if (idoldau==1) then
open (67, file='ldau.unformatted', form='unformatted')
write (67) itrunldau, wldau, uldau, phildau
close (67)
end if
! -------------------------------------------------------------------------
! nonco_angle file
! -------------------------------------------------------------------------
call read_angles(t_params, natyp, theta, phi)
! -------------------------------------------------------------------------
! fill t_inc type meant for simpler passing of basic parameter to other routines
! -------------------------------------------------------------------------
! find maximal cluster information (taken from main1b)
naclsmax = 1
do ic = 1, ncls
if (nacls(ic)>naclsmax) naclsmax = nacls(ic)
end do
! find NQDOS (taken from main1b)
if (use_qdos) then
open (67, file='qvec.dat')
read (67, *) nqdos
close (67)
else
nqdos = 1
end if
!--------------------------------------------------------------------------------
! t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc
!--------------------------------------------------------------------------------
! fill t_inc
t_inc%ielast = ielast
t_inc%nqdos = nqdos
t_inc%naclsmax = naclsmax
t_inc%nshell0 = nshell(0)
if (use_Chebychev_solver) t_inc%newsosol = .true.
if (decouple_spin_cheby) t_inc%nosoc = .true.
if (write_deci_tmat) t_inc%deci_out = .true.
!--------------------------------------------------------------------------------
! t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc t_inc
!--------------------------------------------------------------------------------
!--------------------------------------------------------------------------------
! writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags
!--------------------------------------------------------------------------------
! set logical switches in t_tgmat which control if tmat, gmat and gref are written to files or stored in memory
if (write_tmat_file) t_tgmat%tmat_to_file = .true.
if (write_gmat_file) t_tgmat%gmat_to_file = .true.
if (write_gref_file) t_tgmat%gref_to_file = .true.
if (write_cpa_projection_file) t_cpa%dmatproj_to_file = .true.
!--------------------------------------------------------------------------------
! bug bug bug bug bug
!--------------------------------------------------------------------------------
! in case of ASA DIRAC solver (KREL==1) then gmat file has to be written out otherwise something is going wrong.
if (krel>0) t_tgmat%gmat_to_file = .true.
! bug bug bug bug bug
! some special run options:
if (write_kkrimp_input) t_tgmat%tmat_to_file = .true. ! for KKRFLEX option tmat must be written to file
if (use_qdos) t_tgmat%gmat_to_file = .true. ! for qdos write gmat to file since it scales with NQDOS and can become huge
! set logical switches in t_lloyd which control if files are written to files or stored in memory
! if(write_tmat_file.or.write_lloyd_file)
if (write_lloyd_dtmat_file .or. write_lloyd_file) t_lloyd%dtmat_to_file = .true.
if (write_lloyd_tralpha_file .or. write_lloyd_file) t_lloyd%tralpha_to_file = .true.
if (write_lloyd_cdos_file .or. write_lloyd_file) t_lloyd%cdos_diff_lly_to_file = .true.
if (write_lloyd_dgref_file .or. write_lloyd_file) t_lloyd%dgref_to_file = .true.
if (write_lloyd_g0tr_file .or. write_lloyd_file) t_lloyd%g0tr_to_file = .true.
! set verbosity level in t_inc%i_write = 0,1,2 for default, verbose1, verbose2
t_inc%i_write = 0 ! default: write only output.000.txt and reset file after each iteration
if (verbosity==2) t_inc%i_write = 1 ! write on all processors but only the latest iteration
if (verbosity==3) t_inc%i_write = 2 ! write everything
! and t_inc_i_time for timing writeout
t_inc%i_time = 1 ! default: only timings from master, all iterations
if (verbosity==1) t_inc%i_time = 0 ! only timings from master, only the last iteration
if (verbosity==3) t_inc%i_time = 2 ! all timing files, all iterations
! writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags writeout flags
!--------------------------------------------------------------------------------
! MPI communication scheme
!--------------------------------------------------------------------------------
! set switch for MPIatom test option (see mod_types and mod_mympi)
! default values for MPIadapt and MPIatom
if (natyp<=ielast) then
! for more energy points than atoms we want energy parallelization
mpiatom = .false.
else
! for for a large number of atoms we want to use atom parallelization
! since this makes the k-loop and the atom loops slow
mpiatom = .true.
end if
mpiadapt = 1 ! 1 means check timings and then reshuffle ranks if necessary
! change default behaviour for the corresponding test flags are found
if (MPI_scheme==1) then
mpiatom = .true.
mpiadapt = 0 ! 0 means no change in communication scheme
end if
if (MPI_scheme==2) then
mpiatom = .false.
mpiadapt = 0
end if
if (MPI_scheme==3) then
mpiadapt = 2 ! 2 means force run with MPIatom then with MPIenerg and then compare to choose optimal
end if
! so far changing does not work yet, so turn this off always:
mpiadapt = 0
if (write_pkkr_input .or. write_green_host .or. write_green_imp .or. write_pkkr_operators) then ! fswrt
mpiatom = .true. ! fswrt
if (scfsteps>1) then ! fswrt
write (*, *) 'Warning: Setting SCFSTEPS=1 for FERMIOUT option' ! fswrt
scfsteps = 1 ! fswrt
end if ! fswrt
if (nranks>natyp) then ! fswrt
write (*, *) 'FERMIOUT/WRTGREEN/GREENIMP option chosen' ! fswrt
write (*, *) 'Nranks>NATYP', nranks, natyp ! fswrt
stop 'Please choose Nranks<=NATYP' ! fswrt
end if ! fswrt
naclsmin = minval(nacls(1:ncls)) ! fswrt
if (.not. write_green_imp .and. naclsmin<150) then ! fswrt
write (*, *) ' !!! WARNING !!!' ! fswrt
write (*, *) ' FERMIOUT/WRTGREEN option chosen' ! fswrt
write (*, *) ' minimal cluster size smaller than 150 atoms!!!' ! fswrt
write (*, *) ' should be increased to least 200-300 atoms' ! fswrt
end if ! fswrt
if (MPI_scheme==2) then ! fswrt
write (*, *) 'FERMIOUT/WRTGREEN/GREENIMP option chosen' ! fswrt
write (*, *) 'found unsupported test option MPIenerg' ! fswrt
stop 'Please choose MPIatom instead' ! fswrt
end if ! fswrt
if (write_pkkr_operators .and. write_pkkr_input) then ! fswrt
write (*, *) 'OPERATOR and FERMIOUT cannot be used together' ! fswrt
stop 'Please chose only one of the two' ! fswrt
end if ! fswrt
if (write_pkkr_operators .and. ielast/=1) then ! fswrt
write (*, *) 'OPERATOR option chosen' ! fswrt
write (*, *) 'energy contour should contain a single point' ! fswrt
write (*, *) 'on the real axis only' ! fswrt
stop 'Please correct energy contour' ! fswrt
end if ! fswrt
end if ! fswrt
if (.not. write_pkkr_operators .and. impurity_operator_only) then ! fswrt
write (*, *) 'test option "IMP_ONLY" can only be used' ! fswrt
write (*, *) 'in combination with option "OPERATOR"' ! fswrt
stop ! fswrt
end if ! fswrt
!--------------------------------------------------------------------------------
! Non-collinear magnetic field and constraining fields
!--------------------------------------------------------------------------------
! store magnetic field information
t_params%bfield = bfield
!--------------------------------------------------------------------------------
! MPI communication scheme
!--------------------------------------------------------------------------------
! all parameters are stored in t_params fomr mod_wunfiles
! first fill scalar values
call 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)
! initialize allocatable arrays
call init_t_params(t_params)
! now fill arrays that have just been allocated
call fill_t_params_arrays(t_params,iemxd,lmmaxd,naez,nembd1,nspindd, &
irmind,irm,lmpot,nspotd,npotd,natyp,nr,nembd2,nref,ncleb,nclsd,naclsd,nsheld, &
ngshd,nfund,irid,ncelld,mmaxd,lm2d,lmxspd,lmaxd1,nspind,ntotd,ncheb,ipand, &
lmax,nofgij,naezdpd,natomimpd,ez,wez,drotq,dsymll,lefttinvll,righttinvll,crel,&
rc,rrel,srrel,phildau,vins,visp,vbc,vtrel,btrel,socscale,drdirel,r2drdirel, &
rmrel,cmomhost,ecore,qmtet,qmphi,qmphitab,qmtettab,qmgamtab,zat,r,drdi,rmtref,&
vref,cleb,rcls,socscl,cscl,rbasis,rr,conc,rrot,ratom,a,b,thetas,rmt,rmtnew, &
rws,gsh,erefldau,ueff,jeff,uldau,wldau,rpan_intervall,rnew,thetasnew,lopt, &
itldau,irshift,jwsrel,zrel,lcore,ncore,ipan,ircut,jend,icleb,atom,cls,nacls, &
loflm,ezoa,kaoez,iqat,icpa,noq,kmesh,nshell,nsh1,nsh2,ijtabcalc,ijtabcalc_i, &
ijtabsym,ijtabsh,ish,jsh,iqcalc,icheck,atomimp,refpot,irrel,nrrel,ifunm1, &
ititle,lmsp1,ntcell,ixipol,irns,ifunm,llmsp,lmsp,imt,irc,irmin,irws,nfu, &
hostimp,ilm_map,imaxsh,npan_log,npan_eq,npan_log_at,npan_eq_at,npan_tot, &
ipan_intervall,symunitary,vacflag,txc,rclsimp,krel,lambda_xc)
! save information about the energy mesh
call save_emesh(ielast,ez,wez,emin,emax,iesemicore,fsemicore,npol,tk,npnt1, &
npnt2,npnt3,ebotsemi,emusemi,tksemi,npolsemi,n1semi,n2semi,n3semi,iemxd, &
t_params)
end subroutine wunfiles
!-------------------------------------------------------------------------------
!> Summary: Allocate initial parameters to be broadcasted via mpi
!> Author: Philipp Ruessmann
!> Category: memory-management, profiling, KKRhost
!> Deprecated: False
!> Allocate initial parameters to be broadcasted via mpi. allocate arrays, has to
!> be done after `bcast t_params_scalars` for myrank<>master otherwise are the parameters not set
!-------------------------------------------------------------------------------
subroutine init_t_params(t_params)
implicit none
type (type_params), intent (inout) :: t_params
integer :: i_stat
! -------------------------------------------------------------------------
! Allocate complex (kind=dp) arrays
! -------------------------------------------------------------------------
allocate (t_params%ez(t_params%iemxd), stat=i_stat) ! complex (kind=dp)
call memocc(i_stat, product(shape(t_params%ez))*kind(t_params%ez), 't_params%EZ', 'init_t_params')
allocate (t_params%wez(t_params%iemxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%wez))*kind(t_params%wez), 't_params%WEZ', 'init_t_params')
allocate (t_params%drotq(t_params%lmmaxd,t_params%lmmaxd,t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%drotq))*kind(t_params%drotq), 't_params%DROTQ', 'init_t_params')
allocate (t_params%dsymll(t_params%lmmaxd,t_params%lmmaxd,nsymaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%dsymll))*kind(t_params%dsymll), 't_params%DSYMLL', 'init_t_params')
allocate (t_params%lefttinvll(t_params%lmmaxd,t_params%lmmaxd,t_params%nembd1,t_params%nspindd,t_params%iemxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lefttinvll))*kind(t_params%lefttinvll), 't_params%LEFTTINVLL', 'init_t_params')
allocate (t_params%righttinvll(t_params%lmmaxd,t_params%lmmaxd,t_params%nembd1,t_params%nspindd,t_params%iemxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%righttinvll))*kind(t_params%righttinvll), 't_params%RIGHTTINVLL', 'init_t_params')
allocate (t_params%crel(t_params%lmmaxd,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%crel))*kind(t_params%crel), 't_params%CREL', 'init_t_params')
allocate (t_params%rc(t_params%lmmaxd,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rc))*kind(t_params%rc), 't_params%RC', 'init_t_params')
allocate (t_params%rrel(t_params%lmmaxd,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rrel))*kind(t_params%rrel), 't_params%RREL', 'init_t_params')
allocate (t_params%srrel(2,2,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%srrel))*kind(t_params%srrel), 't_params%SRREL', 'init_t_params')
allocate (t_params%phildau(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%phildau))*kind(t_params%phildau), 't_params%PHILDAU', 'init_t_params')
! -------------------------------------------------------------------------
! End of allocation of complex (kind=dp) arrays
! -------------------------------------------------------------------------
! -------------------------------------------------------------------------
! Allocate real (kind=dp) arrays
! -------------------------------------------------------------------------
allocate (t_params%vins(t_params%irmind:t_params%irm,t_params%lmpot,t_params%nspotd), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%vins))*kind(t_params%vins), 't_params%VINS', 'init_t_params')
allocate (t_params%visp(t_params%irm,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%visp))*kind(t_params%visp), 't_params%VISP', 'init_t_params')
allocate (t_params%vbc(2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%vbc))*kind(t_params%vbc), 't_params%VBC', 'init_t_params')
allocate (t_params%vtrel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%vtrel))*kind(t_params%vtrel), 't_params%VTREL', 'init_t_params')
allocate (t_params%btrel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%btrel))*kind(t_params%btrel), 't_params%BTREL', 'init_t_params')
allocate (t_params%socscale(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%socscale))*kind(t_params%socscale), 't_params%SOCSCALE', 'init_t_params')
allocate (t_params%lambda_xc(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lambda_xc))*kind(t_params%lambda_xc), 't_params%LAMBDA_XC', 'init_t_params')
allocate (t_params%drdirel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%drdirel))*kind(t_params%drdirel), 't_params%DRDIREL', 'init_t_params')
allocate (t_params%r2drdirel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%r2drdirel))*kind(t_params%r2drdirel), 't_params%R2DRDIREL', 'init_t_params')
allocate (t_params%rmrel(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rmrel))*kind(t_params%rmrel), 't_params%RMREL', 'init_t_params')
allocate (t_params%cmomhost(t_params%lmpot,t_params%nembd1), stat=i_stat)
call memocc(i_stat, product(shape(t_params%cmomhost))*kind(t_params%cmomhost), 't_params%CMOMHOST', 'init_t_params')
allocate (t_params%ecore(20,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ecore))*kind(t_params%ecore), 't_params%ECORE', 'init_t_params')
allocate (t_params%qmtet(t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%qmtet))*kind(t_params%qmtet), 't_params%QMTET', 'init_t_params')
allocate (t_params%qmphi(t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%qmphi))*kind(t_params%qmphi), 't_params%QMPHI', 'init_t_params')
allocate (t_params%qmphitab(t_params%naez,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%qmphitab))*kind(t_params%qmphitab), 't_params%QMPHITAB', 'init_t_params')
allocate (t_params%qmtettab(t_params%naez,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%qmtettab))*kind(t_params%qmtettab), 't_params%QMTETTAB', 'init_t_params')
allocate (t_params%qmgamtab(t_params%naez,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%qmgamtab))*kind(t_params%qmgamtab), 't_params%QMGAMTAB', 'init_t_params')
allocate (t_params%zat(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%zat))*kind(t_params%zat), 't_params%ZAT', 'init_t_params')
allocate (t_params%rmesh(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rmesh))*kind(t_params%rmesh), 't_params%RMESH', 'init_t_params')
allocate (t_params%drdi(t_params%irm,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%drdi))*kind(t_params%drdi), 't_params%DRDI', 'init_t_params')
allocate (t_params%rmtref(t_params%nref), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rmtref))*kind(t_params%rmtref), 't_params%RMTREF', 'init_t_params')
allocate (t_params%vref(t_params%nref), stat=i_stat)
call memocc(i_stat, product(shape(t_params%vref))*kind(t_params%vref), 't_params%VREF', 'init_t_params')
allocate (t_params%cleb(t_params%ncleb,2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%cleb))*kind(t_params%cleb), 't_params%CLEB', 'init_t_params')
allocate (t_params%rcls(3,t_params%naclsd,t_params%nclsd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rcls))*kind(t_params%rcls), 't_params%RCLS', 'init_t_params')
allocate (t_params%socscl(t_params%lmaxd1,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%socscl))*kind(t_params%socscl), 't_params%SOCSCL', 'init_t_params')
allocate (t_params%cscl(t_params%lmaxd1,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%cscl))*kind(t_params%cscl), 't_params%CSCL', 'init_t_params')
allocate (t_params%rbasis(3,t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rbasis))*kind(t_params%rbasis), 't_params%RBASIS', 'init_t_params')
allocate (t_params%rr(3,0:t_params%nr), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rr))*kind(t_params%rr), 't_params%RR', 'init_t_params')
allocate (t_params%conc(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%conc))*kind(t_params%conc), 't_params%CONC', 'init_t_params')
allocate (t_params%rrot(48,3,t_params%nsheld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rrot))*kind(t_params%rrot), 't_params%RROT', 'init_t_params')
allocate (t_params%ratom(3,t_params%nsheld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ratom))*kind(t_params%ratom), 't_params%RATOM', 'init_t_params')
allocate (t_params%a(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%a))*kind(t_params%a), 't_params%A', 'init_t_params')
allocate (t_params%b(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%b))*kind(t_params%b), 't_params%B', 'init_t_params')
allocate (t_params%thetas(t_params%irid,t_params%nfund,t_params%ncelld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%thetas))*kind(t_params%thetas), 't_params%THETAS', 'init_t_params')
allocate (t_params%rmt(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rmt))*kind(t_params%rmt), 't_params%RMT', 'init_t_params')
allocate (t_params%rmtnew(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rmtnew))*kind(t_params%rmtnew), 't_params%RMTNEW', 'init_t_params')
allocate (t_params%rws(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rws))*kind(t_params%rws), 't_params%RWS', 'init_t_params')
allocate (t_params%gsh(t_params%ngshd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%gsh))*kind(t_params%gsh), 't_params%GSH', 'init_t_params')
allocate (t_params%erefldau(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%erefldau))*kind(t_params%erefldau), 't_params%EREFLDAU', 'init_t_params')
allocate (t_params%ueff(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ueff))*kind(t_params%ueff), 't_params%UEFF', 'init_t_params')
allocate (t_params%jeff(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%jeff))*kind(t_params%jeff), 't_params%JEFF', 'init_t_params')
allocate (t_params%uldau(t_params%mmaxd,t_params%mmaxd,t_params%mmaxd,t_params%mmaxd,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%uldau))*kind(t_params%uldau), 't_params%ULDAU', 'init_t_params')
allocate (t_params%wldau(t_params%mmaxd,t_params%mmaxd,t_params%nspind,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%wldau))*kind(t_params%wldau), 't_params%WLDAU', 'init_t_params')
allocate (t_params%rpan_intervall(0:t_params%ntotd,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rpan_intervall))*kind(t_params%rpan_intervall), 't_params%RPAN_INTERVALL', 'init_t_params')
allocate (t_params%rnew(t_params%ntotd*(t_params%ncheb+1),t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rnew))*kind(t_params%rnew), 't_params%RNEW', 'init_t_params')
allocate (t_params%mvevi(t_params%natyp,3,t_params%nmvecmax), stat=i_stat)
call memocc(i_stat, product(shape(t_params%mvevi))*kind(t_params%mvevi), 't_params%MVEVI', 'init_t_params')
allocate (t_params%mvevief(t_params%natyp,3,t_params%nmvecmax), stat=i_stat)
call memocc(i_stat, product(shape(t_params%mvevief))*kind(t_params%mvevief), 't_params%MVEVIEF', 'init_t_params')
allocate (t_params%thetasnew(t_params%ntotd*(t_params%ncheb+1),t_params%nfund,t_params%ncelld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%thetasnew))*kind(t_params%thetasnew), 't_params%THETASNEW', 'init_t_params')
allocate (t_params%rho2ns(t_params%irm,t_params%lmpot,t_params%natyp,2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rho2ns))*kind(t_params%rho2ns), 't_params%RHO2NS', 'init_t_params')
allocate (t_params%r2nef(t_params%irm,t_params%lmpot,t_params%natyp,2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%r2nef))*kind(t_params%r2nef), 't_params%R2NEF', 'init_t_params')
allocate (t_params%rhoc(t_params%irm,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rhoc))*kind(t_params%rhoc), 't_params%RHOC', 'init_t_params')
allocate (t_params%denefat(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%denefat))*kind(t_params%denefat), 't_params%DENEFAT', 'init_t_params')
allocate (t_params%espv(0:t_params%lmaxd1,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%espv))*kind(t_params%espv), 't_params%ESPV', 'init_t_params')
allocate (t_params%edc(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%edc))*kind(t_params%edc), 't_params%EDC', 'init_t_params')
allocate (t_params%eu(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%eu))*kind(t_params%eu), 't_params%EU', 'init_t_params')
allocate (t_params%rhoorb(t_params%irm*t_params%krel+(1-t_params%krel),t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%rhoorb))*kind(t_params%rhoorb), 't_params%RHOORB', 'init_t_params')
allocate (t_params%ecorerel(t_params%krel*20+(1-t_params%krel),t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ecorerel))*kind(t_params%ecorerel), 't_params%ECOREREL', 'init_t_params')
allocate (t_params%rclsimp(3,t_params%natomimpd), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%rclsimp))*kind(t_params%rclsimp), 't_params%ECOREREL', 'init_t_params')
if (.not. allocated(t_params%theta)) then
allocate (t_params%theta(t_params%natyp), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%theta))*kind(t_params%theta), 't_params%THETA', 'init_t_params')
allocate (t_params%phi(t_params%natyp), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%phi))*kind(t_params%phi), 't_params%PHI', 'init_t_params')
allocate (t_params%fixdir(t_params%natyp), stat=i_stat) ! logical
call memocc(i_stat, product(shape(t_params%fixdir))*kind(t_params%fixdir), 't_params%fixdir', 'init_t_params')
end if
! -------------------------------------------------------------------------
! End of allocation of real (kind=dp) arrays
! -------------------------------------------------------------------------
! -------------------------------------------------------------------------
! Allocate the integer arrays
! -------------------------------------------------------------------------
allocate (t_params%lopt(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lopt))*kind(t_params%lopt), 't_params%LOPT', 'init_t_params')
allocate (t_params%itldau(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%itldau))*kind(t_params%itldau), 't_params%ITLDAU', 'init_t_params')
allocate (t_params%irshift(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irshift))*kind(t_params%irshift), 't_params%IRSHIFT', 'init_t_params')
allocate (t_params%jwsrel(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%jwsrel))*kind(t_params%jwsrel), 't_params%JWSREL', 'init_t_params')
allocate (t_params%zrel(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%zrel))*kind(t_params%zrel), 't_params%ZREL', 'init_t_params')
allocate (t_params%lcore(20,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lcore))*kind(t_params%lcore), 't_params%LCORE', 'init_t_params')
allocate (t_params%ncore(t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%npotd))*kind(t_params%npotd), 't_params%NPOTD', 'init_t_params')
allocate (t_params%ipan(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ipan))*kind(t_params%ipan), 't_params%IPAN', 'init_t_params')
allocate (t_params%ircut(0:t_params%ipand,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ircut))*kind(t_params%ircut), 't_params%IRCUT', 'init_t_params')
allocate (t_params%jend(t_params%lmpot,0:t_params%lmax,0:t_params%lmax), stat=i_stat)
call memocc(i_stat, product(shape(t_params%jend))*kind(t_params%jend), 't_params%JEND', 'init_t_params')
allocate (t_params%icleb(t_params%ncleb,4), stat=i_stat)
call memocc(i_stat, product(shape(t_params%icleb))*kind(t_params%icleb), 't_params%ICLEB', 'init_t_params')
allocate (t_params%atom(t_params%naclsd,t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%atom))*kind(t_params%atom), 't_params%ATOM', 'init_t_params')
allocate (t_params%cls(t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%cls))*kind(t_params%cls), 't_params%CLS', 'init_t_params')
allocate (t_params%nacls(t_params%nclsd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nacls))*kind(t_params%nacls), 't_params%NACLS', 'init_t_params')
allocate (t_params%loflm(t_params%lm2d), stat=i_stat)
call memocc(i_stat, product(shape(t_params%loflm))*kind(t_params%loflm), 't_params%LOFLM', 'init_t_params')
allocate (t_params%ezoa(t_params%naclsd,t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ezoa))*kind(t_params%ezoa), 't_params%EZOA', 'init_t_params')
allocate (t_params%kaoez(t_params%natyp,t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%kaoez))*kind(t_params%kaoez), 't_params%KAOEZ', 'init_t_params')
allocate (t_params%iqat(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%iqat))*kind(t_params%iqat), 't_params%IQAT', 'init_t_params')
allocate (t_params%icpa(t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%icpa))*kind(t_params%icpa), 't_params%ICPA', 'init_t_params')
allocate (t_params%noq(t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%noq))*kind(t_params%noq), 't_params%NOQ', 'init_t_params')
allocate (t_params%kmesh(t_params%iemxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%kmesh))*kind(t_params%kmesh), 't_params%KMESH', 'init_t_params')
allocate (t_params%nshell(0:t_params%nsheld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nshell))*kind(t_params%nshell), 't_params%NSHELL', 'init_t_params')
allocate (t_params%nsh1(t_params%nsheld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nsh1))*kind(t_params%nsh1), 't_params%NSH1', 'init_t_params')
allocate (t_params%nsh2(t_params%nsheld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nsh2))*kind(t_params%nsh2), 't_params%NSH2', 'init_t_params')
allocate (t_params%ijtabcalc(t_params%nofgij), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ijtabcalc))*kind(t_params%ijtabcalc), 't_params%IJTABCALC', 'init_t_params')
allocate (t_params%ijtabcalc_i(t_params%nofgij), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ijtabcalc_i))*kind(t_params%ijtabcalc_i), 't_params%IJTABCALC_I', 'init_t_params')
allocate (t_params%ijtabsym(t_params%nofgij), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ijtabsym))*kind(t_params%ijtabsym), 't_params%IJTABSYM', 'init_t_params')
allocate (t_params%ijtabsh(t_params%nofgij), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ijtabsh))*kind(t_params%ijtabsh), 't_params%IJTABSH', 'init_t_params')
allocate (t_params%ish(t_params%nsheld,2*nsymaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ish))*kind(t_params%ish), 't_params%ISH', 'init_t_params')
allocate (t_params%jsh(t_params%nsheld,2*nsymaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%jsh))*kind(t_params%jsh), 't_params%JSH', 'init_t_params')
allocate (t_params%iqcalc(t_params%naez), stat=i_stat)
call memocc(i_stat, product(shape(t_params%iqcalc))*kind(t_params%iqcalc), 't_params%IQCALC', 'init_t_params')
allocate (t_params%icheck(t_params%naezdpd,t_params%naezdpd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%icheck))*kind(t_params%icheck), 't_params%ICHECK', 'init_t_params')
allocate (t_params%atomimp(t_params%natomimpd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%atomimp))*kind(t_params%atomimp), 't_params%ATOMIMP', 'init_t_params')
allocate (t_params%refpot(t_params%nembd2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%refpot))*kind(t_params%refpot), 't_params%REFPOT', 'init_t_params')
allocate (t_params%irrel(2,2,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irrel))*kind(t_params%irrel), 't_params%IRREL', 'init_t_params')
allocate (t_params%nrrel(2,t_params%lmmaxd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nrrel))*kind(t_params%nrrel), 't_params%NRREL', 'init_t_params')
allocate (t_params%ifunm1(t_params%lmxspd,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ifunm1))*kind(t_params%ifunm1), 't_params%IFUNM1', 'init_t_params')
allocate (t_params%ititle(20,t_params%npotd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ititle))*kind(t_params%ititle), 't_params%ITITLE', 'init_t_params')
allocate (t_params%lmsp1(t_params%lmxspd,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lmsp1))*kind(t_params%lmsp1), 't_params%LMSP1', 'init_t_params')
allocate (t_params%ntcell(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ntcell))*kind(t_params%ntcell), 't_params%NTCELL', 'init_t_params')
allocate (t_params%ixipol(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ixipol))*kind(t_params%ixipol), 't_params%IXIPOL', 'init_t_params')
allocate (t_params%irns(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irns))*kind(t_params%irns), 't_params%IRNS', 'init_t_params')
allocate (t_params%ifunm(t_params%natyp,t_params%lmxspd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ifunm))*kind(t_params%ifunm), 't_params%IFUNM', 'init_t_params')
allocate (t_params%llmsp(t_params%natyp,t_params%nfund), stat=i_stat)
call memocc(i_stat, product(shape(t_params%llmsp))*kind(t_params%llmsp), 't_params%LLMSP', 'init_t_params')
allocate (t_params%lmsp(t_params%natyp,t_params%lmxspd), stat=i_stat)
call memocc(i_stat, product(shape(t_params%lmsp))*kind(t_params%lmsp), 't_params%LMSP', 'init_t_params')
allocate (t_params%imt(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%imt))*kind(t_params%imt), 't_params%IMT', 'init_t_params')
allocate (t_params%irc(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irc))*kind(t_params%irc), 't_params%IRC', 'init_t_params')
allocate (t_params%irmin(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irmin))*kind(t_params%irmin), 't_params%IRMIN', 'init_t_params')
allocate (t_params%irws(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%irws))*kind(t_params%irws), 't_params%IRWS', 'init_t_params')
allocate (t_params%nfu(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nfu))*kind(t_params%nfu), 't_params%NFU', 'init_t_params')
allocate (t_params%hostimp(0:t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%hostimp))*kind(t_params%hostimp), 't_params%HOSTIMP', 'init_t_params')
allocate (t_params%ilm_map(t_params%ngshd,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ilm_map))*kind(t_params%ilm_map), 't_params%ILM_MAP', 'init_t_params')
allocate (t_params%imaxsh(0:t_params%lmpot), stat=i_stat)
call memocc(i_stat, product(shape(t_params%imaxsh))*kind(t_params%imaxsh), 't_params%IMAXSH', 'init_t_params')
allocate (t_params%npan_log_at(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%npan_log_at))*kind(t_params%npan_log_at), 't_params%NPAN_LOG_AT', 'init_t_params')
allocate (t_params%npan_eq_at(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%npan_eq_at))*kind(t_params%npan_eq_at), 't_params%NPAN_EQ_AT', 'init_t_params')
allocate (t_params%npan_tot(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%npan_tot))*kind(t_params%npan_tot), 't_params%NPAN_EQ_AT', 'init_t_params')
allocate (t_params%ipan_intervall(0:t_params%ntotd,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%ipan_intervall))*kind(t_params%ipan_intervall), 't_params%IPAN_INTERVALL', 'init_t_params')
allocate (t_params%nkcore(20,t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%nkcore))*kind(t_params%nkcore), 't_params%NKCORE', 'init_t_params')
allocate (t_params%kapcore(20,t_params%npotd), stat=i_stat) ! INTEGER
call memocc(i_stat, product(shape(t_params%kapcore))*kind(t_params%kapcore), 't_params%KAPCORE', 'init_t_params')
if (.not. allocated(t_params%qdos_atomselect)) then
allocate (t_params%qdos_atomselect(t_params%natyp), stat=i_stat) ! INTEGER
call memocc(i_stat, product(shape(t_params%qdos_atomselect))*kind(t_params%qdos_atomselect), 't_params%qdos_atomselect', 'init_t_params')
end if
! -------------------------------------------------------------------------
! End of allocation of integer arrays
! -------------------------------------------------------------------------
! -------------------------------------------------------------------------
! Allocate the logical arrays
! -------------------------------------------------------------------------
allocate (t_params%symunitary(nsymaxd), stat=i_stat) ! LOGICALS
call memocc(i_stat, product(shape(t_params%symunitary))*kind(t_params%symunitary), 't_params%SYMUNITARY', 'init_t_params')
allocate (t_params%vacflag(2), stat=i_stat)
call memocc(i_stat, product(shape(t_params%vacflag))*kind(t_params%vacflag), 't_params%VACFLAG', 'init_t_params')
! -------------------------------------------------------------------------
! End allocation of logical arrays
! -------------------------------------------------------------------------
! -------------------------------------------------------------------------
! Allocate the character arrays
! -------------------------------------------------------------------------
allocate (t_params%txc(6), stat=i_stat) ! CHARACTER*124
call memocc(i_stat, product(shape(t_params%txc))*kind(t_params%txc), 't_params%TXC', 'init_t_params')
! if (.not. allocated(t_params%testc)) then
! allocate (t_params%testc(32), stat=i_stat)
! call memocc(i_stat, product(shape(t_params%testc))*kind(t_params%testc), 't_params%TESTC', 'init_t_params')
! allocate (t_params%optc(32), stat=i_stat) ! CHARACTER*8
! call memocc(i_stat, product(shape(t_params%optc))*kind(t_params%optc), 't_params%OPTC', 'init_t_params')
! end if
! -------------------------------------------------------------------------
! End allocation of character arrays
! -------------------------------------------------------------------------
if (.not. allocated(t_params%nofks)) then
allocate (t_params%bzkp(3,t_params%kpoibz,t_params%maxmesh), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%bzkp))*kind(t_params%bzkp), 't_params%BZKP', 'init_t_params')
allocate (t_params%volcub(t_params%kpoibz,t_params%maxmesh), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%volcub))*kind(t_params%volcub), 't_params%VOLCUB', 'init_t_params')
allocate (t_params%volbz(t_params%maxmesh), stat=i_stat) ! real (kind=dp)
call memocc(i_stat, product(shape(t_params%volbz))*kind(t_params%volbz), 't_params%VOLBZ', 'init_t_params')
allocate (t_params%nofks(t_params%maxmesh), stat=i_stat) ! integer
call memocc(i_stat, product(shape(t_params%nofks))*kind(t_params%nofks), 't_params%NOFKS', 'init_t_params')
end if
! -------------------------------------------------------------------------------
! Non-collinear magnetic field
! -------------------------------------------------------------------------------
if (.not. allocated(t_params%bfield%theta)) then
allocate (t_params%bfield%theta(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%theta))*kind(t_params%bfield%theta), 't_params%bfield%theta', 'init_t_params')
allocate (t_params%bfield%phi(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%phi))*kind(t_params%bfield%phi), 't_params%bfield%phi', 'init_t_params')
allocate (t_params%bfield%bfield(t_params%natyp,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%bfield))*kind(t_params%bfield%bfield), 't_params%bfield%bfield', 'init_t_params')
allocate (t_params%bfield%bfield_strength(t_params%natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%bfield_strength))*kind(t_params%bfield%bfield_strength), 't_params%bfield%bfield_strength', 'init_t_params')
allocate (t_params%bfield%bfield_constr(t_params%natyp,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%bfield_constr))*kind(t_params%bfield%bfield_constr), 't_params%bfield%bfield_constr', 'init_t_params')
allocate (t_params%bfield%mag_torque(t_params%natyp,3), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%mag_torque))*kind(t_params%bfield%mag_torque), 't_params%bfield%mag_torque', 'init_t_params')
allocate (t_params%bfield%thetallmat((t_params%lmax+1)**2,(t_params%lmax+1)**2,t_params%ntotd*(t_params%ncheb+1),t_params%ncelld), stat=i_stat)
call memocc(i_stat, product(shape(t_params%bfield%thetallmat ))*kind(t_params%bfield%thetallmat ), 't_params%bfield%thetallmat', 'init_t_params')
end if
end subroutine init_t_params
#ifdef CPP_MPI
!-------------------------------------------------------------------------------
!> Summary: Broadcast scalar parameters via MPI
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False !
!> Broadcast scalar parameters via MPI. Broadcast scalar parameters, deal with arrays later
!-------------------------------------------------------------------------------
subroutine bcast_t_params_scalars(t_params)
use :: mpi
use :: mod_mympi, only: master
implicit none
type (type_params), intent (inout) :: t_params
integer :: ierr
! integer :: myMPItype1
! integer, dimension(t_params%Nscalars) :: blocklen1
! integer, dimension(t_params%Nscalars) :: etype1
! integer(kind=MPI_ADDRESS_KIND) :: disp1(t_params%Nscalars), base
! !INTEGER
! call MPI_Get_address(t_params%IEMXD, disp1(1), ierr)
! call MPI_Get_address(t_params%IRMIND, disp1(2), ierr)
! call MPI_Get_address(t_params%IRM, disp1(3), ierr)
! call MPI_Get_address(t_params%LMPOT, disp1(4), ierr)
! call MPI_Get_address(t_params%NSPOTD, disp1(5), ierr)
! call MPI_Get_address(t_params%NPOTD, disp1(6), ierr)
! call MPI_Get_address(t_params%NATYP, disp1(7), ierr)
! call MPI_Get_address(t_params%NEMBD1, disp1(8), ierr)
! call MPI_Get_address(t_params%LMMAXD, disp1(9), ierr)
! call MPI_Get_address(t_params%NAEZ, disp1(10), ierr)
! call MPI_Get_address(t_params%IPAND, disp1(11), ierr)
! call MPI_Get_address(t_params%NEMBD2, disp1(12), ierr)
! call MPI_Get_address(t_params%NREF, disp1(13), ierr)
! call MPI_Get_address(t_params%LMAX, disp1(14), ierr)
! call MPI_Get_address(t_params%NCLEB, disp1(15), ierr)
! call MPI_Get_address(t_params%NACLSD, disp1(16), ierr)
! call MPI_Get_address(t_params%NCLSD, disp1(17), ierr)
! call MPI_Get_address(t_params%LM2D, disp1(18), ierr)
! call MPI_Get_address(t_params%LMAXD1, disp1(19), ierr)
! call MPI_Get_address(t_params%NR, disp1(20), ierr)
! call MPI_Get_address(t_params%NSHELD, disp1(21), ierr)
! call MPI_Get_address(t_params%NSYMAXD, disp1(22), ierr)
! call MPI_Get_address(t_params%NAEZDPD, disp1(23), ierr)
! call MPI_Get_address(t_params%NATOMIMPD, disp1(24), ierr)
! call MPI_Get_address(t_params%NOFGIJ, disp1(25), ierr)
! call MPI_Get_address(t_params%NSPIND, disp1(26), ierr)
! call MPI_Get_address(t_params%NSPINDD, disp1(27), ierr)
! call MPI_Get_address(t_params%IRID, disp1(28), ierr)
! call MPI_Get_address(t_params%NFUND, disp1(29), ierr)
! call MPI_Get_address(t_params%NCELLD, disp1(30), ierr)
! call MPI_Get_address(t_params%LMXSPD, disp1(31), ierr)
! call MPI_Get_address(t_params%NGSHD, disp1(32), ierr)
! call MPI_Get_address(t_params%KREL, disp1(33), ierr)
! call MPI_Get_address(t_params%MMAXD, disp1(34), ierr)
! call MPI_Get_address(t_params%IELAST, disp1(35), ierr)
! call MPI_Get_address(t_params%NPOL, disp1(36), ierr)
! call MPI_Get_address(t_params%NPNT1, disp1(37), ierr)
! call MPI_Get_address(t_params%NPNT2, disp1(38), ierr)
! call MPI_Get_address(t_params%NPNT3, disp1(39), ierr)
! call MPI_Get_address(t_params%ITSCF, disp1(40), ierr)
! call MPI_Get_address(t_params%SCFSTEPS, disp1(41), ierr)
! call MPI_Get_address(t_params%LLY, disp1(42), ierr)
! call MPI_Get_address(t_params%NSRA, disp1(43), ierr)
! call MPI_Get_address(t_params%INS, disp1(44), ierr)
! call MPI_Get_address(t_params%KORBIT, disp1(45), ierr)
! call MPI_Get_address(t_params%KNOCO, disp1(46), ierr)
! call MPI_Get_address(t_params%NINEQ, disp1(47), ierr)
! call MPI_Get_address(t_params%KNOSPH, disp1(48), ierr)
! call MPI_Get_address(t_params%NSPIN, disp1(49), ierr)
! call MPI_Get_address(t_params%IRNSD, disp1(50), ierr)
! call MPI_Get_address(t_params%NPRINC, disp1(51), ierr)
! call MPI_Get_address(t_params%NCLS, disp1(52), ierr)
! call MPI_Get_address(t_params%ICST, disp1(53), ierr)
! call MPI_Get_address(t_params%IEND, disp1(54), ierr)
! call MPI_Get_address(t_params%ICC, disp1(55), ierr)
! call MPI_Get_address(t_params%IGF, disp1(56), ierr)
! call MPI_Get_address(t_params%NLBASIS, disp1(57), ierr)
! call MPI_Get_address(t_params%NRBASIS, disp1(58), ierr)
! call MPI_Get_address(t_params%NCPA, disp1(59), ierr)
! call MPI_Get_address(t_params%ITCPAMAX, disp1(60), ierr)
! call MPI_Get_address(t_params%KMROT, disp1(61), ierr)
! call MPI_Get_address(t_params%MAXMESH, disp1(62), ierr)
! call MPI_Get_address(t_params%NSYMAT, disp1(63), ierr)
! call MPI_Get_address(t_params%NATOMIMP, disp1(64), ierr)
! call MPI_Get_address(t_params%INVMOD, disp1(65), ierr)
! call MPI_Get_address(t_params%NQCALC, disp1(66), ierr)
! call MPI_Get_address(t_params%INTERVX, disp1(67), ierr)
! call MPI_Get_address(t_params%INTERVY, disp1(68), ierr)
! call MPI_Get_address(t_params%INTERVZ, disp1(69), ierr)
! call MPI_Get_address(t_params%LPOT, disp1(70), ierr)
! call MPI_Get_address(t_params%NRIGHT, disp1(71), ierr)
! call MPI_Get_address(t_params%NLEFT, disp1(72), ierr)
! call MPI_Get_address(t_params%IMIX, disp1(73), ierr)
! call MPI_Get_address(t_params%ITDBRY, disp1(74), ierr)
! call MPI_Get_address(t_params%KPRE, disp1(75), ierr)
! call MPI_Get_address(t_params%KSHAPE, disp1(76), ierr)
! call MPI_Get_address(t_params%KTE, disp1(77), ierr)
! call MPI_Get_address(t_params%KVMAD, disp1(78), ierr)
! call MPI_Get_address(t_params%KXC, disp1(79), ierr)
! call MPI_Get_address(t_params%ISHIFT, disp1(80), ierr)
! call MPI_Get_address(t_params%KFORCE, disp1(81), ierr)
! call MPI_Get_address(t_params%IDOLDAU, disp1(82), ierr)
! call MPI_Get_address(t_params%ITRUNLDAU, disp1(83), ierr)
! call MPI_Get_address(t_params%NTLDAU, disp1(84), ierr)
! call MPI_Get_address(t_params%NPOLSEMI, disp1(85), ierr)
! call MPI_Get_address(t_params%N1SEMI, disp1(86), ierr)
! call MPI_Get_address(t_params%N2SEMI, disp1(87), ierr)
! call MPI_Get_address(t_params%N3SEMI, disp1(88), ierr)
! call MPI_Get_address(t_params%IESEMICORE, disp1(89), ierr)
! call MPI_Get_address(t_params%ITMPDIR, disp1(90), ierr)
! call MPI_Get_address(t_params%ILTMP, disp1(91), ierr)
! call MPI_Get_address(t_params%NCHEB, disp1(92), ierr)
! call MPI_Get_address(t_params%NTOTD, disp1(93), ierr)
! call MPI_Get_address(t_params%WLENGTH, disp1(94), ierr)
! call MPI_Get_address(t_params%NTPERD, disp1(95), ierr)
! !DOUBPLE PRECISION
! call MPI_Get_address(t_params%EBOTSEMI, disp1(96), ierr)
! call MPI_Get_address(t_params%EMUSEMI, disp1(97), ierr)
! call MPI_Get_address(t_params%TKSEMI, disp1(98), ierr)
! call MPI_Get_address(t_params%FSEMICORE, disp1(99), ierr)
! call MPI_Get_address(t_params%R_LOG, disp1(100), ierr)
! call MPI_Get_address(t_params%EMIN, disp1(101), ierr)
! call MPI_Get_address(t_params%EMAX, disp1(102), ierr)
! call MPI_Get_address(t_params%TK, disp1(103), ierr)
! call MPI_Get_address(t_params%EFERMI, disp1(104), ierr)
! call MPI_Get_address(t_params%ALAT, disp1(105), ierr)
! call MPI_Get_address(t_params%CPATOL, disp1(106), ierr)
! call MPI_Get_address(t_params%MIXING, disp1(107), ierr)
! call MPI_Get_address(t_params%QBOUND, disp1(108), ierr)
! call MPI_Get_address(t_params%FCM, disp1(109), ierr)
! call MPI_Get_address(t_params%LAMBDA_XC, disp1(110), ierr)
! call MPI_Get_address(t_params%TOLRDIF, disp1(111), ierr)
! call MPI_Get_address(t_params%EFOLD, disp1(112), ierr)
! call MPI_Get_address(t_params%CHRGOLD, disp1(113), ierr)
! !!complex (kind=dp)
! call MPI_Get_address(t_params%DELTAE, disp1(114), ierr)
! !LOGICAL
! call MPI_Get_address(t_params%LINTERFACE, disp1(115), ierr)
! call MPI_Get_address(t_params%LRHOSYM, disp1(116), ierr)
! !CHARACTER*10
! call MPI_Get_address(t_params%SOLVER, disp1(117), ierr)
! !CHARACTER*80
! call MPI_Get_address(t_params%TMPDIR, disp1(118), ierr)
! !INTEGER
! call MPI_Get_address(t_params%I1, disp1(119), ierr)
! call MPI_Get_address(t_params%NMVECMAX, disp1(120), ierr)
! call MPI_Get_address(t_params%ITAB, disp1(121), ierr)
! real (kind=dp)
! call MPI_Get_address(t_params%LASTERR, disp1(122), ierr)
! call MPI_Get_address(t_params%DENEF, disp1(123), ierr)
! call MPI_Get_address(t_params%CHRGSEMICORE, disp1(124), ierr)
! INTEGER
! call MPI_Get_address(t_params%NPAN_LOG , disp1(125), ierr)
! call MPI_Get_address(t_params%NPAN_EQ , disp1(126), ierr)
! base = disp1(1)
! disp1 = disp1 - base
! blocklen1(1:116)=1
! blocklen1(117)=10
! blocklen1(118)=80
! blocklen1(119:126)=1
! etype1(1:95) = MPI_INTEGER
! etype1(96:113) = MPI_DOUBLE_PRECISION
! etype1(114) = MPI_DOUBLE_COMPLEX
! etype1(115:116) = MPI_LOGICAL
! etype1(117:118) = MPI_CHARACTER
! etype1(119:121) = MPI_INTEGER
! etype1(122:124) = MPI_DOUBLE_PRECISION
! etype1(125:126) = MPI_INTEGER
! call MPI_Type_create_struct(t_params%Nscalars, blocklen1, disp1, &
! etype1, myMPItype1, ierr)
! if(ierr/=MPI_SUCCESS) stop 'Problem in create_mpimask_t_params'
! call MPI_Type_commit(myMPItype1, ierr)
! if(ierr/=MPI_SUCCESS) stop 'error comiting create_mpimsk_t_params'
! call MPI_Bcast(t_params%Nscalars, 1, myMPItype1, master,MPI_COMM_WORLD, ierr)
! if(ierr/=MPI_SUCCESS) stop 'error brodcasting t_params'
! call MPI_Type_free(myMPItype1, ierr)
! somehow this parameter gets overlooked in the communication, possibly a but somewhere, but for now this workaround does the job
! call MPI_Bcast(t_params%NCHEB, 1, MPI_INTEGER, master,MPI_COMM_WORLD, ierr)
! try bcast for every variables instead:
! integer
call mpi_bcast(t_params%iemxd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irmind, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irm, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmpot, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nspotd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npotd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%natyp, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nembd1, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmmaxd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%naez, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ipand, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nembd2, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nref, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmax, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncleb, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%naclsd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nclsd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lm2d, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmaxd1, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nr, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nsheld, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%naezdpd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%natomimpd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nofgij, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nspind, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nspindd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irid, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nfund, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncelld, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmxspd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ngshd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%krel, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%mmaxd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ielast, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npol, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npnt1, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npnt2, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npnt3, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itscf, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%scfsteps, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lly, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nsra, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ins, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%korbit, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%knoco, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nineq, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%knosph, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nspin, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irnsd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nprinc, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncls, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%icst, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%iend, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%icc, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%igf, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nlbasis, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nrbasis, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncpa, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itcpamax, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kmrot, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%maxmesh, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nsymat, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%natomimp, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%invmod, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nqcalc, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%intervx, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%intervy, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%intervz, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lpot, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nright, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nleft, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%imix, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itdbry, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kpre, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kshape, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kte, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kvmad, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kxc, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ishift, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kforce, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%idoldau, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itrunldau, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ntldau, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npolsemi, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%n1semi, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%n2semi, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%n3semi, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%iesemicore, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itmpdir, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%iltmp, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncheb, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ntotd, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%wlength, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ntperd, 1, mpi_integer, master, mpi_comm_world, ierr)
! forgot to bcast kpoibz?
call mpi_bcast(t_params%kpoibz, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%special_straight_mixing, 1, mpi_integer, master, mpi_comm_world, ierr)
! double precision
call mpi_bcast(t_params%ebotsemi, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%emusemi, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%tksemi, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%fsemicore, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%r_log, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%emin, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%emax, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%tk, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%efermi, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%alat, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%cpatol, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%mixing, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qbound, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%fcm, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%tolrdif, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%efold, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%chrgold, 1, mpi_double_precision, master, mpi_comm_world, ierr)
! double complex
call mpi_bcast(t_params%deltae, 1, mpi_double_complex, master, mpi_comm_world, ierr)
! logical
call mpi_bcast(t_params%linterface, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lrhosym, 1, mpi_logical, master, mpi_comm_world, ierr)
! character
call mpi_bcast(t_params%solver, 10, mpi_character, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%tmpdir, 80, mpi_character, master, mpi_comm_world, ierr)
! integer
call mpi_bcast(t_params%i1, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nmvecmax, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itab, 1, mpi_integer, master, mpi_comm_world, ierr)
! double precision
call mpi_bcast(t_params%lasterr, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%denef, 1, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%chrgsemicore, 1, mpi_double_precision, master, mpi_comm_world, ierr)
! integer
call mpi_bcast(t_params%npan_log, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npan_eq, 1, mpi_integer, master, mpi_comm_world, ierr)
! -------------------------------------------------------------------------
! Non-collinear magnetic field
! -------------------------------------------------------------------------
! logicals
call mpi_bcast(t_params%bfield%lbfield, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%lbfield_constr, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%lbfield_all, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%lbfield_trans, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%lbfield_mt, 1, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%ltorque, 1, mpi_logical, master, mpi_comm_world, ierr)
! integer
call mpi_bcast(t_params%bfield%ibfield, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%ibfield_constr, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%itscf0, 1, mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%itscf1, 1, mpi_integer, master, mpi_comm_world, ierr)
end subroutine bcast_t_params_scalars
!-------------------------------------------------------------------------------
!> Summary: Broadcast arrays via MPI
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Broadcast arrays via MP. Broadcast arrays from t_params
!-------------------------------------------------------------------------------
subroutine bcast_t_params_arrays(t_params)
use :: mpi
use :: mod_mympi, only: master
implicit none
type (type_params), intent (inout) :: t_params
integer :: ierr
! -------------------------------------------------------------------------
! complex (kind=dp) arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%ez, t_params%iemxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%wez, t_params%iemxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%drotq, t_params%lmmaxd*t_params%lmmaxd*t_params%naez, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%dsymll, t_params%lmmaxd*t_params%lmmaxd*nsymaxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lefttinvll, t_params%lmmaxd*t_params%lmmaxd*t_params%nembd1*t_params%nspindd*t_params%iemxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%righttinvll, t_params%lmmaxd*t_params%lmmaxd*t_params%nembd1*t_params%nspindd*t_params%iemxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%crel, t_params%lmmaxd*t_params%lmmaxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rc, t_params%lmmaxd*t_params%lmmaxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rrel, t_params%lmmaxd*t_params%lmmaxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%srrel, 2*2*t_params%lmmaxd, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%phildau, t_params%irm*t_params%natyp, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%mvevi, t_params%natyp*3*t_params%nmvecmax, mpi_double_complex, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%mvevief, t_params%natyp*3*t_params%nmvecmax, mpi_double_complex, master, mpi_comm_world, ierr)
! -------------------------------------------------------------------------
! real (kind=dp) arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%vins, ((t_params%irm-t_params%irmind+1)*t_params%lmpot*t_params%nspotd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%visp, (t_params%irm*t_params%npotd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%vbc, 2, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%vtrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%btrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%socscale, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lambda_xc, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%drdirel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%r2drdirel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmrel, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%cmomhost, (t_params%lmpot*t_params%nembd1), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ecore, (20*t_params%npotd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qmtet, (t_params%naez), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qmphi, (t_params%naez), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qmphitab, (t_params%naez*3), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qmtettab, (t_params%naez*3), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qmgamtab, (t_params%naez*3), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%zat, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmesh, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%drdi, (t_params%irm*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmtref, (t_params%nref), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%vref, (t_params%nref), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%cleb, (t_params%ncleb*2), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rcls, (3*t_params%naclsd*t_params%nclsd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%socscl, (t_params%lmaxd1*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%cscl, (t_params%lmaxd1*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rbasis, (3*t_params%nembd2), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rr, (3*(t_params%nr+1)), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%conc, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rrot, (48*3*t_params%nsheld), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ratom, (3*t_params%nsheld), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%a, t_params%natyp, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%b, t_params%natyp, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%thetas, (t_params%irid*t_params%nfund*t_params%ncelld), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmt, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rmtnew, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rws, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%gsh, (t_params%ngshd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%erefldau, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ueff, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%jeff, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%uldau, (t_params%mmaxd*t_params%mmaxd*t_params%mmaxd*t_params%mmaxd*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%wldau, (t_params%mmaxd*t_params%mmaxd*t_params%nspind*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rpan_intervall, ((t_params%ntotd+1)*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rnew, (t_params%ntotd*(t_params%ncheb+1)*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%thetasnew, (t_params%ntotd*(t_params%ncheb+1)*t_params%nfund*t_params%ncelld), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rho2ns, (t_params%irm*t_params%lmpot*t_params%natyp*2), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%r2nef, (t_params%irm*t_params%lmpot*t_params%natyp*2), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rhoc, (t_params%irm*t_params%npotd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%denefat, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%espv, (t_params%lmaxd1+1)*t_params%npotd, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%edc, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%eu, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rhoorb, (t_params%irm*t_params%krel+(1-t_params%krel)*t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ecorerel, (t_params%krel*20+(1-t_params%krel)*t_params%npotd), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%theta, t_params%natyp, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%phi, t_params%natyp, mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%rclsimp, 3*t_params%natomimpd, mpi_double_precision, master, mpi_comm_world, ierr)
! -------------------------------------------------------------------------
! INTEGERS arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%lopt, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%itldau, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irshift, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%jwsrel, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%zrel, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lcore, (20*t_params%npotd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ncore, (t_params%npotd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ipan, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ircut, ((t_params%ipand+1)*t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%jend, (t_params%lmpot*(t_params%lmax+1)*(t_params%lmax+1)), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%icleb, (t_params%ncleb*4), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%atom, (t_params%naclsd*t_params%nembd2), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%cls, (t_params%nembd2), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nacls, (t_params%nclsd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%loflm, (t_params%lm2d), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ezoa, (t_params%naclsd*t_params%nembd2), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kaoez, (t_params%natyp*t_params%nembd2), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%iqat, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%icpa, (t_params%naez), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%noq, (t_params%naez), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kmesh, (t_params%iemxd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nshell, ((t_params%nsheld+1)), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nsh1, (t_params%nsheld), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nsh2, (t_params%nsheld), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ijtabcalc, (t_params%nofgij), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ijtabcalc_i, (t_params%nofgij), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ijtabsym, (t_params%nofgij), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ijtabsh, (t_params%nofgij), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ish, (t_params%nsheld*2*nsymaxd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%jsh, (t_params%nsheld*2*nsymaxd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%iqcalc, (t_params%naez), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%icheck, (t_params%naezdpd*t_params%naezdpd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%atomimp, (t_params%natomimpd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%refpot, (t_params%nembd2), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irrel, (2*2*t_params%lmmaxd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nrrel, (2*t_params%lmmaxd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ifunm1, (t_params%lmxspd*t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ititle, (20*t_params%npotd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmsp1, (t_params%lmxspd*t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ntcell, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ixipol, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irns, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ifunm, (t_params%natyp*t_params%lmxspd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%llmsp, (t_params%natyp*t_params%nfund), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%lmsp, (t_params%natyp*t_params%lmxspd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%imt, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irc, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irmin, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%irws, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nfu, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%hostimp, ((t_params%natyp+1)), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ilm_map, (t_params%ngshd*3), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%imaxsh, ((t_params%lmpot+1)), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npan_log_at, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npan_eq_at, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%npan_tot, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ipan_intervall, ((t_params%ntotd+1)*t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%nkcore, (20*t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%kapcore, (20*t_params%npotd), mpi_integer, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%qdos_atomselect, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
! -------------------------------------------------------------------------
! LOGICAL arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%symunitary, nsymaxd, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%vacflag, 2, mpi_logical, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%fixdir, t_params%natyp, mpi_logical, master, mpi_comm_world, ierr)
! -------------------------------------------------------------------------
! CHARACTER arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%txc, 6*124, & ! 6 entries of length 124
mpi_character, master, mpi_comm_world, ierr) ! CHARACTER*124
!call mpi_bcast(t_params%testc, 32*8, & ! 32 entries of length 8
! mpi_character, master, mpi_comm_world, ierr) ! CHARACTER*8
!call mpi_bcast(t_params%optc, 32*8, & ! 32 entries of length 8
! mpi_character, master, mpi_comm_world, ierr) ! CHARACTER*8
! -------------------------------------------------------------------------
! K-points arrays
! -------------------------------------------------------------------------
call mpi_bcast(t_params%bzkp, (3*t_params%kpoibz*t_params%maxmesh), mpi_double_precision, master, mpi_comm_world, ierr) ! real (kind=dp)
call mpi_bcast(t_params%volcub, (t_params%kpoibz*t_params%maxmesh), mpi_double_precision, master, mpi_comm_world, ierr) ! real (kind=dp)
call mpi_bcast(t_params%volbz, (t_params%maxmesh), mpi_double_precision, master, mpi_comm_world, ierr) ! real (kind=dp)
call mpi_bcast(t_params%nofks, (t_params%maxmesh), mpi_integer, master, mpi_comm_world, ierr) ! integer
! -------------------------------------------------------------------------
! Non-collinear magnetic field
! -------------------------------------------------------------------------
call mpi_bcast(t_params%bfield%bfield, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%bfield_constr, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%bfield_strength, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%theta, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%phi, (t_params%natyp), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%bfield%mag_torque, (t_params%natyp*3), mpi_double_precision, master, mpi_comm_world, ierr)
if(t_params%bfield%lbfield) call mpi_bcast(t_params%bfield%thetallmat, ((t_params%lmax+1)**4*t_params%ntotd*(t_params%ncheb+1)*t_params%ncelld), mpi_double_precision, master, mpi_comm_world, ierr)
call mpi_bcast(t_params%ntcell, (t_params%natyp), mpi_integer, master, mpi_comm_world, ierr)
end subroutine bcast_t_params_arrays
#endif
!-------------------------------------------------------------------------------
!> Summary: Set the values of the `t_params` scalars with the input values
!> Author: Philipp Ruessmann
!> Category: initialization, communication, KKRhost
!> Deprecated: False
!> Set the values of the `t_params` scalars with the input values
!-------------------------------------------------------------------------------
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)
! fill scalars into t_params
implicit none
type (type_params), intent (inout) :: t_params
! ..
! .. Scalar arguments
integer, intent (in) :: nr !! Number of real space vectors rr
integer, intent (in) :: irm !! Maximum number of radial points
integer, intent (in) :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
integer, intent (in) :: lly !! LLY!> 0 : apply Lloyds formula
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) :: kte !! Calculation of the total energy On/Off (1/0)
integer, intent (in) :: kxc !! Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer, intent (in) :: nref !! Number of diff. ref. potentials
integer, intent (in) :: lm2d !! (2*LMAX+1)**2
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) :: irid !! Shape functions parameters in non-spherical part
integer, intent (in) :: lmax !! Maximum l component in wave function expansion
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) :: nsra
integer, intent (in) :: lpot !! Maximum l component in potential expansion
integer, intent (in) :: kpre
integer, intent (in) :: imix !! Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
integer, intent (in) :: ncpa !! NCPA = 0/1 CPA flag
integer, intent (in) :: naez !! Number of atoms in unit cell
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) :: iemxd !! Dimension for energy-dependent arrays
integer, intent (in) :: lmpot !! (LPOT+1)**2
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) :: ipand !! Number of panels in non-spherical part
integer, intent (in) :: ncleb !! Number of Clebsch-Gordon coefficients
integer, intent (in) :: nclsd !! Maximum number of different TB-clusters
integer, intent (in) :: nfund !! Shape functions parameters in non-spherical part
integer, intent (in) :: ngshd !! Shape functions parameters in non-spherical part
integer, intent (in) :: mmaxd !! 2*LMAX+1
integer, intent (in) :: nineq !! Number of ineq. positions in unit cell
integer, intent (in) :: nspin !! Counter for spin directions
integer, intent (in) :: kmrot !! 0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer, intent (in) :: ntotd
integer, intent (in) :: ncheb !! Number of Chebychev pannels for the new solver
integer, intent (in) :: kvmad
integer, intent (in) :: iltmp
integer, intent (in) :: nleft !! Number of repeated basis for left host to get converged electrostatic potentials
integer, intent (in) :: nright !! Number of repeated basis for right host to get converged electrostatic potentials
integer, intent (in) :: itdbry !! Number of SCF steps to remember for the Broyden mixing
integer, intent (in) :: kshape !! Exact treatment of WS cell
integer, intent (in) :: ishift
integer, intent (in) :: kforce !! Calculation of the forces
integer, intent (in) :: irmind !! IRM-IRNSD
integer, intent (in) :: nspotd !! Number of potentials for storing non-sph. potentials
integer, intent (in) :: nembd1 !! NEMB+1
integer, intent (in) :: lmmaxd !! (KREL+KORBIT+1)(LMAX+1)^2
integer, intent (in) :: nembd2
integer, intent (in) :: naclsd !! Maximum number of atoms in a TB-cluster
integer, intent (in) :: lmaxd1
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) :: 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) :: ncelld !! Number of cells (shapes) in non-spherical part
integer, intent (in) :: lmxspd !! (2*LPOT+1)**2
integer, intent (in) :: ielast
integer, intent (in) :: nsymat
integer, intent (in) :: invmod !! Inversion scheme
integer, intent (in) :: nqcalc
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) :: ntldau !! number of atoms on which LDA+U is applied
integer, intent (in) :: itmpdir
integer, intent (in) :: maxmesh
integer, intent (in) :: naezdpd
integer, intent (in) :: nspindd !! NSPIND-KORBIT
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) :: 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) :: idoldau !! flag to perform LDA+U
integer, intent (in) :: scfsteps !! number of scf iterations
integer, intent (in) :: itcpamax !! Max. number of CPA iterations
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) :: npolsemi !! Number of poles for the semicore contour
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) :: itrunldau !! Iteration index for LDA+U
integer, intent (in) :: iesemicore
integer, intent (in) :: special_straight_mixing
real (kind=dp), intent (in) :: tk !! Temperature
real (kind=dp), intent (in) :: fcm
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) :: alat !! Lattice constant in a.u.
real (kind=dp), intent (in) :: r_log
real (kind=dp), intent (in) :: tksemi !! Temperature of semi-core contour
real (kind=dp), intent (in) :: efermi !! Fermi energy
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) :: emusemi
real (kind=dp), intent (in) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp), intent (in) :: ebotsemi
real (kind=dp), intent (in) :: fsemicore
complex (kind=dp), intent (in) :: deltae !! Energy difference for numerical derivative
logical, intent (in) :: lrhosym
logical, intent (in) :: linterface !! If True a matching with semi-inifinite surfaces must be performed
character (len=10), intent (in) :: solver !! Type of solver
character (len=80), intent (in) :: tmpdir
! ..
! fill scalars:
! Integer
t_params%nr = nr
t_params%irm = irm
t_params%lly = lly
t_params%ins = ins
t_params%icc = icc
t_params%igf = igf
t_params%kte = kte
t_params%kxc = kxc
t_params%lm2d = lm2d
t_params%lpot = lpot
t_params%imix = imix
t_params%kpre = kpre
t_params%nsra = nsra
t_params%nref = nref
t_params%lmax = lmax
t_params%ncls = ncls
t_params%icst = icst
t_params%iend = iend
t_params%ncpa = ncpa
t_params%krel = krel
t_params%irid = irid
t_params%naez = naez
t_params%npol = npol
t_params%npnt1 = npnt1
t_params%npnt2 = npnt2
t_params%npnt3 = npnt3
t_params%npotd = npotd
t_params%natyp = natyp
t_params%itscf = itscf
t_params%nspin = nspin
t_params%nineq = nineq
t_params%iltmp = iltmp
t_params%ncheb = ncheb
t_params%ntotd = ntotd
t_params%ncheb = ncheb
t_params%lmpot = lmpot
t_params%kmrot = kmrot
t_params%kvmad = kvmad
t_params%ngshd = ngshd
t_params%mmaxd = mmaxd
t_params%iemxd = iemxd
t_params%lmpot = lmpot
t_params%ipand = ipand
t_params%ncleb = ncleb
t_params%nclsd = nclsd
t_params%nfund = nfund
t_params%nleft = nleft
t_params%nright = nright
t_params%itdbry = itdbry
t_params%kshape = kshape
t_params%ishift = ishift
t_params%kforce = kforce
t_params%irmind = irmind
t_params%nspotd = nspotd
t_params%nembd1 = nembd1
t_params%lmmaxd = lmmaxd
t_params%nembd2 = nembd2
t_params%naclsd = naclsd
t_params%lmaxd1 = lmaxd1
t_params%nsheld = nsheld
t_params%nofgij = nofgij
t_params%nspind = nspind
t_params%ncelld = ncelld
t_params%lmxspd = lmxspd
t_params%ielast = ielast
t_params%n1semi = n1semi
t_params%n2semi = n2semi
t_params%n3semi = n3semi
t_params%invmod = invmod
t_params%nqcalc = nqcalc
t_params%nsymat = nsymat
t_params%ntldau = ntldau
t_params%nlbasis = nlbasis
t_params%nrbasis = nrbasis
t_params%maxmesh = maxmesh
t_params%naezdpd = naezdpd
t_params%nspindd = nspindd
t_params%intervx = intervx
t_params%intervy = intervy
t_params%intervz = intervz
t_params%idoldau = idoldau
t_params%itmpdir = itmpdir
t_params%scfsteps = scfsteps
t_params%itcpamax = itcpamax
t_params%natomimp = natomimp
t_params%npolsemi = npolsemi
t_params%natomimpd = natomimpd
t_params%itrunldau = itrunldau
t_params%iesemicore = iesemicore
t_params%special_straight_mixing = special_straight_mixing
! Double precision
t_params%tk = tk
t_params%fcm = fcm
t_params%emin = emin
t_params%emax = emax
t_params%alat = alat
t_params%r_log = r_log
t_params%efermi = efermi
t_params%cpatol = cpatol
t_params%mixing = mixing
t_params%qbound = qbound
t_params%tksemi = tksemi
t_params%emusemi = emusemi
t_params%tolrdif = tolrdif
t_params%ebotsemi = ebotsemi
t_params%fsemicore = fsemicore
! Double complex
t_params%deltae = deltae
! Logical
t_params%lrhosym = lrhosym
t_params%linterface = linterface
! Character
t_params%solver = solver
t_params%tmpdir = tmpdir
t_params%nmvecmax = 4
end subroutine fill_t_params_scalars
!-------------------------------------------------------------------------------
!> Summary: Set the values of the t_params arrays with the input values of the arrays
!> Author: Who wrote this subroutine
!> Category: initialization, communication, KKRhost
!> Deprecated: False
!> Set the values of the t_params arrays with the input values of the arrays.
!> Fill arrays after they have been allocated in `init_t_params`
!-------------------------------------------------------------------------------
subroutine fill_t_params_arrays(t_params,iemxd,lmmaxd,naez,nembd1,nspindd, &
irmind,irm,lmpot,nspotd,npotd,natyp,nr,nembd2,nref,ncleb,nclsd,naclsd,nsheld, &
ngshd,nfund,irid,ncelld,mmaxd,lm2d,lmxspd,lmaxd1,nspind,ntotd,ncheb,ipand,lmax, &
nofgij,naezdpd,natomimpd,ez,wez,drotq,dsymll,lefttinvll,righttinvll,crel,rc, &
rrel,srrel,phildau,vins,visp,vbc,vtrel,btrel,socscale,drdirel,r2drdirel,rmrel, &
cmomhost,ecore,qmtet,qmphi,qmphitab,qmtettab,qmgamtab,zat,r,drdi,rmtref,vref, &
cleb,rcls,socscl,cscl,rbasis,rr,conc,rrot,ratom,a,b,thetas,rmt,rmtnew,rws,gsh, &
erefldau,ueff,jeff,uldau,wldau,rpan_intervall,rnew,thetasnew,lopt,itldau, &
irshift,jwsrel,zrel,lcore,ncore,ipan,ircut,jend,icleb,atom,cls,nacls,loflm,ezoa,&
kaoez,iqat,icpa,noq,kmesh,nshell,nsh1,nsh2,ijtabcalc,ijtabcalc_i,ijtabsym, &
ijtabsh,ish,jsh,iqcalc,icheck,atomimp,refpot,irrel,nrrel,ifunm1,ititle,lmsp1, &
ntcell,ixipol,irns,ifunm,llmsp,lmsp,imt,irc,irmin,irws,nfu,hostimp,ilm_map, &
imaxsh,npan_log,npan_eq,npan_log_at,npan_eq_at,npan_tot,ipan_intervall, &
symunitary,vacflag,txc,rclsimp,krel,lambda_xc)
! ..
implicit none
type (type_params), intent (inout) :: t_params
! ..
! .. Scalars for array dimensions
integer, intent (in) :: nr !! Number of real space vectors rr
integer, intent (in) :: irm !! Maximum number of radial points
integer, intent (in) :: lmax !! Maximum l component in wave function expansion
integer, intent (in) :: nref !! Number of diff. ref. potentials
integer, intent (in) :: naez !! Number of atoms in unit cell
integer, intent (in) :: irid !! Shape functions parameters in non-spherical part
integer, intent (in) :: lm2d !! (2*LMAX+1)**2
integer, intent (in) :: ncleb !! Number of Clebsch-Gordon coefficients
integer, intent (in) :: nclsd !! Maximum number of different TB-clusters
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) :: lmpot !! (LPOT+1)**2
integer, intent (in) :: ngshd !! Shape functions parameters in non-spherical part
integer, intent (in) :: nfund !! Shape functions parameters in non-spherical part
integer, intent (in) :: mmaxd !! 2*LMAX+1
integer, intent (in) :: ntotd
integer, intent (in) :: ncheb !! Number of Chebychev pannels for the new solver
integer, intent (in) :: ipand !! Number of panels in non-spherical part
integer, intent (in) :: iemxd !! Dimension for energy-dependent arrays
integer, intent (in) :: lmmaxd !! (KREL+KORBIT+1)(LMAX+1)^2
integer, intent (in) :: nembd1 !! NEMB+1
integer, intent (in) :: irmind !! IRM-IRNSD
integer, intent (in) :: nspotd !! Number of potentials for storing non-sph. potentials
integer, intent (in) :: nembd2
integer, intent (in) :: naclsd !! Maximum number of atoms in a TB-cluster
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) :: ncelld !! Number of cells (shapes) in non-spherical part
integer, intent (in) :: lmxspd !! (2*LPOT+1)**2
integer, intent (in) :: lmaxd1
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) :: naezdpd
integer, intent (in) :: npan_eq
integer, intent (in) :: npan_log
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) :: krel
! .. Array arguments
complex (kind=dp), dimension (iemxd), intent (in) :: ez
complex (kind=dp), dimension (iemxd), intent (in) :: wez
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: rc !! NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: crel !! Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (in) :: rrel !! Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex (kind=dp), dimension (irm, natyp), intent (in) :: phildau
complex (kind=dp), dimension (lmmaxd, lmmaxd, naez), intent (in) :: drotq !! Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
complex (kind=dp), dimension (2, 2, lmmaxd), intent (in) :: srrel
complex (kind=dp), dimension (lmmaxd, lmmaxd, nsymaxd), intent (in) :: dsymll
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (in) :: lefttinvll
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (in) :: righttinvll
real (kind=dp), dimension (natyp), intent (in) :: a !! Constants for exponential R mesh
real (kind=dp), dimension (natyp), intent (in) :: b !! Constants for exponential R mesh
real (kind=dp), dimension (2), intent (in) :: vbc !! Potential constants
real (kind=dp), dimension (natyp), intent (in) :: rmt !! Muffin-tin radius of true system
real (kind=dp), dimension (natyp), intent (in) :: rws !! Wigner Seitz radius
real (kind=dp), dimension (ngshd), intent (in) :: gsh
real (kind=dp), dimension (natyp), intent (in) :: zat !! Nuclear charge
real (kind=dp), dimension (natyp), intent (in) :: ueff !! input U parameter for each atom
real (kind=dp), dimension (natyp), intent (in) :: jeff !! input J parameter for each atom
real (kind=dp), dimension (natyp), intent (in) :: conc !! Concentration of a given atom
real (kind=dp), dimension (nref), intent (in) :: vref
real (kind=dp), dimension (naez), intent (in) :: qmtet !! \( \theta\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (naez), intent (in) :: qmphi !! \( \phi\) angle of the agnetization with respect to the z-axis
real (kind=dp), dimension (nref), intent (in) :: rmtref !! Muffin-tin radius of reference system
real (kind=dp), dimension (natyp), intent (in) :: rmtnew !! Adapted muffin-tin radius
real (kind=dp), dimension (natyp), intent (in) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (natyp), intent (in) :: socscale !! Spin-orbit scaling
real (kind=dp), dimension (natyp), intent (in) :: lambda_xc !! Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real (kind=dp), dimension (irm, natyp), intent (in) :: r !! Radial mesh ( in units a Bohr)
real (kind=dp), dimension (3, 0:nr), intent (in) :: rr !! Set of real space vectors (in a.u.)
real (kind=dp), dimension (ncleb, 2), intent (in) :: cleb !! GAUNT coefficients (GAUNT)
real (kind=dp), dimension (irm, natyp), intent (in) :: drdi !! Derivative dr/di
real (kind=dp), dimension (irm, npotd), intent (in) :: visp !! Spherical part of the potential
! real (kind=dp), dimension(LMAXD1,NATYP), intent(in) :: CSCL !! Speed of light scaling
real (kind=dp), dimension (krel*lmax+1, krel*natyp+(1-krel)), intent (inout) :: cscl !! Speed of light scaling
real (kind=dp), dimension (ntotd*(ncheb+1), natyp), intent (in) :: rnew
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: VTREL !! potential (spherical part)
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: vtrel !! potential (spherical part)
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: BTREL !! magnetic field
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: btrel !! magnetic field
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: RMREL !! radial mesh
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (inout) :: rmrel !! radial mesh
real (kind=dp), dimension (20, npotd), intent (in) :: ecore !! Core energies
real (kind=dp), dimension (3, nsheld), intent (in) :: ratom
real (kind=dp), dimension (3, nembd2), intent (in) :: rbasis !! Position of atoms in the unit cell in units of bravais vectors
! real (kind=dp), dimension(LMAXD1,NATYP), intent(in) :: SOCSCL
real (kind=dp), dimension (krel*lmax+1, krel*natyp+(1-krel)), intent (inout) :: socscl
real (kind=dp), dimension (3, natomimpd), intent (in) :: rclsimp
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: DRDIREL !! derivative of radial mesh
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: drdirel
real (kind=dp), dimension (naez, 3), intent (in) :: qmphitab
real (kind=dp), dimension (naez, 3), intent (in) :: qmtettab
real (kind=dp), dimension (naez, 3), intent (in) :: qmgamtab
real (kind=dp), dimension (lmpot, nembd1), intent (in) :: cmomhost !! Charge moments of each atom of the (left/right) host
! real (kind=dp), dimension(IRM,NATYP), intent(in) :: R2DRDIREL !! \( r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}\) (r**2 * drdi)
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: r2drdirel
real (kind=dp), dimension (0:ntotd, natyp), intent (in) :: rpan_intervall
real (kind=dp), dimension (3, naclsd, nclsd), intent (in) :: rcls !! Real space position of atom in cluster
real (kind=dp), dimension (48, 3, nsheld), intent (in) :: rrot
real (kind=dp), dimension (irmind:irm, lmpot, nspotd), intent (in) :: vins !! Non-spherical part of the potential
real (kind=dp), dimension (irid, nfund, ncelld), intent (in) :: thetas !! shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
real (kind=dp), dimension (ntotd*(ncheb+1), nfund, ncelld), intent (in) :: thetasnew
real (kind=dp), dimension (mmaxd, mmaxd, nspind, natyp), intent (in) :: wldau !! potential matrix
real (kind=dp), dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp), intent (in) :: uldau !! calculated Coulomb matrix elements (EREFLDAU)
! ..
integer, dimension (naez), intent (in) :: noq !! Number of diff. atom types located
integer, dimension (natyp), intent (in) :: imt !! R point at MT radius
integer, dimension (natyp), intent (in) :: irc !! R point for potential cutting
integer, dimension (natyp), intent (in) :: nfu
integer, dimension (nembd2), intent (in) :: cls !! Cluster around atomic sites
integer, dimension (natyp), intent (in) :: irws !! R point at WS radius
integer, dimension (natyp), intent (in) :: irns !! Position of atoms in the unit cell in units of bravais vectors
integer, dimension (natyp), intent (in) :: zrel !! atomic number (cast integer)
integer, dimension (natyp), intent (in) :: iqat !! The site on which an atom is located on a given site
integer, dimension (naez), intent (in) :: icpa !! ICPA = 0/1 site-dependent CPA flag
integer, dimension (natyp), intent (in) :: ipan !! Number of panels in non-MT-region
integer, dimension (natyp), intent (in) :: lopt !! angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer, dimension (nsheld), intent (in) :: nsh1 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (nsheld), intent (in) :: nsh2 !! Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer, dimension (nclsd), intent (in) :: nacls !! Number of atoms in cluster
integer, dimension (iemxd), intent (in) :: kmesh
integer, dimension (natyp), intent (in) :: irmin !! Max R for spherical treatment
integer, dimension (lm2d), intent (in) :: loflm !! l of lm=(l,m) (GAUNT)
integer, dimension (npotd), intent (in) :: ncore !! Number of core states
integer, dimension (naez), intent (in) :: iqcalc
integer, dimension (natyp), intent (in) :: itldau !! integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer, dimension (natyp), intent (in) :: jwsrel !! index of the WS radius
integer, dimension (natyp), intent (in) :: ntcell !! Index for WS cell
integer, dimension (natyp), intent (in) :: ixipol !! Constraint of spin pol.
integer, dimension (nembd2), intent (in) :: refpot !! Ref. pot. card at position
integer, dimension (0:nsheld), intent (in) :: nshell !! Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer, dimension (0:lmpot), intent (in) :: imaxsh
integer, dimension (natyp), intent (in) :: irshift
integer, dimension (natomimpd), intent (in) :: atomimp
integer, dimension (nofgij), intent (in) :: ijtabsh !! Linear pointer, assigns pair (i,j) to a shell in the array GS(*,*,*,NSHELD)
integer, dimension (0:natyp), intent (in) :: hostimp
integer, dimension (nofgij), intent (in) :: ijtabsym !! Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer, dimension (natyp), intent (in) :: npan_tot
integer, dimension (nofgij), intent (in) :: ijtabcalc !! Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer, dimension (natyp), intent (in) :: npan_eq_at
integer, dimension (natyp), intent (in) :: npan_log_at
integer, dimension (nofgij), intent (in) :: ijtabcalc_i
integer, dimension (ngshd, 3), intent (in) :: ilm_map
integer, dimension (nsheld, 2*nsymaxd), intent (in) :: ish
integer, dimension (nsheld, 2*nsymaxd), intent (in) :: jsh
integer, dimension (natyp, lmxspd), intent (in) :: lmsp !! 0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer, dimension (naclsd, nembd2), intent (in) :: atom !! Atom at site in cluster
integer, dimension (naclsd, nembd2), intent (in) :: ezoa !! EZ of atom at site in cluster
integer, dimension (ncleb, 4), intent (in) :: icleb !! Pointer array
integer, dimension (20, npotd), intent (in) :: lcore !! Angular momentum of core states
integer, dimension (2, lmmaxd), intent (in) :: nrrel
integer, dimension (natyp, nfund), intent (in) :: llmsp !! lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
integer, dimension (lmxspd, natyp), intent (in) :: lmsp1
integer, dimension (natyp, lmxspd), intent (in) :: ifunm
integer, dimension (0:ipand, natyp), intent (in) :: ircut !! R points of panel borders
integer, dimension (natyp, nembd2), intent (in) :: kaoez !! Kind of atom at site in elem. cell
integer, dimension (20, npotd), intent (in) :: ititle
integer, dimension (lmxspd, natyp), intent (in) :: ifunm1
integer, dimension (naezdpd, naezdpd), intent (in) :: icheck
integer, dimension (0:ntotd, natyp), intent (in) :: ipan_intervall
integer, dimension (lmpot, 0:lmax, 0:lmax), intent (in) :: jend !! Pointer array for icleb()
integer, dimension (2, 2, lmmaxd), intent (in) :: irrel
logical, dimension (2), intent (in) :: vacflag
logical, dimension (nsymaxd), intent (in) :: symunitary !! unitary/antiunitary symmetry flag
character (len=124), dimension (6), intent (in) :: txc
! ..
! fill arrays:
t_params%ez = ez
t_params%wez = wez
t_params%drotq = drotq
t_params%dsymll = dsymll
t_params%lefttinvll = lefttinvll
t_params%righttinvll = righttinvll
t_params%crel = crel
t_params%rc = rc
t_params%rrel = rrel
t_params%srrel = srrel
t_params%phildau = phildau
t_params%vins = vins
t_params%visp = visp
t_params%vbc = vbc
if (t_params%krel>0) t_params%vtrel = vtrel
if (t_params%krel>0) t_params%btrel = btrel
t_params%socscale = socscale
t_params%lambda_xc = lambda_xc
if (t_params%krel>0) t_params%drdirel = drdirel
if (t_params%krel>0) t_params%r2drdirel = r2drdirel
if (t_params%krel>0) t_params%rmrel = rmrel
t_params%cmomhost = cmomhost
t_params%ecore = ecore
t_params%qmtet = qmtet
t_params%qmphi = qmphi
t_params%qmphitab = qmphitab
t_params%qmtettab = qmtettab
t_params%qmgamtab = qmgamtab
t_params%zat = zat
t_params%rmesh = r
t_params%drdi = drdi
t_params%rmtref = rmtref
t_params%vref = vref
t_params%cleb = cleb
t_params%rcls = rcls
t_params%socscl = socscl
t_params%cscl = cscl
t_params%rbasis = rbasis
t_params%rr = rr
t_params%conc = conc
t_params%rrot = rrot
t_params%ratom = ratom
t_params%a = a
t_params%b = b
t_params%thetas = thetas
t_params%rmt = rmt
t_params%rmtnew = rmtnew
t_params%rws = rws
t_params%gsh = gsh
t_params%erefldau = erefldau
t_params%ueff = ueff
t_params%jeff = jeff
if (t_params%idoldau==1) t_params%uldau = uldau
t_params%wldau = wldau
t_params%rclsimp = rclsimp
t_params%rpan_intervall = rpan_intervall
t_params%rnew = rnew
t_params%thetasnew = thetasnew
t_params%lopt = lopt
t_params%itldau = itldau
t_params%irshift = irshift
t_params%jwsrel = jwsrel
t_params%zrel = zrel
t_params%lcore = lcore
t_params%ncore = ncore
t_params%ipan = ipan
t_params%ircut = ircut
t_params%jend = jend
t_params%icleb = icleb
t_params%atom = atom
t_params%cls = cls
t_params%nacls = nacls
t_params%loflm = loflm
t_params%ezoa = ezoa
t_params%kaoez = kaoez
t_params%iqat = iqat
t_params%icpa = icpa
t_params%noq = noq
t_params%kmesh = kmesh
t_params%nshell = nshell
t_params%nsh1 = nsh1
t_params%nsh2 = nsh2
t_params%ijtabcalc = ijtabcalc
t_params%ijtabcalc_i = ijtabcalc_i
t_params%ijtabsym = ijtabsym
t_params%ijtabsh = ijtabsh
t_params%ish = ish
t_params%jsh = jsh
t_params%iqcalc = iqcalc
t_params%icheck = icheck
t_params%atomimp = atomimp
t_params%refpot = refpot
t_params%irrel = irrel
t_params%nrrel = nrrel
t_params%ifunm1 = ifunm1
t_params%ititle = ititle
t_params%lmsp1 = lmsp1
t_params%ntcell = ntcell
t_params%ixipol = ixipol
t_params%irns = irns
t_params%ifunm = ifunm
t_params%llmsp = llmsp
t_params%lmsp = lmsp
t_params%imt = imt
t_params%irc = irc
t_params%irmin = irmin
t_params%irws = irws
t_params%nfu = nfu
t_params%hostimp = hostimp
t_params%ilm_map = ilm_map
t_params%imaxsh = imaxsh
t_params%npan_log = npan_log
t_params%npan_eq = npan_eq
t_params%npan_log_at = npan_log_at
t_params%npan_eq_at = npan_eq_at
t_params%npan_tot = npan_tot
t_params%ipan_intervall = ipan_intervall
t_params%symunitary = symunitary
t_params%vacflag = vacflag
t_params%txc = txc
t_params%ntotd = ntotd
end subroutine fill_t_params_arrays
!-------------------------------------------------------------------------------
!> Summary: Set the values of the local variables according to the stored `t_params` so that they can be passed between different control modules, specifically for `main1a`
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Set the values of the local variables according to the stored `t_params`
!> so that they can be passed between different control modules, specifically for `main1a`
!-------------------------------------------------------------------------------
subroutine get_params_1a(t_params,ipand,natypd,irmd,naclsd,ielast,nclsd,nrefd, &
ncleb,nembd,naezd,lm2d,nsra,ins,nspin,icst,ipan,ircut,lmax,ncls,nineq,idoldau, &
lly,krel,atom,cls,icleb,loflm,nacls,refpot,irws,iend,ez,vins,irmin,itmpdir, &
iltmp,alat,drdi,rmesh,zat,rcls,iemxd,visp,rmtref,vref,cleb,cscl,socscale, &
socscl,erefldau,ueff,jeff,solver,tmpdir,deltae,tolrdif,npan_log,npan_eq,ncheb, &
npan_tot,ipan_intervall,rpan_intervall,rnew,ntotd,nrmaxd,r_log,ntldau,itldau, &
lopt,vtrel,btrel,drdirel,r2drdirel,rmrel,irmind,lmpot,nspotd,npotd,jwsrel,zrel, &
itscf,natomimpd,natomimp,atomimp,iqat,naez,natyp,nref)
! get relevant parameters from t_params
! ..
#ifdef CPP_MPI
use :: mpi
#endif
implicit none
type (type_params), intent (in) :: t_params
integer, intent (in) :: irmd !! Maximum number of radial points
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) :: nembd !! Number of 'embedding' positions
integer, intent (in) :: lm2d !! (2*LMAX+1)**2
integer, intent (in) :: nclsd !! Maximum number of different TB-clusters
integer, intent (in) :: ncleb !! Number of Clebsch-Gordon coefficients
integer, intent (in) :: ntotd
integer, intent (in) :: ipand !! Number of panels in non-spherical part
integer, intent (in) :: iemxd !! Dimension for energy-dependent arrays
integer, intent (in) :: lmpot !! (LPOT+1)**2
integer, intent (in) :: npotd !! (2*(KREL+KORBIT)+(1-(KREL+KORBIT))*NSPIND)*NATYP)
integer, intent (in) :: naclsd !! Maximum number of atoms in a TB-cluster
integer, intent (in) :: nrmaxd
integer, intent (in) :: irmind !! IRM-IRNSD
integer, intent (in) :: nspotd !! Number of potentials for storing non-sph. potentials
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 (inout) :: lly !! LLY!> 0 : apply Lloyds formula
integer, intent (inout) :: ins !! 0 (MT), 1(ASA), 2(Full Potential)
integer, intent (inout) :: nsra
integer, intent (inout) :: lmax !! Maximum l component in wave function expansion
integer, intent (in) :: nrefd !! Number of diff. ref. potentials
integer, intent (out) :: nref !! Number of diff. ref. potentials
integer, intent (inout) :: icst !! Number of Born approximation
integer, intent (inout) :: ncls !! Number of reference clusters
integer, intent (inout) :: iend !! Number of nonzero gaunt coefficients
integer, intent (in) :: naezd !! Number of atoms in unit cell
integer, intent (out) :: naez !! Number of atoms in unit cell
integer, intent (in) :: natypd !! Number of kinds of atoms in unit cell
integer, intent (out) :: natyp !! Number of kinds of atoms in unit cell
integer, intent (inout) :: nspin !! Counter for spin directions
integer, intent (inout) :: nineq !! Number of ineq. positions in unit cell
integer, intent (inout) :: iltmp
integer, intent (inout) :: itscf
integer, intent (inout) :: ncheb !! Number of Chebychev pannels for the new solver
integer, intent (inout) :: ntldau !! number of atoms on which LDA+U is applied
integer, intent (inout) :: ielast
integer, intent (inout) :: itmpdir
integer, intent (inout) :: idoldau !! flag to perform LDA+U
integer, intent (inout) :: natomimp !! Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer, dimension (naezd+nembd), intent (inout) :: cls !! Cluster around atomic sites
integer, dimension (natypd), intent (inout) :: lopt !! angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer, dimension (natypd), intent (inout) :: irws !! R point at WS radius
integer, dimension (natypd), intent (inout) :: ipan !! Number of panels in non-MT-region
integer, dimension (natypd), intent (inout) :: zrel !! atomic number (cast integer)
integer, dimension (natypd), intent (inout) :: iqat !! The site on which an atom is located on a given site
integer, dimension (lm2d), intent (inout) :: loflm !! l of lm=(l,m) (GAUNT)
integer, dimension (natypd), intent (inout) :: irmin !! Max R for spherical treatment
integer, dimension (nclsd), intent (inout) :: nacls !! Number of atoms in cluster
integer, dimension (naezd+nembd), intent (inout) :: refpot !! Ref. pot. card at position
integer, dimension (natypd), intent (inout) :: itldau !! integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer, dimension (natypd), intent (inout) :: jwsrel !! index of the WS radius
integer, dimension (natypd), intent (inout) :: npan_eq
integer, dimension (natypd), intent (inout) :: npan_log
integer, dimension (natypd), intent (inout) :: npan_tot
integer, dimension (natomimpd), intent (inout) :: atomimp
integer, dimension (naclsd, naezd+nembd), intent (inout) :: atom !! Atom at site in cluster
integer, dimension (ncleb, 4), intent (inout) :: icleb !! Pointer array
integer, dimension (0:ipand, natypd), intent (inout) :: ircut !! R points of panel borders
integer, dimension (0:ntotd, natypd), intent (inout) :: ipan_intervall
real (kind=dp), intent (inout) :: alat !! Lattice constant in a.u.
real (kind=dp), intent (inout) :: r_log
real (kind=dp), intent (inout) :: tolrdif !! Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real (kind=dp), dimension (natypd), intent (inout) :: zat !! Nuclear charge
real (kind=dp), dimension (nrefd), intent (inout) :: vref
real (kind=dp), dimension (natypd), intent (inout) :: ueff !! input U parameter for each atom
real (kind=dp), dimension (natypd), intent (inout) :: jeff !! input J parameter for each atom
real (kind=dp), dimension (nrefd), intent (inout) :: rmtref !! Muffin-tin radius of reference system
real (kind=dp), dimension (natypd), intent (inout) :: erefldau !! the energies of the projector's wave functions (REAL)
real (kind=dp), dimension (natypd), intent (inout) :: socscale !! Spin-orbit scaling
real (kind=dp), dimension (ncleb, 2), intent (inout) :: cleb !! GAUNT coefficients (GAUNT)
real (kind=dp), dimension (irmd, npotd), intent (inout) :: visp !! Spherical part of the potential
real (kind=dp), dimension (irmd, natypd), intent (inout) :: drdi !! Derivative dr/di
real (kind=dp), dimension (nrmaxd, natypd), intent (inout) :: rnew
real (kind=dp), dimension (krel*lmax+1, krel*natypd+(1-krel)), intent (inout) :: cscl !! Speed of light scaling
real (kind=dp), dimension (irmd, natypd), intent (inout) :: rmesh
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: vtrel !! potential (spherical part)
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: btrel !! magnetic field
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: rmrel !! radial mesh
real (kind=dp), dimension (krel*lmax+1, krel*natypd+(1-krel)), intent (inout) :: socscl
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: drdirel !! derivative of radial mesh
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: r2drdirel !! \( r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}\) (r**2 * drdi)
real (kind=dp), dimension (0:ntotd, natypd), intent (inout) :: rpan_intervall
real (kind=dp), dimension (3, naclsd, nclsd), intent (inout) :: rcls !! Real space position of atom in cluster
real (kind=dp), dimension (irmind:irmd, lmpot, nspotd), intent (inout) :: vins !! Non-spherical part of the potential
complex (kind=dp), intent (inout) :: deltae !! Energy difference for numerical derivative
complex (kind=dp), dimension (iemxd), intent (inout) :: ez
character (len=10), intent (inout) :: solver !! Type of solver
character (len=80), intent (inout) :: tmpdir
nsra = t_params%nsra
ins = t_params%ins
naez = t_params%naez
natyp = t_params%natyp
nspin = t_params%nspin
icst = t_params%icst
ipan = t_params%ipan
ircut = t_params%ircut
lmax = t_params%lmax
ncls = t_params%ncls
nineq = t_params%nineq
nref = t_params%nref
idoldau = t_params%idoldau
lly = t_params%lly
! -------------------------------------------------------------------------
! Consistency check
! -------------------------------------------------------------------------
if ((krel==1) .and. (ins/=0)) then
write (6, *) ' FULL-POTENTIAL RELATIVISTIC mode not implemented '
stop ' set INS = 0 in the input'
end if
if (nsra<=2) then
if (krel==1) stop ' KVREL!= 1 in input, but relativistic program used'
else
if (krel==0) stop ' KVREL > 1 in input, but non-relativistic program used'
end if
! -------------------------------------------------------------------------
! End of consistency check
! -------------------------------------------------------------------------
alat = t_params%alat
zat = t_params%zat
drdi = t_params%drdi
rmesh = t_params%rmesh
rmtref = t_params%rmtref
vref = t_params%vref
iend = t_params%iend
cleb = t_params%cleb
rcls = t_params%rcls
atom = t_params%atom
cls = t_params%cls
icleb = t_params%icleb
loflm = t_params%loflm
nacls = t_params%nacls
refpot = t_params%refpot
irws = t_params%irws
irmin = t_params%irmin
tolrdif = t_params%tolrdif
deltae = t_params%deltae
socscale = t_params%socscale
tmpdir = t_params%tmpdir
itmpdir = t_params%itmpdir
iltmp = t_params%iltmp
npan_log = t_params%npan_log_at
npan_eq = t_params%npan_eq_at
ncheb = t_params%ncheb
r_log = t_params%r_log
npan_tot = t_params%npan_tot
rnew = t_params%rnew
rpan_intervall = t_params%rpan_intervall
ipan_intervall = t_params%ipan_intervall
if (krel==1) then
solver = t_params%solver
socscl = t_params%socscl
cscl = t_params%cscl
end if
if (idoldau==1) then
ntldau = t_params%ntldau
itldau = t_params%itldau
lopt = t_params%lopt
ueff = t_params%ueff
jeff = t_params%jeff
erefldau = t_params%erefldau
end if
! -------------------------------------------------------------------------
! Energy_mesh
! -------------------------------------------------------------------------
ielast = t_params%ielast
ez = t_params%ez
! -------------------------------------------------------------------------
! Input_potential
! -------------------------------------------------------------------------
vins = t_params%vins
visp = t_params%visp
if (krel==1) then
rmrel = t_params%rmrel
drdirel = t_params%drdirel
r2drdirel = t_params%r2drdirel
zrel = t_params%zrel
jwsrel = t_params%jwsrel
vtrel = t_params%vtrel
btrel = t_params%btrel
end if
itscf = t_params%itscf
! -------------------------------------------------------------------------
! Cluster atoms
! -------------------------------------------------------------------------
natomimp = t_params%natomimp
atomimp = t_params%atomimp
iqat = t_params%iqat
end subroutine get_params_1a
!-------------------------------------------------------------------------------
!> Summary: Set the values of the local variables according to the stored `t_params` so that they can be passed between different control modules, specifically for `main1b`
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Set the values of the local variables according to the stored `t_params`
!> so that they can be passed between different control modules, specifically for `main1b`
!-------------------------------------------------------------------------------
subroutine get_params_1b(t_params,natypd,naezd,natyp,naclsd,ielast,npol,nclsd, &
nrefd,nref,nembd,naez,nsra,ins,nspin,lmax,ncls,lly,krel,atom,cls,nacls,refpot, &
ez,itmpdir,iltmp,alat,rcls,iemxd,rmtref,vref,tmpdir,nsheld,nprincd,kpoibz, &
atomimp,natomimpd,icc,igf,nlbasis,nrbasis,ncpa,icpa,itcpamax,cpatol,nrd,ideci, &
rbasis,rr,ezoa,nshell,kmrot,kaoez,ish,jsh,nsh1,nsh2,noq,iqat,nofgij,natomimp, &
conc,kmesh,maxmesh,nsymat,nqcalc,ratom,rrot,drotq,ijtabcalc,ijtabcalc_i, &
ijtabsym,ijtabsh,iqcalc,dsymll,invmod,icheck,symunitary,rc,crel,rrel,srrel, &
nrrel,irrel,lefttinvll,righttinvll,vacflag,nofks,volbz,bzkp,volcub,wez,nembd1, &
lmmaxd,nspindd,maxmshd,rclsimp)
! get relevant parameters from t_params
! ..
use :: mod_runoptions, only: relax_SpinAngle_Dirac, use_decimation, write_kpts_file
implicit none
type (type_params), intent (in) :: t_params
integer, intent (in) :: natypd
integer, intent (in) :: naezd
integer, intent (in) :: nembd
integer, intent (in) :: nrd
integer, intent (in) :: nrefd
integer, intent (in) :: krel
integer, intent (in) :: iemxd
integer, intent (in) :: nclsd
integer, intent (in) :: naclsd
integer, intent (in) :: nembd1
integer, intent (in) :: lmmaxd
integer, intent (in) :: nsheld
integer, intent (in) :: kpoibz
integer, intent (in) :: nspindd
integer, intent (in) :: maxmshd
integer, intent (in) :: nprincd
integer, intent (in) :: natomimpd
integer, intent (inout) :: lly
integer, intent (inout) :: icc
integer, intent (inout) :: igf
integer, intent (inout) :: ins
integer, intent (inout) :: npol
integer, intent (inout) :: nsra
integer, intent (inout) :: lmax
integer, intent (inout) :: ncls
integer, intent (out) :: nref
integer, intent (inout) :: ncpa
integer, intent (out) :: naez
integer, intent (out) :: natyp
integer, intent (inout) :: nspin
integer, intent (inout) :: iltmp
integer, intent (inout) :: ideci
integer, intent (inout) :: kmrot
integer, intent (inout) :: invmod
integer, intent (inout) :: nsymat
integer, intent (inout) :: ielast
integer, intent (inout) :: nqcalc
integer, intent (inout) :: nofgij
integer, intent (inout) :: maxmesh
integer, intent (inout) :: itmpdir
integer, intent (inout) :: nlbasis
integer, intent (inout) :: nrbasis
integer, intent (inout) :: natomimp
integer, intent (inout) :: itcpamax
integer, dimension (naezd+nembd), intent (inout) :: cls
integer, dimension (naezd), intent (inout) :: noq
integer, dimension (naezd), intent (inout) :: icpa
integer, dimension (natypd), intent (inout) :: iqat
integer, dimension (nsheld), intent (inout) :: nsh1
integer, dimension (nsheld), intent (inout) :: nsh2
integer, dimension (iemxd), intent (inout) :: kmesh
integer, dimension (nclsd), intent (inout) :: nacls
integer, dimension (maxmshd), intent (inout) :: nofks
integer, dimension (0:nsheld), intent (inout) :: nshell
integer, dimension (naezd), intent (inout) :: iqcalc
integer, dimension (naezd+nembd), intent (inout) :: refpot
integer, dimension (natomimpd), intent (inout) :: atomimp
integer, dimension (nofgij), intent (inout) :: ijtabsh
integer, dimension (nofgij), intent (inout) :: ijtabsym
integer, dimension (nofgij), intent (inout) :: ijtabcalc
integer, dimension (nofgij), intent (inout) :: ijtabcalc_i
integer, dimension (nsheld, 2*nsymaxd), intent (inout) :: ish
integer, dimension (nsheld, 2*nsymaxd), intent (inout) :: jsh
integer, dimension (naclsd, naezd+nembd), intent (inout) :: ezoa
integer, dimension (naclsd, naezd+nembd), intent (inout) :: atom
integer, dimension (2, lmmaxd), intent (inout) :: nrrel
integer, dimension (natypd, naezd+nembd), intent (inout) :: kaoez
integer, dimension (naezd/nprincd, naezd/nprincd), intent (inout) :: icheck
integer, dimension (2, 2, lmmaxd), intent (inout) :: irrel
real (kind=dp), intent (inout) :: alat
real (kind=dp), intent (inout) :: cpatol
real (kind=dp), dimension (nrefd), intent (inout) :: vref
real (kind=dp), dimension (natypd), intent (inout) :: conc
real (kind=dp), dimension (nrefd), intent (inout) :: rmtref
real (kind=dp), dimension (maxmshd), intent (inout) :: volbz
real (kind=dp), dimension (3, 0:nrd), intent (inout) :: rr
real (kind=dp), dimension (3, nsheld), intent (inout) :: ratom
real (kind=dp), dimension (3, naezd+nembd), intent (inout) :: rbasis
real (kind=dp), dimension (kpoibz, maxmshd), intent (inout) :: volcub
real (kind=dp), dimension (3, natomimpd), intent (inout) :: rclsimp
real (kind=dp), dimension (48, 3, nsheld), intent (inout) :: rrot
real (kind=dp), dimension (3, naclsd, nclsd), intent (inout) :: rcls
real (kind=dp), dimension (3, kpoibz, maxmshd), intent (inout) :: bzkp
complex (kind=dp), dimension (iemxd), intent (inout) :: ez
complex (kind=dp), dimension (iemxd), intent (inout) :: wez
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (inout) :: rc
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (inout) :: crel
complex (kind=dp), dimension (lmmaxd, lmmaxd), intent (inout) :: rrel
complex (kind=dp), dimension (lmmaxd, lmmaxd, naezd), intent (inout) :: drotq
complex (kind=dp), dimension (lmmaxd, lmmaxd, nsymaxd), intent (inout) :: dsymll
complex (kind=dp), dimension (2, 2, lmmaxd), intent (inout) :: srrel
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (inout) :: lefttinvll
complex (kind=dp), dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd), intent (inout) :: righttinvll
character (len=80), intent (inout) :: tmpdir
logical, dimension (2), intent (inout) :: vacflag
logical, dimension (nsymaxd), intent (inout) :: symunitary
integer :: i, l, id
! .. External Functions ..
nsra = t_params%nsra
ins = t_params%ins
natyp = t_params%natyp
naez = t_params%naez
nspin = t_params%nspin
lmax = t_params%lmax
nref = t_params%nref
icc = t_params%icc
igf = t_params%igf
nlbasis = t_params%nlbasis
nrbasis = t_params%nrbasis
ncpa = t_params%ncpa
icpa = t_params%icpa
itcpamax = t_params%itcpamax
cpatol = t_params%cpatol
! -------------------------------------------------------------------------
! Consistency check
! -------------------------------------------------------------------------
if ((krel==1) .and. (ins/=0)) then
write (6, *) ' FULL-POTENTIAL RELATIVISTIC mode not implemented '
stop ' set INS = 0 in the input'
end if
if (nsra<=2) then
if (krel==1) stop ' KVREL!= 1 in input, but relativistic program used'
else
if (krel==0) stop ' KVREL > 1 in input, but non-relativistic program used'
end if
ideci = 0
! -------------------------------------------------------------------------
alat = t_params%alat
rbasis = t_params%rbasis
refpot = t_params%refpot
rmtref = t_params%rmtref
vref = t_params%vref
rcls = t_params%rcls
rr = t_params%rr
atom = t_params%atom
cls = t_params%cls
ncls = t_params%ncls
ezoa = t_params%ezoa
nacls = t_params%nacls
nshell = t_params%nshell
kmrot = t_params%kmrot
kaoez = t_params%kaoez
iqat = t_params%iqat
noq = t_params%noq
conc = t_params%conc
kmesh = t_params%kmesh
maxmesh = t_params%maxmesh
lly = t_params%lly
nsymat = t_params%nsymat
natomimp = t_params%natomimp
nqcalc = t_params%nqcalc
ratom = t_params%ratom
rrot = t_params%rrot
nsh1 = t_params%nsh1
nsh2 = t_params%nsh2
drotq = t_params%drotq
ijtabcalc = t_params%ijtabcalc
ijtabcalc_i = t_params%ijtabcalc_i
do i = 1, nshell(0)
do l = 1, 2*nsymaxd
ish(i, l) = t_params%ish(i, l)
jsh(i, l) = t_params%jsh(i, l)
end do
end do
ijtabsym = t_params%ijtabsym
ijtabsh = t_params%ijtabsh
iqcalc = t_params%iqcalc
dsymll = t_params%dsymll
invmod = t_params%invmod
icheck = t_params%icheck
atomimp = t_params%atomimp
symunitary = t_params%symunitary
tmpdir = t_params%tmpdir
itmpdir = t_params%itmpdir
iltmp = t_params%iltmp
rclsimp = t_params%rclsimp
if (krel==1) then
rc = t_params%rc
crel = t_params%crel
rrel = t_params%rrel
srrel = t_params%srrel
nrrel = t_params%nrrel
irrel = t_params%irrel
end if
if (use_decimation) then
lefttinvll = t_params%lefttinvll
righttinvll = t_params%righttinvll
vacflag = t_params%vacflag
ideci = 1
end if
! -------------------------------------------------------------------------
! K-points
! -------------------------------------------------------------------------
if (write_kpts_file) then
open (52, file='kpoints', form='formatted')
rewind (52)
write (1337, *) 'kpoints read from kpoints file due to test option "kptsfile"'
end if
do l = 1, maxmesh
if (write_kpts_file) then
read (52, fmt='(I8,f15.10)') nofks(l), volbz(l)
write (1337, *) 'kpts:', nofks(l), volbz(l), t_params%nofks(l), t_params%volbz(l)
else
nofks(l) = t_params%nofks(l)
volbz(l) = t_params%volbz(l)
end if
do i = 1, nofks(l)
if (write_kpts_file) then
read (52, fmt=*)(bzkp(id,i,l), id=1, 3), volcub(i, l)
else
do id = 1, 3
! write(*,*)'bzkp', BZKP(ID,I,L), t_params%BZKP(ID,I,L)
bzkp(id, i, l) = t_params%bzkp(id, i, l)
end do
! write(*,*)'volcub', VOLCUB(I,L), t_params%VOLCUB(I,L)
volcub(i, l) = t_params%volcub(i, l)
end if
! write(*,'(A,4F21.17,I5,F21.17)') 'bzkmesh input:',
! & (BZKP(ID,I,L),ID=1,3),VOLCUB(I,L),NOFKS(L),VOLBZ(L)
end do
end do
if (write_kpts_file) close (52)
! -------------------------------------------------------------------------
! Energy_mesh
! -------------------------------------------------------------------------
ielast = t_params%ielast
ez = t_params%ez
wez = t_params%wez
npol = t_params%npol
! -------------------------------------------------------------------------
! Itermdir
! -------------------------------------------------------------------------
if (relax_SpinAngle_Dirac) then
drotq = t_params%drotq
if (kmrot==0) kmrot = 1
end if
end subroutine get_params_1b
!-------------------------------------------------------------------------------
!> Summary: Set the values of the local variables according to the stored `t_params` so that they can be passed between different control modules, specifically for `main1c`
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Set the values of the local variables according to the stored `t_params`
!> so that they can be passed between different control modules, specifically for `main1c`
!-------------------------------------------------------------------------------
subroutine get_params_1c(t_params,krel,naezd,natypd,ncleb,lm2d,ncheb,ipand,lmpotd,&
lmaxd,lmxspd,nfund,npotd,ntotd,mmaxd,iemxd,irmd,nsra,ins,nspin,nacls1,icst, &
kmrot,iqat,idoldau,irws,ipan,ircut,iend,icleb,loflm,jend,ifunm1,lmsp1,nfu,llmsp,&
lcore,ncore,ntcell,irmin,ititle,intervx,intervy,intervz,lly,itmpdir,iltmp, &
npan_eq,ipan_intervall,npan_log,npan_tot,ntldau,lopt,itldau,ielast,iesemicore, &
npol,irshift,jwsrel,zrel,itrunldau,qmtet,qmphi,conc,alat,zat,drdi,rmesh,a,b, &
cleb,thetas,socscale,rpan_intervall,cscl,rnew,socscl,thetasnew,efermi,erefldau, &
ueff,jeff,emin,emax,tk,vins,visp,ecore,drdirel,r2drdirel,rmrel,vtrel,btrel, &
wldau,uldau,ez,wez,phildau,tmpdir,solver,nspind,nspotd,irmind,lmaxd1,ncelld, &
irid,r_log,naez,natyp,lmax)
! get relevant parameters from t_params
! ..
use :: mod_runoptions, only: relax_SpinAngle_Dirac, use_spherical_potential_only
implicit none
type (type_params), intent (in) :: t_params
integer, intent (in) :: irmd
integer, intent (in) :: krel
integer, intent (in) :: irid
integer, intent (in) :: lm2d
integer, intent (in) :: ncleb
integer, intent (in) :: ntotd
integer, intent (in) :: ipand
integer, intent (in) :: lmpotd
integer, intent (in) :: nfund
integer, intent (in) :: npotd
integer, intent (in) :: mmaxd
integer, intent (in) :: iemxd
integer, intent (in) :: lmxspd
integer, intent (in) :: nspind
integer, intent (in) :: nspotd
integer, intent (in) :: irmind
integer, intent (in) :: lmaxd1
integer, intent (in) :: ncelld
integer, intent (inout) :: ins
integer, intent (inout) :: lly
integer, intent (inout) :: nsra
integer, intent (inout) :: icst
integer, intent (in) :: naezd
integer, intent (out) :: naez
integer, intent (in) :: lmaxd
integer, intent (out) :: lmax
integer, intent (inout) :: npol
integer, intent (inout) :: iend
integer, intent (inout) :: ncheb
integer, intent (in) :: natypd
integer, intent (out) :: natyp
integer, intent (inout) :: nspin
integer, intent (inout) :: kmrot
integer, intent (inout) :: iltmp
integer, intent (inout) :: ntldau
integer, intent (inout) :: ielast
integer, intent (inout) :: nacls1
integer, intent (inout) :: idoldau
integer, intent (inout) :: intervx
integer, intent (inout) :: intervy
integer, intent (inout) :: intervz
integer, intent (inout) :: itmpdir
integer, intent (inout) :: itrunldau
integer, intent (inout) :: iesemicore
integer, dimension (natypd), intent (inout) :: nfu
integer, dimension (natypd), intent (inout) :: lopt
integer, dimension (natypd), intent (inout) :: iqat
integer, dimension (natypd), intent (inout) :: irws
integer, dimension (natypd), intent (inout) :: ipan
integer, dimension (natypd), intent (inout) :: zrel
integer, dimension (lm2d), intent (inout) :: loflm
integer, dimension (npotd), intent (inout) :: ncore
integer, dimension (natypd), intent (inout) :: irmin
integer, dimension (natypd), intent (inout) :: ntcell
integer, dimension (natypd), intent (inout) :: itldau
integer, dimension (natypd), intent (inout) :: jwsrel
integer, dimension (natypd), intent (inout) :: npan_eq
integer, dimension (natypd), intent (inout) :: irshift
integer, dimension (natypd), intent (inout) :: npan_log
integer, dimension (natypd), intent (inout) :: npan_tot
integer, dimension (lmpotd, 0:lmaxd, 0:lmaxd), intent (inout) :: jend
integer, dimension (0:ipand, natypd), intent (inout) :: ircut
integer, dimension (ncleb, 4), intent (inout) :: icleb
integer, dimension (lmxspd, natypd), intent (inout) :: lmsp1
integer, dimension (natypd, nfund), intent (inout) :: llmsp
integer, dimension (20, npotd), intent (inout) :: lcore
integer, dimension (lmxspd, natypd), intent (inout) :: ifunm1
integer, dimension (20, npotd), intent (inout) :: ititle
integer, dimension (0:ntotd, natypd), intent (inout) :: ipan_intervall
real (kind=dp), intent (inout) :: tk
real (kind=dp), intent (inout) :: emin
real (kind=dp), intent (inout) :: emax
real (kind=dp), intent (inout) :: alat
real (kind=dp), intent (inout) :: r_log
real (kind=dp), intent (inout) :: efermi
real (kind=dp), dimension (natypd), intent (inout) :: a
real (kind=dp), dimension (natypd), intent (inout) :: b
real (kind=dp), dimension (natypd), intent (inout) :: zat
real (kind=dp), dimension (natypd), intent (inout) :: conc
real (kind=dp), dimension (natypd), intent (inout) :: ueff
real (kind=dp), dimension (natypd), intent (inout) :: jeff
real (kind=dp), dimension (naezd), intent (inout) :: qmphi
real (kind=dp), dimension (naezd), intent (inout) :: qmtet
real (kind=dp), dimension (natypd), intent (inout) :: socscale
real (kind=dp), dimension (natypd), intent (inout) :: erefldau
real (kind=dp), dimension (irmd, natypd), intent (inout) :: drdi
real (kind=dp), dimension (irmd, natypd), intent (inout) :: rmesh
real (kind=dp), dimension (ncleb, 2), intent (inout) :: cleb
real (kind=dp), dimension (krel*lmaxd+1, krel*natypd+(1-krel)), intent (inout) :: cscl !! Speed of light scaling
real (kind=dp), dimension (irmd, npotd), intent (inout) :: visp
real (kind=dp), dimension (ntotd*(ncheb+1), natypd), intent (inout) :: rnew
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: rmrel !! radial mesh
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: vtrel !! potential (spherical part)
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: btrel !! magnetic field
real (kind=dp), dimension (20, npotd), intent (inout) :: ecore
real (kind=dp), dimension (krel*lmaxd+1, krel*natypd+(1-krel)), intent (inout) :: socscl
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: drdirel
real (kind=dp), dimension (irmd*krel+(1-krel), natypd), intent (inout) :: r2drdirel !! \( r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}\) (r**2 * drdi)
real (kind=dp), dimension (0:ntotd, natypd), intent (inout) :: rpan_intervall
real (kind=dp), dimension (irmind:irmd, lmpotd, nspotd), intent (inout) :: vins
real (kind=dp), dimension (irid, nfund, ncelld), intent (inout) :: thetas
real (kind=dp), dimension (ntotd*(ncheb+1), nfund, ncelld), intent (inout) :: thetasnew
real (kind=dp), dimension (mmaxd, mmaxd, nspind, natypd), intent (inout) :: wldau
real (kind=dp), dimension (mmaxd, mmaxd, mmaxd, mmaxd, natypd), intent (inout) :: uldau
complex (kind=dp), dimension (iemxd), intent (inout) :: ez
complex (kind=dp), dimension (iemxd), intent (inout) :: wez
complex (kind=dp), dimension (irmd, natypd), intent (inout) :: phildau
character (len=10), intent (inout) :: solver
character (len=80), intent (inout) :: tmpdir
! .. External Functions ..
nsra = t_params%nsra
ins = t_params%ins
natyp = t_params%natyp
naez = t_params%naez
nspin = t_params%nspin
icst = t_params%icst
ipan = t_params%ipan
ircut = t_params%ircut
kmrot = t_params%kmrot
iqat = t_params%iqat
conc = t_params%conc
qmtet = t_params%qmtet
qmphi = t_params%qmphi
idoldau = t_params%idoldau
lmax = t_params%lmax
irws = t_params%irws
! -------------------------------------------------------------------------
! Consistency check
! -------------------------------------------------------------------------
if ((krel==1) .and. (ins/=0)) then
write (6, *) ' FULL-POTENTIAL RELATIVISTIC mode not implemented '
stop ' set INS = 0 in the input'
end if
if (nsra<=2) then
if (krel==1) stop ' KVREL!= 1 in input, but relativistic program used'
else
if (krel==0) stop ' KVREL > 1 in input, but non-relativistic program used'
end if
! -------------------------------------------------------------------------
alat = t_params%alat
zat = t_params%zat
drdi = t_params%drdi
rmesh = t_params%rmesh
a = t_params%a
b = t_params%b
iend = t_params%iend
cleb = t_params%cleb
icleb = t_params%icleb
loflm = t_params%loflm
jend = t_params%jend
thetas = t_params%thetas
ifunm1 = t_params%ifunm1
lmsp1 = t_params%lmsp1
nfu = t_params%nfu
llmsp = t_params%llmsp
lcore = t_params%lcore
ncore = t_params%ncore
ntcell = t_params%ntcell
irmin = t_params%irmin
ititle = t_params%ititle
intervx = t_params%intervx
intervy = t_params%intervy
intervz = t_params%intervz
nacls1 = t_params%nacls(1)
lly = t_params%lly
socscale = t_params%socscale
tmpdir = t_params%tmpdir
itmpdir = t_params%itmpdir
iltmp = t_params%iltmp
npan_log = t_params%npan_log_at
npan_eq = t_params%npan_eq_at
ncheb = t_params%ncheb
r_log = t_params%r_log
npan_tot = t_params%npan_tot
rnew = t_params%rnew
rpan_intervall = t_params%rpan_intervall
ipan_intervall = t_params%ipan_intervall
thetasnew = t_params%thetasnew
if (krel==1) then
solver = t_params%solver
socscl = t_params%socscl
cscl = t_params%cscl
end if
if (idoldau==1) then
ntldau = t_params%ntldau
itldau = t_params%itldau
lopt = t_params%lopt
ueff = t_params%ueff
jeff = t_params%jeff
erefldau = t_params%erefldau
end if
! -------------------------------------------------------------------------
! Energy_mesh
! -------------------------------------------------------------------------
ielast = t_params%ielast
ez = t_params%ez
wez = t_params%wez
emin = t_params%emin
emax = t_params%emax
iesemicore = t_params%iesemicore
npol = t_params%npol
tk = t_params%tk
if (npol==0) efermi = t_params%efermi
! -------------------------------------------------------------------------
! Input_potential
! -------------------------------------------------------------------------
vins = t_params%vins
visp = t_params%visp
ecore = t_params%ecore
if (krel==1) then
rmrel = t_params%rmrel
drdirel = t_params%drdirel
r2drdirel = t_params%r2drdirel
zrel = t_params%zrel
jwsrel = t_params%jwsrel
irshift = t_params%irshift
vtrel = t_params%vtrel
btrel = t_params%btrel
end if
if (use_spherical_potential_only) vins(irmind:irmd, 2:lmpotd, 1:nspotd) = 0.0_dp
! -------------------------------------------------------------------------
! Itermdir
! -------------------------------------------------------------------------
if (relax_SpinAngle_Dirac) then
qmtet = t_params%qmtet
qmphi = t_params%qmphi
end if
! -------------------------------------------------------------------------
! LDA+U
! -------------------------------------------------------------------------
if (idoldau==1) then
itrunldau = t_params%itrunldau
wldau = t_params%wldau
uldau = t_params%uldau
phildau = t_params%phildau
end if
end subroutine get_params_1c
!-------------------------------------------------------------------------------
!> Summary: Set the values of the local variables according to the stored `t_params` so that they can be passed between different control modules, specifically for `main2`
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Set the values of the local variables according to the stored `t_params`
!> so that they can be passed between different control modules, specifically for `main2`
!-------------------------------------------------------------------------------
subroutine get_params_2(t_params,krel,natyp,ipand,npotd,natomimpd,lmxspd,nfund, &
lmpot,ncelld,irmd,nembd1,nembd,irmind,nsra,ins,nspin,ipan,ircut,lcore,ncore, &
lmax,ntcell,lpot,nlbasis,nrbasis,nright,nleft,natomimp,atomimp,imix,qbound,fcm, &
itdbry,irns,kpre,kshape,kte,kvmad,kxc,icc,ishift,ixipol,kforce,ifunm,lmsp,imt, &
irc,irmin,irws,llmsp,ititle,nfu,hostimp,ilm_map,imaxsh,ielast,npol,npnt1,npnt2, &
npnt3,itscf,scfsteps,iesemicore,kaoez,iqat,noq,lly,npolsemi,n1semi,n2semi, &
n3semi,zrel,jwsrel,irshift,mixing,lambda_xc,a,b,thetas,drdi,r,zat,rmt,rmtnew, &
rws,emin,emax,tk,alat,efold,chrgold,cmomhost,conc,gsh,ebotsemi,emusemi,tksemi, &
vins,visp,rmrel,drdirel,vbc,fsold,r2drdirel,ecore,ez,wez,txc,linterface,lrhosym,&
ngshd,naez,irid,nspotd,iemxd,special_straight_mixing)
! get relevant parameters from t_params
! ..
use :: mod_runoptions, only: use_spherical_potential_only
implicit none
type (type_params), intent (in) :: t_params
integer, intent (in) :: irmd
integer, intent (in) :: irid
integer, intent (in) :: nembd
integer, intent (in) :: krel
integer, intent (in) :: ipand
integer, intent (in) :: npotd
integer, intent (in) :: nfund
integer, intent (in) :: ngshd
integer, intent (in) :: iemxd
integer, intent (in) :: lmxspd
integer, intent (in) :: ncelld
integer, intent (in) :: nembd1
integer, intent (in) :: irmind
integer, intent (in) :: nspotd
integer, intent (in) :: natomimpd
integer, intent (inout) :: kte
integer, intent (inout) :: kxc
integer, intent (inout) :: icc
integer, intent (inout) :: lly
integer, intent (inout) :: ins
integer, intent (inout) :: nsra
integer, intent (inout) :: imix
integer, intent (inout) :: lpot
integer, intent (inout) :: kpre
integer, intent (inout) :: lmax
integer, intent (inout) :: naez
integer, intent (inout) :: npol
integer, intent (inout) :: npnt1
integer, intent (inout) :: npnt2
integer, intent (inout) :: npnt3
integer, intent (inout) :: itscf
integer, intent (inout) :: nspin
integer, intent (inout) :: natyp
integer, intent (inout) :: kvmad
integer, intent (inout) :: lmpot
integer, intent (inout) :: nleft
integer, intent (inout) :: nright
integer, intent (inout) :: ishift
integer, intent (inout) :: kforce
integer, intent (inout) :: n1semi
integer, intent (inout) :: n2semi
integer, intent (inout) :: n3semi
integer, intent (inout) :: ielast
integer, intent (inout) :: kshape
integer, intent (inout) :: itdbry
integer, intent (inout) :: nlbasis
integer, intent (inout) :: nrbasis
integer, intent (inout) :: natomimp
integer, intent (inout) :: scfsteps
integer, intent (inout) :: npolsemi
integer, intent (inout) :: iesemicore
integer, intent (inout) :: special_straight_mixing
integer, dimension (naez), intent (inout) :: noq
integer, dimension (natyp), intent (inout) :: imt
integer, dimension (natyp), intent (inout) :: irc
integer, dimension (natyp), intent (inout) :: nfu
integer, dimension (natyp), intent (inout) :: iqat
integer, dimension (natyp), intent (inout) :: zrel
integer, dimension (natyp), intent (inout) :: irws
integer, dimension (natyp), intent (inout) :: ipan
integer, dimension (natyp), intent (inout) :: irns
integer, dimension (npotd), intent (inout) :: ncore
integer, dimension (natyp), intent (inout) :: irmin
integer, dimension (0:lmpot), intent (inout) :: imaxsh
integer, dimension (natyp), intent (inout) :: jwsrel
integer, dimension (natyp), intent (inout) :: ixipol
integer, dimension (natyp), intent (inout) :: ntcell
integer, dimension (0:natyp), intent (inout) :: hostimp
integer, dimension (natyp), intent (inout) :: irshift
integer, dimension (natomimpd), intent (inout) :: atomimp
integer, dimension (ngshd, 3), intent (inout) :: ilm_map
integer, dimension (natyp, lmxspd), intent (inout) :: lmsp
integer, dimension (20, npotd), intent (inout) :: lcore
integer, dimension (natyp, nfund), intent (inout) :: llmsp
integer, dimension (natyp, lmxspd), intent (inout) :: ifunm
integer, dimension (natyp, naez+nembd), intent (inout) :: kaoez
integer, dimension (0:ipand, natyp), intent (inout) :: ircut
integer, dimension (20, npotd), intent (inout) :: ititle
real (kind=dp), intent (inout) :: tk
real (kind=dp), intent (inout) :: fcm
real (kind=dp), intent (inout) :: emin
real (kind=dp), intent (inout) :: emax
real (kind=dp), intent (inout) :: alat
real (kind=dp), intent (inout) :: efold
real (kind=dp), intent (inout) :: fsold
real (kind=dp), intent (inout) :: qbound
real (kind=dp), intent (inout) :: tksemi
real (kind=dp), intent (inout) :: mixing
real (kind=dp), intent (inout) :: chrgold
real (kind=dp), intent (inout) :: emusemi
real (kind=dp), intent (inout) :: ebotsemi
real (kind=dp), dimension (natyp), intent (inout) :: lambda_xc
real (kind=dp), dimension (natyp), intent (inout) :: a
real (kind=dp), dimension (natyp), intent (inout) :: b
real (kind=dp), dimension (2), intent (inout) :: vbc
real (kind=dp), dimension (natyp), intent (inout) :: rws
real (kind=dp), dimension (ngshd), intent (inout) :: gsh
real (kind=dp), dimension (natyp), intent (inout) :: zat
real (kind=dp), dimension (natyp), intent (inout) :: rmt
real (kind=dp), dimension (natyp), intent (inout) :: conc
real (kind=dp), dimension (natyp), intent (inout) :: rmtnew
real (kind=dp), dimension (irmd, natyp), intent (inout) :: r
real (kind=dp), dimension (irmd, natyp), intent (inout) :: drdi
real (kind=dp), dimension (irmd, npotd), intent (inout) :: visp
real (kind=dp), dimension (20, npotd), intent (inout) :: ecore
real (kind=dp), dimension (irmd*krel+(1-krel), natyp), intent (inout) :: rmrel
real (kind=dp), dimension (irmd*krel+(1-krel), natyp), intent (inout) :: drdirel
real (kind=dp), dimension (irmd*krel+(1-krel), natyp), intent (inout) :: r2drdirel
real (kind=dp), dimension (lmpot, nembd1), intent (inout) :: cmomhost
real (kind=dp), dimension (irmind:irmd, lmpot, nspotd), intent (inout) :: vins
real (kind=dp), dimension (irid, nfund, ncelld), intent (inout) :: thetas
complex (kind=dp), dimension (iemxd), intent (inout) :: ez
complex (kind=dp), dimension (iemxd), intent (inout) :: wez
character (len=124), dimension (6), intent (inout) :: txc
logical, intent (inout) :: lrhosym
logical, intent (inout) :: linterface
! .. External Functions ..
nsra = t_params%nsra
ins = t_params%ins
natyp = t_params%natyp
naez = t_params%naez
nspin = t_params%nspin
ipan = t_params%ipan
ircut = t_params%ircut
lcore = t_params%lcore
ncore = t_params%ncore
ntcell = t_params%ntcell
lmax = t_params%lmax
lpot = t_params%lpot
lmpot = t_params%lmpot
nlbasis = t_params%nlbasis
nrbasis = t_params%nrbasis
nright = t_params%nright
nleft = t_params%nleft
linterface = t_params%linterface
atomimp = t_params%atomimp
natomimp = t_params%natomimp
! -------------------------------------------------------------------------
! Consistency check
! -------------------------------------------------------------------------
if ((krel==1) .and. (ins/=0)) then
write (6, *) ' FULL-POTENTIAL RELATIVISTIC mode not implemented '
stop ' set INS = 0 in the input'
end if
if (nsra<=2) then
if (krel==1) stop ' KVREL!= 1 in input, but relativistic program used'
else
if (krel==0) stop ' KVREL > 1 in input, but non-relativistic program used'
end if
! -------------------------------------------------------------------------
imix = t_params%imix
special_straight_mixing = t_params%special_straight_mixing
mixing = t_params%mixing
qbound = t_params%qbound
fcm = t_params%fcm
itdbry = t_params%itdbry
irns = t_params%irns
kpre = t_params%kpre
kshape = t_params%kshape
kte = t_params%kte
kvmad = t_params%kvmad
kxc = t_params%kxc
lambda_xc = t_params%lambda_xc
txc = t_params%txc
icc = t_params%icc
ishift = t_params%ishift
ixipol = t_params%ixipol
lrhosym = t_params%lrhosym
kforce = t_params%kforce
a = t_params%a
b = t_params%b
drdi = t_params%drdi
r = t_params%rmesh
thetas = t_params%thetas
zat = t_params%zat
ifunm = t_params%ifunm
lmsp = t_params%lmsp
rmt = t_params%rmt
rmtnew = t_params%rmtnew
rws = t_params%rws
imt = t_params%imt
irc = t_params%irc
irmin = t_params%irmin
irws = t_params%irws
ititle = t_params%ititle
llmsp = t_params%llmsp
nfu = t_params%nfu
hostimp = t_params%hostimp
alat = t_params%alat
kaoez = t_params%kaoez
iqat = t_params%iqat
noq = t_params%noq
conc = t_params%conc
gsh = t_params%gsh
ilm_map = t_params%ilm_map
imaxsh = t_params%imaxsh
lly = t_params%lly
! -------------------------------------------------------------------------
! Energy_mesh
! -------------------------------------------------------------------------
ielast = t_params%ielast
ez = t_params%ez
wez = t_params%wez
emin = t_params%emin
emax = t_params%emax
iesemicore = t_params%iesemicore
fsold = t_params%fsemicore
npol = t_params%npol
tk = t_params%tk
npnt1 = t_params%npnt1
npnt2 = t_params%npnt2
npnt3 = t_params%npnt3
ebotsemi = t_params%ebotsemi
emusemi = t_params%emusemi
tksemi = t_params%tksemi
npolsemi = t_params%npolsemi
n1semi = t_params%n1semi
n2semi = t_params%n2semi
n3semi = t_params%n3semi
! -------------------------------------------------------------------------
! Input_potential
! -------------------------------------------------------------------------
vins = t_params%vins
visp = t_params%visp
ecore = t_params%ecore
vbc = t_params%vbc
if (krel==1) then
rmrel = t_params%rmrel
drdirel = t_params%drdirel
r2drdirel = t_params%r2drdirel
zrel = t_params%zrel
jwsrel = t_params%jwsrel
irshift = t_params%irshift
end if
itscf = t_params%itscf
scfsteps = t_params%scfsteps
efold = t_params%efold
chrgold = t_params%chrgold
cmomhost = t_params%cmomhost
if (use_spherical_potential_only) vins(irmind:irmd, 2:lmpot, 1:nspotd) = 0.0_dp
end subroutine get_params_2
!-------------------------------------------------------------------------------
!> Summary: Store the values of the local variables related to the energy mesh, in the `t_params` data types
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Store the values of the local variables related to the energy mesh,
!> in the `t_params` data types
!-------------------------------------------------------------------------------
subroutine save_emesh(ielast,ez,wez,emin,emax,iesemicore,fsemicore,npol,tk,npnt1, &
npnt2,npnt3,ebotsemi,emusemi,tksemi,npolsemi,n1semi,n2semi,n3semi,iemxd,t_params)
! save information of energy mesh in t_params
implicit none
type (type_params), intent (inout) :: t_params
integer, intent (in) :: npol
integer, intent (in) :: npnt1
integer, intent (in) :: npnt2
integer, intent (in) :: npnt3
integer, intent (in) :: iemxd
integer, intent (in) :: ielast
integer, intent (in) :: n1semi
integer, intent (in) :: n2semi
integer, intent (in) :: n3semi
integer, intent (in) :: npolsemi
integer, intent (in) :: iesemicore
real (kind=dp), intent (in) :: tk
real (kind=dp), intent (in) :: emin
real (kind=dp), intent (in) :: emax
real (kind=dp), intent (in) :: tksemi
real (kind=dp), intent (in) :: emusemi
real (kind=dp), intent (in) :: ebotsemi
real (kind=dp), intent (in) :: fsemicore
complex (kind=dp), dimension (iemxd), intent (in) :: ez
complex (kind=dp), dimension (iemxd), intent (in) :: wez
t_params%ielast = ielast
t_params%ez = ez
t_params%wez = wez
t_params%emin = emin
t_params%emax = emax
t_params%iesemicore = iesemicore
t_params%fsemicore = fsemicore
t_params%npol = npol
t_params%tk = tk
t_params%npnt1 = npnt1
t_params%npnt2 = npnt2
t_params%npnt3 = npnt3
t_params%ebotsemi = ebotsemi
t_params%emusemi = emusemi
t_params%tksemi = tksemi
t_params%npolsemi = npolsemi
t_params%n1semi = n1semi
t_params%n2semi = n2semi
t_params%n3semi = n3semi
end subroutine save_emesh
!-------------------------------------------------------------------------------
!> Summary: Store the values of the local variables related to the SCF parameters in the `t_params` data types
!> Author: Philipp Ruessmann
!> Category: communication, KKRhost
!> Deprecated: False
!> Store the values of the local variables related to the SCF parameters
!> in the `t_params` data types. Save information that is needed in next iteration
!> and that is changeing, i.e. potential etc.
!-------------------------------------------------------------------------------
subroutine save_scfinfo(t_params,vins,visp,ecore,vbc,rmrel,drdirel,r2drdirel,zrel,&
jwsrel,irshift,vtrel,btrel,itscf,scfsteps,efold,chrgold,cmomhost,krel,irmind, &
irm,lmpot,nspotd,natyp,npotd,nembd1)
! save information that is needed in next iteration and that is changeing, i.e. potential etc.
implicit none
type (type_params), intent (inout) :: t_params
integer, intent (in) :: irm
integer, intent (in) :: krel
integer, intent (in) :: lmpot
integer, intent (in) :: natyp
integer, intent (in) :: npotd
integer, intent (in) :: itscf
integer, intent (in) :: nembd1
integer, intent (in) :: nspotd
integer, intent (in) :: irmind
integer, intent (in) :: scfsteps
integer, dimension (natyp), intent (in) :: zrel
integer, dimension (natyp), intent (in) :: jwsrel
integer, dimension (natyp), intent (in) :: irshift
real (kind=dp), intent (in) :: efold
real (kind=dp), intent (in) :: chrgold
real (kind=dp), dimension (2), intent (in) :: vbc
real (kind=dp), dimension (irm, npotd), intent (in) :: visp
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: vtrel
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: btrel
real (kind=dp), dimension (20, npotd), intent (in) :: ecore
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: rmrel
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: drdirel
real (kind=dp), dimension (lmpot, nembd1), intent (in) :: cmomhost
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (in) :: r2drdirel
real (kind=dp), dimension (irmind:irm, lmpot, nspotd), intent (in) :: vins
t_params%vins = vins
t_params%visp = visp
t_params%ecore = ecore
t_params%vbc = vbc
if (krel==1) then
t_params%rmrel = rmrel
t_params%drdirel = drdirel
t_params%r2drdirel = r2drdirel
t_params%zrel = zrel
t_params%jwsrel = jwsrel
t_params%irshift = irshift
t_params%vtrel = vtrel
t_params%btrel = btrel
end if
t_params%itscf = itscf
t_params%scfsteps = scfsteps
t_params%efold = efold
t_params%chrgold = chrgold
t_params%cmomhost = cmomhost
end subroutine save_scfinfo
!-------------------------------------------------------------------------------
!> Summary: Store the values of the local variables related to the electronic density in the `t_params` data types
!> Author: Philipp Ruessmann
!> Category: communication, physical-observables, KKRhost
!> Deprecated: False
!> Store the values of the local variables related to the electronic density
!> in the `t_params` data types. Save density after it has been calculated in
!> `main1c`, is further processed in `main2`
!-------------------------------------------------------------------------------
subroutine save_density(t_params,rho2ns,r2nef,rhoc,denef,denefat,espv,ecore, &
idoldau,lopt,eu,edc,chrgsemicore,rhoorb,ecorerel,nkcore,kapcore,krel,natyp, &
npotd,irm,lmpot,lmaxd1)
implicit none
type (type_params), intent (inout) :: t_params
integer, intent (in) :: irm
integer, intent (in) :: krel
integer, intent (in) :: natyp
integer, intent (in) :: npotd
integer, intent (in) :: lmpot
integer, intent (in) :: lmaxd1
integer, intent (in) :: idoldau
integer, dimension (natyp), intent (in) :: lopt
integer, dimension (20, natyp), intent (in) :: nkcore
integer, dimension (20, npotd), intent (in) :: kapcore
real (kind=dp), intent (in) :: denef
real (kind=dp), intent (in) :: chrgsemicore
real (kind=dp), intent (in) :: eu(natyp)
real (kind=dp), intent (in) :: edc(natyp)
real (kind=dp), intent (in) :: denefat(natyp)
real (kind=dp), intent (in) :: rhoc(irm, npotd)
real (kind=dp), intent (in) :: espv(0:lmaxd1, npotd)
real (kind=dp), intent (in) :: ecore(20, npotd)
real (kind=dp), intent (in) :: rhoorb(irm*krel+(1-krel), natyp)
real (kind=dp), intent (in) :: ecorerel(krel*20+(1-krel), npotd)
real (kind=dp), intent (in) :: r2nef(irm, lmpot, natyp, 2)
real (kind=dp), intent (in) :: rho2ns(irm, lmpot, natyp, 2)
t_params%rho2ns = rho2ns
t_params%r2nef = r2nef
t_params%rhoc = rhoc
t_params%denef = denef
t_params%denefat = denefat
t_params%espv = espv
t_params%ecore = ecore
t_params%idoldau = idoldau
t_params%lopt = lopt
t_params%eu = eu
t_params%edc = edc
t_params%chrgsemicore = chrgsemicore
if (krel==1) then
t_params%rhoorb = rhoorb
t_params%ecorerel = ecorerel
t_params%nkcore = nkcore
t_params%kapcore = kapcore
end if
end subroutine save_density
!-------------------------------------------------------------------------------
!> Summary: Set the values of the local variables related to the electronic density in the `t_params` data types
!> Author: Philipp Ruessmann
!> Category: communication, physical-observables, KKRhost
!> Deprecated: False
!> Set the values of the local variables related to the electronic density
!> in the `t_params` data types. Store the values of the density in `main2`
!-------------------------------------------------------------------------------
subroutine read_density(t_params,rho2ns,r2nef,rhoc,denef,denefat,espv,ecore, &
idoldau,lopt,eu,edc,chrgsemicore,rhoorb,ecorerel,nkcore,kapcore,krel,natyp, &
npotd,irm,lmpot,lmaxd1)
implicit none
type (type_params), intent (inout) :: t_params
integer, intent (in) :: irm
integer, intent (in) :: krel
integer, intent (in) :: natyp
integer, intent (in) :: npotd
integer, intent (in) :: lmpot
integer, intent (in) :: lmaxd1
integer, intent (out) :: idoldau
integer, dimension (natyp), intent (out) :: lopt
integer, dimension (20, natyp), intent (out) :: nkcore
integer, dimension (20, npotd), intent (out) :: kapcore
real (kind=dp), intent (out) :: rho2ns(irm, lmpot, natyp, 2)
real (kind=dp), intent (out) :: denef
real (kind=dp), intent (out) :: chrgsemicore
real (kind=dp), dimension (natyp), intent (out) :: eu
real (kind=dp), dimension (natyp), intent (out) :: edc
real (kind=dp), dimension (natyp), intent (out) :: denefat
real (kind=dp), dimension (irm, npotd), intent (out) :: rhoc
real (kind=dp), dimension (0:lmaxd1, npotd), intent (out) :: espv
real (kind=dp), dimension (20, npotd), intent (out) :: ecore
real (kind=dp), dimension (irm*krel+(1-krel), natyp), intent (out) :: rhoorb
real (kind=dp), dimension (krel*20+(1-krel), npotd), intent (out) :: ecorerel
real (kind=dp), dimension (irm, lmpot, natyp, 2), intent (out) :: r2nef
rho2ns = t_params%rho2ns
r2nef = t_params%r2nef
rhoc = t_params%rhoc
denef = t_params%denef
denefat = t_params%denefat
espv = t_params%espv
ecore = t_params%ecore
idoldau = t_params%idoldau
lopt = t_params%lopt
eu = t_params%eu
edc = t_params%edc
chrgsemicore = t_params%chrgsemicore
if (krel==1) then
rhoorb = t_params%rhoorb
ecorerel = t_params%ecorerel
nkcore = t_params%nkcore
kapcore = t_params%kapcore
end if
end subroutine read_density
!-------------------------------------------------------------------------------
!> Summary: Read the angles variables associated with the angles of magnetic moments in a non-collinear calculation
!> Author: Philipp Ruessmann
!> Category: input-output, dirac, KKRhost
!> Deprecated: False
!> Read the angles variables associated with the angles of magnetic
!> moments in a non-collinear calculation. Read `nonco_angles`.
!-------------------------------------------------------------------------------
subroutine read_angles(t_params, natyp, theta, phi)
! read nonco_angles
use :: mod_types, only: t_inc
use :: mod_mympi, only: myrank, master
use :: mod_version_info
use :: mod_constants, only: pi
use :: mod_runoptions, only: fix_nonco_angles
implicit none
type (type_params), intent (inout) :: t_params
integer, intent (in) :: natyp
real (kind=dp), dimension (natyp), intent (out) :: theta
real (kind=dp), dimension (natyp), intent (out) :: phi
logical, dimension (natyp) :: fixdir
logical :: lread, lcheckangles, has_fixdir
integer :: i1, i_stat
real (kind=dp) :: th1, ph1
real (kind=dp), parameter :: eps = 1.0e-5_dp
! if executed first in wunfiles theta is not allocated, thus read angles from file
if (.not. allocated(t_params%theta)) then
! initialize values
theta(:) = 0.0_dp ! angles in radians
phi(:) = 0.0_dp
fixdir(:) = .false.
lread = .false.
lcheckangles = .false.
! read in nonco angles from file if it exists
inquire (file='nonco_angle.dat', exist=lread)
if (lread) then
open (unit=10, file='nonco_angle.dat', form='FORMATTED')
call version_check_header(10)
! try reading new style giving fixdir, if this fails in the first line we assume that the old style without giving fixdir is provided
read (10, *, iostat=i_stat, err=111) th1, ph1, fixdir(1)
111 if (i_stat/=0) then
has_fixdir = .false.
else
has_fixdir = .true.
end if
! now rewind the file and start reading file
rewind(10)
call version_check_header(10)
! read angles for all atoms
do i1 = 1, natyp
if (has_fixdir) then
read (10, *) th1, ph1, fixdir(i1)
else
read (10, *) th1, ph1
fixdir(i1) = .false.
end if ! has_fixdir
if ((abs(th1)<(pi+eps) .and. abs(th1)>eps) .or. (abs(ph1)<(2*pi+eps) .and. abs(ph1)>eps)) then
lcheckangles = .true.
end if
! convert to radians
theta(i1) = th1*(pi/180.0_dp)
phi(i1) = ph1*(pi/180.0_dp)
end do
close (10)
if (lcheckangles .and. ((t_inc%i_write>0) .or. (myrank==master))) then
write (1337, *) 'WARNING: Check if your nonco_angels file is correct! Found only values that are smaller than pi for theta and 2pi for &
&phi, respectively. But angles are given in degree (0...360)'
end if
write (1337, '(" I1 THETA[deg] PHI[deg] FIXDIR[boolean]")')
do i1 = 1, natyp
write (1337, '(I8,2F12.6,5x,1L)') i1, theta(i1)*180.0_dp/pi, phi(i1)/pi*180.0_dp, fixdir(i1)
end do ! i1
end if ! LREAD
! MdSD: introduce override for fixdir
if (fix_nonco_angles) then
fixdir(1:natyp) = .true.
write(1337,'("WARNING: <fix_nonco_angles>=T overrides fixdir from nonco_angles.dat file!")')
end if
! now save this also to t_params
allocate (t_params%theta(natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%theta))*kind(t_params%theta), 't_params%THETA', 'read_angles')
allocate (t_params%phi(natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%phi))*kind(t_params%phi), 't_params%PHI', 'read_angles')
allocate (t_params%fixdir(natyp), stat=i_stat)
call memocc(i_stat, product(shape(t_params%fixdir))*kind(t_params%fixdir), 't_params%fixdir', 'read_angles')
t_params%theta = theta
t_params%phi = phi
t_params%fixdir = fixdir
else ! not first run: information saved in t_params
theta = t_params%theta
phi = t_params%phi
fixdir = t_params%fixdir
end if
end subroutine read_angles
end module mod_wunfiles
