!-----------------------------------------------------------------------------------------!
! 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: Driver for the calculation of core state
!> Author:
!> Driver for the calculation of core state
!------------------------------------------------------------------------------------
module mod_rhocore
contains
!-------------------------------------------------------------------------------
!> Summary: Driver for the calculation of core state
!> Author:
!> Category: core-electrons, KKRhost
!> Deprecated: False
!> Driver for the calculation of core state
!-------------------------------------------------------------------------------
subroutine rhocore(nsra,ispin,nspin,i1,drdi,r,visp,a,b,zat,ircut,rhoc,ecore,ncore,&
lcore,cscl,vtrel,btrel,rmrel,drdirel,r2drdirel,zrel,jwsrel,irshift,ecorerel, &
nkcore,kapcore)
use :: mod_datatypes, only: dp
use :: global_variables
use :: mod_corel
use :: mod_drvcore
implicit none
real (kind=dp) :: a, b, zat
integer :: jwsrel, zrel, irshift
integer :: i1, ispin, ncore, nspin, nsra
real (kind=dp) :: drdi(irmd), ecore(20*(krel+1)), r(irmd), rhoc(irmd, 2), visp(irmd)
integer :: ircut(0:ipand), lcore(20*(krel+1))
! ===================================================================
! ..
! .. Local Scalars ..
! ..
real (kind=dp) :: ecorerel(krel*20+(1-krel), 2)
integer :: nkcore(20), kapcore(20*2)
real (kind=dp) :: cscl(krel*lmaxd+1)
real (kind=dp) :: vtrel(irmd*krel+(1-krel))
real (kind=dp) :: btrel(irmd*krel+(1-krel))
real (kind=dp) :: drdirel(irmd*krel+(1-krel)), r2drdirel(irmd*krel+(1-krel)), rmrel(irmd*krel+(1-krel))
! .. External Subroutines ..
! --------------------------------------------------------------
! ipr=0 : do not write state dependent information
real (kind=dp) :: qc, qc1, rmax
integer :: ipr, nr
save :: qc
! ipr=1 : write something
! ipr=2 : write all (for debugging)
! --------------------------------------------------------------
! =======================================================================
! non/scalar-relativistic OR relativistic
ipr = 0
if (ispin==1) qc = 0.0e0_dp
nr = ircut(1)
rmax = r(nr)
! =======================================================================
if (krel==0) then
! =======================================================================
call corel(nsra, ipr, i1, rhoc(1,ispin), visp, ecore, lcore, ncore, drdi, zat, qc1, a, b, ispin, nspin, nr, rmax, irmd)
! non/scalar-relativistic OR relativistic
if (ipr/=0) write (1337, fmt=100) i1
qc = qc + qc1
if (ispin==nspin) write (1337, fmt=110) zat, qc
! =======================================================================
else
call drvcore(ipr, i1, lcore, ncore, cscl, vtrel, btrel, rmrel, a, b, drdirel, r2drdirel, zrel, jwsrel, irshift, rhoc, ecorerel, nkcore, kapcore, ecore, lmaxd, irmd)
end if
return
100 format (1x, 5('*'), ' core-relaxation for ', i3, 'th cell', ' was done ', 5('*'))
110 format (4x, 'nuclear charge ', f10.6, 9x, 'core charge = ', f10.6)
end subroutine rhocore
end module mod_rhocore
