Line data    Source code

       1              : !--------------------------------------------------------------------------------
       2              : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3              : ! This file is part of FLEUR and available as free software under the conditions
       4              : ! of the MIT license as expressed in the LICENSE file in more detail.
       5              : !--------------------------------------------------------------------------------
       6              : 
       7              :       module m_wann_ioncharge_gen
       8              :       use m_juDFT
       9              :       contains
      10            0 :       subroutine wann_ioncharge_gen(
      11              :      >               num_atoms,ntype,natd,
      12            0 :      >               neq,zatom,pos,
      13            0 :      <               ioncharge)
      14              : c********************************************
      15              : c     Utility routine used to set up or read 
      16              : c     the file 'ioncharge'.
      17              : c     Frank Freimuth
      18              : c********************************************
      19              :       implicit none
      20              :       integer, intent(in)          :: num_atoms
      21              :       integer, intent(in)          :: ntype
      22              :       integer, intent(in)          :: natd
      23              :       integer, intent(in)          :: neq(ntype)
      24              :       real,    intent(in)          :: pos(3,natd)
      25              :       real,    intent(in)          :: zatom(ntype)
      26              :       real,    intent(out)         :: ioncharge(num_atoms)
      27              : 
      28              :       character*2                  :: namat2(0:103)
      29            0 :       character(len=2),allocatable :: namat(:)
      30              :       integer                      :: ind,k,j
      31              :       logical                      :: l_file
      32              :       integer                      :: num_symbols
      33              :       real                         :: charge
      34              :       character(len=2)             :: symbol
      35              : 
      36              :       DATA namat2/'va',' H','He','Li','Be',
      37              :      +     ' B',' C',' N',' O',' F','Ne',
      38              :      +     'Na','Mg','Al','Si',' P',' S','Cl','Ar',' K','Ca','Sc','Ti',
      39              :      +     ' V','Cr','Mn','Fe','Co','Ni','Cu','Zn','Ga','Ge','As','Se',
      40              :      +     'Br','Kr','Rb','Sr',' Y','Zr','Nb','Mo','Tc','Ru','Rh','Pd',
      41              :      +     'Ag','Cd','In','Sn','Sb','Te',' I','Xe','Cs','Ba','La','Ce',
      42              :      +     'Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb',
      43              :      +     'Lu','Hf','Ta',' W','Re','Os','Ir','Pt','Au','Hg','Tl','Pb',
      44              :      +     'Bi','Po','At','Rn','Fr','Ra','Ac','Th','Pa',' U','Np','Pu',
      45              :      +     'Am','Cm','Bk','Cf','Es','Fm','Md','No','Lw'/
      46              : 
      47            0 :       call timestart("wann_ioncharge_gen")
      48              : 
      49            0 :       allocate( namat(num_atoms) )
      50            0 :       ind=0
      51            0 :       do j=1,ntype
      52            0 :          do k=1,neq(j)
      53            0 :             ind=ind+1
      54            0 :             namat(ind)=namat2(nint(zatom(j)))
      55              :          enddo
      56              :       enddo
      57              : 
      58            0 :       inquire(file='ioncharge',exist=l_file)
      59            0 :       if(.not.l_file)then
      60            0 :        ioncharge=0.0
      61            0 :        open(400,file='IONS',status='old')
      62            0 :        read(400,*)num_symbols
      63            0 :        do j=1,num_symbols
      64            0 :          read(400,fmt=333)symbol,charge
      65            0 :          write(*,fmt=333)symbol,charge
      66            0 :          do k=1,num_atoms
      67            0 :             if(namat(k)==symbol)then
      68            0 :                ioncharge(k)=charge
      69              :             endif
      70              :          enddo
      71              :        enddo
      72            0 :        close(400)
      73              :  333   format(a2,1x,f10.6)
      74            0 :        open(300,file='ioncharge')
      75            0 :        do j=1,num_atoms
      76            0 :           write(300,*)ioncharge(j)
      77              :        enddo
      78            0 :        close(300)
      79              :       endif 
      80              : 
      81            0 :       open(300,file='ioncharge')
      82            0 :       do j=1,num_atoms
      83            0 :          read(300,*)ioncharge(j)
      84              :       enddo
      85            0 :       close(300)
      86              : 
      87            0 :       write(666,*)"ionic charges:"
      88            0 :       do j=1,num_atoms
      89            0 :          write(666,fmt=111)namat(j),ioncharge(j),pos(:,j)
      90              :       enddo
      91              :  111  format(a2," ",f6.3," ",3f8.3)
      92              : 
      93            0 :       call timestop("wann_ioncharge_gen")
      94            0 :       end subroutine wann_ioncharge_gen
      95              :       end module m_wann_ioncharge_gen