wrt_model_j3d.f90

Go to the documentation of this file.
00001 subroutine wrt_model(Na1,Na2,Na3,n_occ,JR,WR) 
00002 implicit none 
00003 integer::Na1,Na2,Na3,n_occ 
00004 integer::N_element 
00005 integer::ia1,ia2,ia3,ib,jb,i 
00006 integer,allocatable::unit_vec(:)!unit_vec(N_element) 
00007 complex(8)::JR(n_occ,n_occ,-Na1:Na1,-Na2:Na2,-Na3:Na3)
00008 real(8)::WR(-Na1:Na1,-Na2:Na2,-Na3:Na3)
00009 real(8),parameter::au=27.21151d0
00010 !
00011 N_element=(2*Na1+1)*(2*Na2+1)*(2*Na3+1)  
00012 !
00013 !OPEN(302,W,FILE='zvo_jr.dat') 
00014 !
00015 OPEN(302,FILE='zvo_jr.dat') 
00016 write(302,'(a)')'wannier90 format for vmcdry.out or HPHI -sdry'
00017 write(302,'(i10)') n_occ
00018 write(302,'(i10)') N_element 
00019 !
00020 allocate(unit_vec(N_element)); unit_vec=1
00021 write(302,'(15i5)')(unit_vec(i),i=1,N_element) 
00022 deallocate(unit_vec) 
00023 do ia1=-Na1,Na1
00024  do ia2=-Na2,Na2 
00025   do ia3=-Na3,Na3 
00026    do ib=1,n_occ
00027     do jb=1,n_occ
00028      write(302,'(i5,i5,i5,i5,i5,2f15.10)') ia1,ia2,ia3,ib,jb,JR(ib,jb,ia1,ia2,ia3)*WR(ia1,ia2,ia3)*au   
00029     enddo!jb
00030    enddo!ib
00031   enddo!ia3
00032  enddo!ia2
00033 enddo!ia1 
00034 return
00035 end