sub_eigenvalue.f90

Go to the documentation of this file.
00001 subroutine make_eks(NTK,NWF,Na1,Na2,Na3,HmatR,pf,EKS,VKS)  
00002   implicit none 
00003   integer::NTK,NWF,Na1,Na2,Na3 
00004   complex(8)::pf(-Na1:Na1,-Na2:Na2,-Na3:Na3,NTK)   
00005   complex(8)::HmatR(NWF,NWF,-Na1:Na1,-Na2:Na2,-Na3:Na3)   
00006   complex(8),allocatable::Hin(:,:)!Hin(NWF,NWF)          
00007   real(8),allocatable::E_TMP_R(:)!E_TMP_R(NWF)           
00008   integer::ik,ib,jb,ia1,ia2,ia3
00009   complex(8)::SUM_CMPX 
00010   real(8)::EKS(NWF,NTK)           
00011   complex(8)::VKS(NWF,NWF,NTK)  
00012   !
00013   !HKS IN WANNIER BASIS. AND DIAGONALIZE
00014   !
00015   allocate(Hin(NWF,NWF)); Hin=0.0d0           
00016   allocate(E_TMP_R(NWF)); E_TMP_R=0.0d0            
00017   !
00018   EKS=0.0d0 
00019   VKS=0.0d0 
00020   do ik=1,NTK 
00021    Hin(:,:)=0.0D0               
00022    do ib=1,NWF      
00023     do jb=1,NWF      
00024      SUM_CMPX=0.0D0                    
00025      do ia1=-Na1,Na1 
00026       do ia2=-Na2,Na2 
00027        do ia3=-Na3,Na3 
00028         SUM_CMPX=SUM_CMPX+HmatR(ib,jb,ia1,ia2,ia3)*pf(ia1,ia2,ia3,ik)  
00029        enddo!ia3            
00030       enddo!ia2                       
00031      enddo!ia1
00032      Hin(ib,jb)=SUM_CMPX           
00033     enddo!jb 
00034    enddo!ib 
00035    E_TMP_R(:)=0.0D0 
00036    call diagV(NWF,Hin(1,1),E_TMP_R(1)) 
00037    EKS(:,ik)=E_TMP_R(:) 
00038    VKS(:,:,ik)=Hin(:,:) 
00039   enddo!ik 
00040   deallocate(Hin,E_TMP_R) 
00041   !
00042 return
00043 end
00044 
00045 subroutine make_emk(NTK,NWF,nsgm,Na1,Na2,Na3,HmatT,pf,EMK)  
00046   implicit none 
00047   integer::NTK,NWF,nsgm,Na1,Na2,Na3 
00048   complex(8)::pf(-Na1:Na1,-Na2:Na2,-Na3:Na3,NTK)   
00049   !complex(8)::HmatT(NWF,NWF,-Na1:Na1,-Na2:Na2,-Na3:Na3,nsgm)   
00050   complex(4)::HmatT(NWF,NWF,-Na1:Na1,-Na2:Na2,-Na3:Na3,nsgm)   
00051   complex(8)::larger_en
00052   complex(8),allocatable::Hin(:,:)!Hin(NWF,NWF)          
00053   complex(8),allocatable::E_TMP_C(:)!E_TMP_C(NWF)           
00054   integer::LDVL,LDVR,LWORK,ind 
00055   complex(8),ALLOCATABLE::VL(:,:)
00056   complex(8),ALLOCATABLE::VR(:,:)
00057   complex(8),ALLOCATABLE::work_zgeev(:)
00058   real(8),ALLOCATABLE::rwork_zgeev(:)
00059   integer::ie,ik,ib,jb,ia1,ia2,ia3,i,j
00060   complex(8)::SUM_CMPX 
00061   complex(8)::EMK(NWF,NTK,nsgm)           
00062   !
00063   do ie=1,nsgm
00064    LWORK=5*NWF;LDVL=NWF;LDVR=NWF;ind=0                 
00065 !$OMP PARALLEL PRIVATE(ik,ib,jb,ia1,ia2,ia3,SUM_CMPX,Hin,E_TMP_C,VL,VR,work_zgeev,rwork_zgeev,i,j,larger_en)
00066    allocate(VL(LDVL,NWF))
00067    allocate(VR(LDVR,NWF))
00068    allocate(work_zgeev(LWORK))
00069    allocate(rwork_zgeev(2*NWF))
00070    allocate(Hin(NWF,NWF)); Hin=0.0d0           
00071    allocate(E_TMP_C(NWF)); E_TMP_C=0.0d0            
00072 !$OMP DO
00073    do ik=1,NTK 
00074     Hin(:,:)=0.0D0               
00075     do ib=1,NWF      
00076      do jb=1,NWF      
00077       SUM_CMPX=0.0D0                    
00078       do ia1=-Na1,Na1 
00079        do ia2=-Na2,Na2 
00080         do ia3=-Na3,Na3 
00081          SUM_CMPX=SUM_CMPX+HmatT(ib,jb,ia1,ia2,ia3,ie)*pf(ia1,ia2,ia3,ik)  
00082         enddo!ia3            
00083        enddo!ia2                       
00084       enddo!ia1
00085       Hin(ib,jb)=SUM_CMPX           
00086      ENDDO!jb 
00087     ENDDO!ib 
00088     !write(6,*)Hin
00089     E_TMP_C(:)=0.0d0  
00090     call zgeev("N","N",NWF,Hin,NWF,E_TMP_C,VL,NWF,VR,NWF,work_zgeev,LWORK,rwork_zgeev,ind)
00091     if(ind/=0) write(6,*) ind,ik,ib 
00092     !
00093     do i=1,NWF-1
00094      do j=i+1,NWF 
00095       if(dble(E_TMP_C(i))>dble(E_TMP_C(j)))then 
00096        larger_en=E_TMP_C(i)
00097        E_TMP_C(i)=E_TMP_C(j) 
00098        E_TMP_C(j)=larger_en 
00099       endif 
00100      enddo!j 
00101     enddo!i 
00102     do ib=1,NWF  
00103      EMK(ib,ik,ie)=E_TMP_C(ib) 
00104     enddo!ib  
00105     !
00106    enddo!ik 
00107 !$OMP END DO
00108     deallocate(VL,VR,work_zgeev,rwork_zgeev,Hin,E_TMP_C) 
00109 !$OMP END PARALLEL
00110    write(6,*)'ie=',ie 
00111   enddo !ie 
00112   !
00113   !
00114 return
00115 end