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module param implicit none integer xn,yn,ne,len2 parameter(xn = 30,yn = 30, len2=xn*yn) integer,parameter::N = xn*yn*8 integer,parameter::up = xn complex,parameter::im=(0.,1.) real,parameter::pi = 3.14159265359 complex Ham(N,N) integer bry(4,len2) real mu,tx,ty,delx,dely,ax,ay,m0,bcy,bcx integer::lda = N integer,parameter::lwmax=2*N+N**2 real,allocatable::w(:) complex,allocatable::work(:) real,allocatable::rwork(:) integer,allocatable::iwork(:) integer lwork integer lrwork integer liwork integer info end module param
program sol use param integer m,l,i
external::fermi allocate(w(N)) allocate(work(lwmax)) allocate(rwork(1+5*N+2*N**2)) allocate(iwork(3+5*N)) Ham = (0,0) bcx = 0 bcy = 0 m0 = 1.5 tx = 1.0 ty = 1.0 mu = 0.0 ax = 1.0 ay = 1.0 del0 = 0 delx = 0.5 dely = -0.5 call matset() call waveprofile() call ldos() stop end
subroutine waveprofile() use param integer ix,iy,i,m1,m2 real re open(22,file="waveprof.dat") do iy = 1,yn do ix = 1,xn i = (iy - 1)*xn + ix re = 0 do m1 = 0,7 do m2 = -3,4 re = re + abs(Ham(i + m1*len2,xn*yn*4 + m2))**2.0 end do end do write(22,*)ix,iy,re end do end do close(22) end subroutine waveprofile
subroutine matset() use param integer m,l,k1,k2 Ham = (0,0) call diag() call kinetic() do m = 0,3 do l = 0,3 do k1 = 1,len2 do k2 = 1,len2 Ham(len2*4+len2*m+k1,len2*4+len2*l+k2) = -conjg(Ham(len2*m+k1,len2*l+k2)) end do end do end do end do call pair() do k1 = 1,len2 do k2 = 1,len2 Ham(len2*4+k1,len2*2+k2) = -conjg(Ham(k1,len2*6+k2)) Ham(len2*5+k1,len2*3+k2) = -conjg(Ham(len2+k1,len2*7+k2)) Ham(len2*6+k1,k2) = -conjg(Ham(len2*2+k1,len2*4+k2)) Ham(len2*7+k1,len2+k2) = -conjg(Ham(len2*3+k1,len2*5+k2)) end do end do call ishermitian() call eigsol() return end subroutine matset
real function delta(x) implicit none real x real::gamma = 0.005 delta = 1.0/3.1415926535*gamma/(x**2+gamma**2) end function delta
subroutine ldos() use param integer m,l,i real s,E real,external::delta open(12,file="ldos.dat") E = 0 do m = 1,yn do l = 1,xn k = l + (m-1)*xn s = 0 do i = 1,N s = s + delta(w(i)-E)*(abs(Ham(k,i))**2+abs(Ham(k+len2,i))**2)& + delta(w(i)+E)*(abs(Ham(k+len2*6,i))**2+abs(Ham(k+len2*7,i))**2) end do write(12,*)m,l,s end do end do close(12) return end subroutine ldos
subroutine boundary() use param integer i,ix,iy bry = 0 do iy = 1,yn do ix = 1,xn i = (iy-1)*xn + ix bry(1,i) = i + 1 if(ix.eq.xn)bry(1,i) = bry(1,i) - xn bry(2,i) = i - 1 if(ix.eq.1)bry(2,i) = bry(2,i) + xn bry(3,i) = i + xn if(iy.eq.yn)bry(3,i) = bry(3,i) - len2 bry(4,i)= i - xn if(iy.eq.1)bry(4,i) = bry(4,i) + len2 enddo enddo end subroutine boundary
subroutine diag() use param integer m,l,i do m = 1,yn do l = 1,xn i = (m-1)*xn + l Ham(i,i) = m0 + mu Ham(len2+i,len2+i) = -m0 + mu Ham(len2*2+i,len2*2+i) = m0 + mu Ham(len2*3+i,len2*3+i) = -m0 + mu end do end do do l = 1,yn do m = 2+(l-1)*xn,xn*l-1 Ham(m,m+1) = -tx/2 Ham(m,m-1) = -tx/2 Ham(len2+m,len2+m+1) = tx/2 Ham(len2+m,len2+m-1) = tx/2 Ham(len2*2+m,len2*2+m+1) = -tx/2 Ham(len2*2+m,len2*2+m-1) = -tx/2 Ham(len2*3+m,len2*3+m+1) = tx/2 Ham(len2*3+m,len2*3+m-1) = tx/2 end do end do do m = 1,yn Ham(m*xn,m*xn-(xn-1)) = -tx/2*bcx Ham(m*xn,m*xn-1) = -tx/2 Ham(1+(m-1)*xn,1+(m-1)*xn+1) = -tx/2 Ham(1+(m-1)*xn,m*xn) = -tx/2*bcx Ham(len2+m*xn,m*xn-(xn-1)+len2) = tx/2*bcx Ham(len2+m*xn,m*xn-1+len2) = tx/2 Ham(len2+1+(m-1)*xn,1+(m-1)*xn+1+len2) = tx/2 Ham(len2+1+(m-1)*xn,m*xn+len2) = tx/2*bcx Ham(len2*2+m*xn,m*xn-(xn-1)+len2*2) = -tx/2*bcx Ham(len2*2+m*xn,m*xn-1+len2*2) = -tx/2 Ham(len2*2+1+(m-1)*xn,1+(m-1)*xn+1+len2*2) = -tx/2 Ham(len2*2+1+(m-1)*xn,m*xn+len2*2) = -tx/2*bcx Ham(len2*3+m*xn,m*xn-(xn-1)+len2*3) = tx/2*bcx Ham(len2*3+m*xn,m*xn-1+len2*3) = tx/2 Ham(len2*3+1+(m-1)*xn,1+(m-1)*xn+1+len2*3) = tx/2 Ham(len2*3+1+(m-1)*xn,m*xn+len2*3) = tx/2*bcx end do
do m = xn+1,xn*(yn-1) Ham(m,m+up) = -ty/2 Ham(m,m-up) = -ty/2 Ham(len2+m,len2+m+up) = ty/2 Ham(len2+m,len2+m-up) = ty/2 Ham(len2*2+m,len2*2+m+up) = -ty/2 Ham(len2*2+m,len2*2+m-up) = -ty/2 Ham(len2*3+m,len2*3+m+up) = ty/2 Ham(len2*3+m,len2*3+m-up) = ty/2 end do
do m = 1,xn Ham(m,m+up) = -ty/2 Ham(m,xn*(yn-1)+m) = -ty/2*bcy Ham(xn*(yn-1)+m,m) = -ty/2*bcy Ham(xn*(yn-1)+m,xn*(yn-1)+m-up) = -ty/2 Ham(len2+m,m+up+len2) = ty/2 Ham(len2+m,xn*(yn-1)+m+len2) = ty/2*bcy Ham(len2+xn*(yn-1)+m,m+len2) = ty/2*bcy Ham(len2+xn*(yn-1)+m,xn*(yn-1)+m-up+len2) = ty/2 Ham(len2*2+m,m+up+len2*2) = -ty/2 Ham(len2*2+m,xn*(yn-1)+m+len2*2) = -ty/2*bcy Ham(len2*2+xn*(yn-1)+m,m+len2*2) = -ty/2*bcy Ham(len2*2+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*2) = -ty/2 Ham(len2*3+m,m+up+len2*3) = ty/2 Ham(len2*3+m,xn*(yn-1)+m+len2*3) = ty/2*bcy Ham(len2*3+xn*(yn-1)+m,m+len2*3) = ty/2*bcy Ham(len2*3+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*3) = ty/2 end do return end subroutine diag
subroutine kinetic() use param integer l,m do l = 1,yn do m = 2+(l-1)*xn,xn*l-1 Ham(m,len2+m+1) = -im*ax/2 Ham(m,len2+m-1) = im*ax/2 Ham(len2+m,m+1) = -im*ax/2 Ham(len2+m,m-1) = im*ax/2 Ham(len2*2+m,len2*3+m+1) = im*ax/2 Ham(len2*2+m,len2*3+m-1) = -im*ax/2 Ham(len2*3+m,len2*2+m+1) = im*ax/2 Ham(len2*3+m,len2*2+m-1) = -im*ax/2 end do end do
do m = 1,yn Ham(m*xn,len2+m*xn-(xn-1)) = -im*ax/2*bcx Ham(m*xn,len2+m*xn-1) = im*ax/2 Ham(1+(m-1)*xn,len2+1+(m-1)*xn+1) = -im*ax/2 Ham(1+(m-1)*xn,len2+m*xn) = im*ax/2*bcx Ham(len2+m*xn,m*xn-(xn-1)) = -im*ax/2*bcx Ham(len2+m*xn,m*xn-1) = im*ax/2 Ham(len2+1+(m-1)*xn,1+(m-1)*xn+1) = -im*ax/2 Ham(len2+1+(m-1)*xn,m*xn) = im*ax/2*bcx Ham(len2*2+m*xn,m*xn-(xn-1)+len2*3) = im*ax/2*bcx Ham(len2*2+m*xn,m*xn-1+len2*3) = -im*ax/2 Ham(len2*2+1+(m-1)*xn,1+(m-1)*xn+1+len2*3) = im*ax/2 Ham(len2*2+1+(m-1)*xn,m*xn+len2*3) = -im*ax/2*bcx Ham(len2*3+m*xn,m*xn-(xn-1)+len2*2) = im*ax/2*bcx Ham(len2*3+m*xn,m*xn-1+len2*2) = -im*ax/2 Ham(len2*3+1+(m-1)*xn,1+(m-1)*xn+1+len2*2) = im*ax/2 Ham(len2*3+1+(m-1)*xn,m*xn+len2*2) = -im*ax/2*bcx end do do m = xn+1,xn*(yn-1) Ham(m,len2+m+up) = ay/2 Ham(m,len2+m-up) = -ay/2 Ham(len2+m,m+up) = -ay/2 Ham(len2+m,m-up) = ay/2 Ham(len2*2+m,len2*3+m+up) = ay/2 Ham(len2*2+m,len2*3+m-up) = -ay/2 Ham(len2*3+m,len2*2+m+up) = -ay/2 Ham(len2*3+m,len2*2+m-up) = ay/2 end do
do m = 1,xn Ham(m,len2+m+up) = ay/2 Ham(m,len2+xn*(yn-1)+m) = -ay/2*bcy Ham(xn*(yn-1)+m,len2+m) = ay/2*bcy Ham(xn*(yn-1)+m,len2+xn*(yn-1)+m-up) = -ay/2 Ham(len2+m,m+up) = -ay/2 Ham(len2+m,xn*(yn-1)+m) = ay/2*bcy Ham(len2+xn*(yn-1)+m,m) = -ay/2*bcy Ham(len2+xn*(yn-1)+m,xn*(yn-1)+m-up) = ay/2 Ham(len2*2+m,m+up+len2*3) = ay/2 Ham(len2*2+m,xn*(yn-1)+m+len2*3) = -ay/2*bcy Ham(len2*2+xn*(yn-1)+m,m+len2*3) = ay/2*bcy Ham(len2*2+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*3) = -ay/2 Ham(len2*3+m,m+up+len2*2) = -ay/2 Ham(len2*3+m,xn*(yn-1)+m+len2*2) = ay/2*bcy Ham(len2*3+xn*(yn-1)+m,m+len2*2) = -ay/2*bcy Ham(len2*3+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*2) = ay/2 end do return end subroutine kinetic
subroutine pair() use param integer m,l
do l = 1,yn do m = 2+(l-1)*xn,xn*l-1 Ham(m,len2*6+m+1) = -delx/2 Ham(m,len2*6+m-1) = -delx/2 Ham(len2+m,len2*7+m+1) = -delx/2 Ham(len2+m,len2*7+m-1) = -delx/2 Ham(len2*2+m,len2*4+m+1) = delx/2 Ham(len2*2+m,len2*4+m-1) = delx/2 Ham(len2*3+m,len2*5+m+1) = delx/2 Ham(len2*3+m,len2*5+m-1) = delx/2 end do end do
do m = 1,yn Ham(m*xn,len2*6+m*xn-(xn-1)) = -delx/2*bcx Ham(m*xn,len2*6+m*xn-1) = -delx/2 Ham(1+(m-1)*xn,len2*6+1+(m-1)*xn+1) = -delx/2 Ham(1+(m-1)*xn,len2*6+m*xn) = -delx/2*bcx Ham(len2+m*xn,m*xn-(xn-1)+len2*7) = -delx/2*bcx Ham(len2+m*xn,m*xn-1+len2*7) = -delx/2 Ham(len2+1+(m-1)*xn,1+(m-1)*xn+1+len2*7) = -delx/2 Ham(len2+1+(m-1)*xn,m*xn+len2*7) = -delx/2*bcx Ham(len2*2+m*xn,m*xn-(xn-1)+len2*4) = delx/2*bcx Ham(len2*2+m*xn,m*xn-1+len2*4) = delx/2 Ham(len2*2+1+(m-1)*xn,1+(m-1)*xn+1+len2*4) = delx/2 Ham(len2*2+1+(m-1)*xn,m*xn+len2*4) = delx/2*bcx Ham(len2*3+m*xn,m*xn-(xn-1)+len2*5) = delx/2*bcx Ham(len2*3+m*xn,m*xn-1+len2*5) = delx/2 Ham(len2*3+1+(m-1)*xn,1+(m-1)*xn+1+len2*5) = delx/2 Ham(len2*3+1+(m-1)*xn,m*xn+len2*5) = delx/2*bcx end do do m = xn+1,xn*(yn-1) Ham(m,len2*6+m+up) = -dely/2 Ham(m,len2*6+m-up) = -dely/2 Ham(len2+m,len2*7+m+up) = -dely/2 Ham(len2+m,len2*7+m-up) = -dely/2 Ham(len2*2+m,len2*4+m+up) = dely/2 Ham(len2*2+m,len2*4+m-up) = dely/2 Ham(len2*3+m,len2*5+m+up) = dely/2 Ham(len2*3+m,len2*5+m-up) = dely/2 end do do m = 1,xn Ham(m,len2*6+m+up) = -dely/2 Ham(m,len2*6+xn*(yn-1)+m) = -dely/2*bcy Ham(xn*(yn-1)+m,len2*6+m) = -dely/2*bcy Ham(xn*(yn-1)+m,len2*6+xn*(yn-1)+m-up) = -dely/2 Ham(len2+m,m+up+len2*7) = -dely/2 Ham(len2+m,xn*(yn-1)+m+len2*7) = -dely/2*bcy Ham(len2+xn*(yn-1)+m,m+len2*7) = -dely/2*bcy Ham(len2+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*7) = -dely/2 Ham(len2*2+m,m+up+len2*4) = dely/2 Ham(len2*2+m,xn*(yn-1)+m+len2*4) = dely/2*bcy Ham(len2*2+xn*(yn-1)+m,m+len2*4) = dely/2*bcy Ham(len2*2+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*4) = dely/2 Ham(len2*3+m,m+up+len2*5) = dely/2 Ham(len2*3+m,xn*(yn-1)+m+len2*5) = dely/2*bcy Ham(len2*3+xn*(yn-1)+m,m+len2*5) = dely/2*bcy Ham(len2*3+xn*(yn-1)+m,xn*(yn-1)+m-up+len2*5) = dely/2 end do return end subroutine pair
subroutine ishermitian() use param integer i,j do i = 1,N do j = 1,N if (Ham(i,j) .ne. conjg(Ham(j,i)))then open(16,file = 'hermitian.dat') write(16,*)i,j write(16,*)Ham(i,j) write(16,*)Ham(j,i) write(16,*)"====================" close(16) stop end if end do end do return end subroutine ishermitian subroutine eigsol() use param integer m lwork = -1 liwork = -1 lrwork = -1 call cheevd('V','U',N,Ham,lda,w,work,lwork,rwork,lrwork,iwork,liwork,info) lwork = min(2*N+N**2, int( work( 1 ) ) ) lrwork = min(1+5*N+2*N**2, int( rwork( 1 ) ) ) liwork = min(3+5*N, iwork( 1 ) ) call cheevd('V','U',N,Ham,lda,w,work,lwork,rwork,lrwork,iwork,liwork,info) if( info .GT. 0 ) then open(11,file="mes.txt",status="unknown") write(11,*)'The algorithm failed to compute eigenvalues.' close(11) end if open(12,file="eigval.dat",status="unknown") do m = 1,N write(12,*)m,w(m) end do close(12) return end subroutine eigsol
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