我试图在更大的代码中找到一个错误并将问题隔离到以下代码片段，我将其放入一个单独的程序进行故障排除。为什么在矩阵“Ga”的一个入口（并且只有一个）通过用零初始化HEB而改变？如果我删除此初始化，两个“Ga”输出将是相同的。请向下滚动到底部以查看问题所在的位置。非常感谢你，这让我疯狂。我使用ifort进行编译。
program AC
implicit none
integer, parameter :: dp = selected_real_kind(15, 307)
integer :: n, ndim, k, j, i, l, m, o, steps
real(dp) :: emax, omega, pi, EFermi, auev
complex(dp) :: Grs,Gas, ACCond, tinyc, cunit, czero, cone
complex(dp), allocatable :: GammaL(:,:)
complex(dp), allocatable :: GammaL_EB(:,:)
complex(dp), allocatable :: Gr(:,:)
complex(dp), allocatable :: Ga(:,:)
complex(dp), allocatable :: GrInv(:,:)
complex(dp), allocatable :: GaInv(:,:)
complex(dp), allocatable :: GrDiag(:,:)
complex(dp), allocatable :: GaDiag(:,:)
complex(dp), allocatable :: GrInvDiag(:,:)
complex(dp), allocatable :: GaInvDiag(:,:)
complex(dp), allocatable :: GammaR(:,:)
complex(dp), allocatable :: GammaR_EB(:,:)
complex(dp), allocatable :: R(:,:)
complex(dp), allocatable :: Yc(:,:)
complex(dp), allocatable :: Yd(:,:)
complex(dp), allocatable :: AnaInt(:,:)
complex(dp), allocatable :: H(:,:)
complex(dp), allocatable :: HEB(:,:)
complex(dp), allocatable :: HamEff(:,:)
complex(dp), allocatable :: EigVec(:,:)
complex(dp), allocatable :: InvEigVec(:,:)
complex(dp), allocatable :: EigVal(:)
complex(dp), allocatable :: ctemp(:,:)
complex(dp), allocatable :: S(:,:)
complex(dp), allocatable :: SelfL(:,:)
complex(dp), allocatable :: SelfR(:,:)
complex(dp), allocatable :: SHalf(:,:)
complex(dp), allocatable :: InvSHalf(:,:)
complex(dp), allocatable :: Abba(:,:)
complex(dp), allocatable :: Integrand(:,:)
complex(dp), allocatable :: HDiag(:,:)
complex(dp), allocatable :: unity(:,:)
!Lapack arrays and variables
integer :: info, lwork
complex(dp), allocatable :: work(:)
real(dp), allocatable :: rwork(:)
integer,allocatable :: ipiv(:)
!########################################################################
!Constants
pi = 3.14159265359
cunit = (0,1)
czero = (0,0)
cone = (1,0)
tinyc = (0.0, 0.000000000001)
!System and calculation parameters
ndim = 3 !Dimension of the Hamiltonian
lwork = ndim*ndim
EFermi = 0.0
emax = 5.0 !Energy in eV to which the admittance is to be calculated
steps = 1000 !Number of energy steps for the admittance calculation
allocate(Integrand(ndim,ndim))
allocate(H(ndim,ndim))
allocate(Yc(ndim,ndim))
allocate(Yd(ndim,ndim))
allocate(S(ndim,ndim))
allocate(SelfL(ndim,ndim))
allocate(SelfR(ndim,ndim))
allocate(HamEff(ndim,ndim))
allocate(GammaR(ndim,ndim))
allocate(GammaL(ndim,ndim))
allocate(AnaInt(ndim,ndim))
allocate(EigVec(ndim,ndim))
allocate(EigVal(ndim))
allocate(InvEigVec(ndim,ndim))
allocate(R(ndim,ndim))
allocate(GammaL_EB(ndim,ndim))
allocate(GammaR_EB(ndim,ndim))
allocate(HEB(ndim,ndim))
allocate(Ga(ndim,ndim))
allocate(Gr(ndim,ndim))
allocate(GaInv(ndim,ndim))
allocate(GrInv(ndim,ndim))
allocate(GaDiag(ndim,ndim))
allocate(GrDiag(ndim,ndim))
allocate(GaInvDiag(ndim,ndim))
allocate(GrInvDiag(ndim,ndim))
allocate(Abba(ndim,ndim))
allocate(HDiag(ndim,ndim))
allocate(unity(ndim,ndim))
!################################################
!Definition of the trial system
H = reshape((/ -0.3, -0.8, -0.2, -0.8, -0.5, -0.14, -0.2, -0.14, -0.24 /), shape(H))
SelfL = reshape((/ -0.1*cunit, -0.3*cunit, -0.0*cunit, -0.3*cunit, -0.0*cunit, -0.0*cunit, -0.0*cunit, -0.0*cunit, -0.0*cunit /), shape(SelfL))
SelfR = reshape((/ -0.0*cunit, -0.0*cunit, -0.0*cunit, -0.0*cunit, -0.0*cunit, -0.6*cunit, -0.0*cunit, -0.6*cunit, -0.3*cunit /), shape(SelfR))
HamEff(:,:)=(H(:,:) + SelfL(:,:) + SelfR(:,:))
GammaL(:,:)=(-2.0 * cmplx(aimag(SelfL(:,:)),0.0_dp,dp))
GammaR(:,:)=(-2.0 * cmplx(aimag(SelfR(:,:)),0.0_dp,dp))
unity(:,:) = 0.0_dp
do i=1,ndim
unity(i,i) = cone
end do
!Calculate Eigenvalues and Eigenvectors of the Hamiltonian (Checked! Yields correct Eigenvalues for trial matrix).
!In the PDF: B = EigVec, B^(-1) = InvEigVec, Hk = EigVal
allocate(ctemp(ndim,ndim))
allocate(work(lwork),rwork(2*ndim))
ctemp(:,:) = HamEff(:,:)
call zgeev('N', 'V', ndim, ctemp, ndim, EigVal, InvEigVec, ndim, EigVec, ndim, work, lwork, rwork, info)
deallocate(work,rwork)
deallocate(ctemp)
InvEigVec(:,:)=EigVec(:,:)
lwork = 3*ndim
allocate(ipiv(ndim))
allocate(work(lwork))
call zgetrf(ndim,ndim,InvEigVec,ndim,ipiv,info)
call zgetri(ndim,InvEigVec,ndim,ipiv,work,lwork,info)
deallocate(work)
deallocate(ipiv)
!Green Function at E=2
GrInv(i,j) = 0.0_dp
GaInv(i,j) = 0.0_dp
Gr(i,j) = 0.0_dp
Ga(i,j) = 0.0_dp
do i=1,ndim
do j=1,ndim
GrInv(i,j) = (3.0_dp + tinyc)*unity(i,j) - HamEff(i,j)
end do
end do
do i=1,ndim
do j=1,ndim
GaInv(i,j) = (3.0_dp - tinyc)*unity(i,j) - conjg(HamEff(j,i))
end do
end do
!Matrix Inversions
Ga(:,:)=GaInv(:,:)
lwork = 3*ndim
allocate(ipiv(ndim))
allocate(work(lwork))
call zgetrf(ndim,ndim,Ga,ndim,ipiv,info)
call zgetri(ndim,Ga,ndim,ipiv,work,lwork,info)
deallocate(work)
deallocate(ipiv)
Gr(:,:)=GrInv(:,:)
lwork = 3*ndim
allocate(ipiv(ndim))
allocate(work(lwork))
call zgetrf(ndim,ndim,Gr,ndim,ipiv,info)
call zgetri(ndim,Gr,ndim,ipiv,work,lwork,info)
deallocate(work)
deallocate(ipiv)
GrInvDiag(i,j) = 0.0_dp
GaInvDiag(i,j) = 0.0_dp
GrDiag(i,j) = 0.0_dp
GaDiag(i,j) = 0.0_dp
do i=1,ndim
do j=1,ndim
GrInvDiag(i,j) = (3.0_dp + tinyc)*unity(i,j) - HDiag(i,j)
end do
end do
do i=1,ndim
do j=1,ndim
GaInvDiag(i,j) = (3.0_dp - tinyc)*unity(i,j) - conjg(HDiag(j,i))
end do
end do
!Matrix Inversions
GaDiag(:,:)=GaInvDiag(:,:)
lwork = 3*ndim
allocate(ipiv(ndim))
allocate(work(lwork))
call zgetrf(ndim,ndim,GaDiag,ndim,ipiv,info)
call zgetri(ndim,GaDiag,ndim,ipiv,work,lwork,info)
deallocate(work)
deallocate(ipiv)
GrDiag(:,:)=GrInvDiag(:,:)
lwork = 3*ndim
allocate(ipiv(ndim))
allocate(work(lwork))
call zgetrf(ndim,ndim,GrDiag,ndim,ipiv,info)
call zgetri(ndim,GrDiag,ndim,ipiv,work,lwork,info)
deallocate(work)
deallocate(ipiv)
!The problem occurs here. Why does an entry of Ga get deleted by initialization of a new array HEB?
write(*,*) Ga
write(*,*) "--------------------"
HEB(i,j) = 0.0_dp
write(*,*) Ga
!#############################################
deallocate(Integrand)
deallocate(HEB)
deallocate(Yc)
deallocate(Yd)
deallocate(HamEff)
deallocate(GammaR)
deallocate(GammaL)
deallocate(Ga)
deallocate(Gr)
deallocate(GaInv)
deallocate(GrInv)
deallocate(GaDiag)
deallocate(GrDiag)
deallocate(GaInvDiag)
deallocate(GrInvDiag)
deallocate(AnaInt)
deallocate(EigVec)
deallocate(EigVal)
deallocate(InvEigVec)
deallocate(H)
deallocate(S)
deallocate(SelfL)
deallocate(SelfR)
deallocate(R)
deallocate(GammaL_EB)
deallocate(GammaR_EB)
deallocate(Abba)
deallocate(HDiag)
deallocate(unity)
end program AC
答案 0 :(得分：3)
正如ShinTakezou指出的那样，在i循环之外使用j和DO似乎有问题。除非重新初始化，否则用于DO循环的变量比其最后一个值大1（即，如果要将其打印到屏幕，则会找到i=j=4）。显然，内存地址HEB(4,4)与GA(3,1)的内存地址对齐。
解决此问题的方法是使用HEB=0._dp或HEB(:,:)=0._dp，您将在print语句之前和之后得到相同的答案。