332 lines
9.4 KiB
Fortran
332 lines
9.4 KiB
Fortran
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program bcc
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implicit none
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integer :: nside,nsite,nelec
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integer :: ix,iy,iz,kx,ky,kz
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integer :: i,k, ielec,kelec,info
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real*8 :: start,finish
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real*8 :: factor
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real*8 :: zpe
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real*8 :: denom1,denom2,numxy,numxz,numyz,fx,fy,fz
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real*8 :: work(8)
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real*8,allocatable :: sin2(:),cos2(:)
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real*8,allocatable :: cmat(:,:,:,:,:)
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real*8,allocatable :: caux(:,:,:,:,:)
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real*8,allocatable :: cmatk(:,:,:,:,:)
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real*8,allocatable :: omega2(:,:)
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open(unit=10,file='input')
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read(10,*) nside
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close(10)
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call cpu_time(start)
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nsite = 2*nside
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nelec = nside**3*2
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write(6,*) "total number of electrons",nelec
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allocate (cmat(3,3,nsite,nsite,nsite))
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allocate (caux(3,3,nsite,nsite,nsite))
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allocate (cmatk(3,3,nsite,nsite,nsite))
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allocate (sin2(nsite))
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allocate (cos2(nsite))
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allocate (omega2(3,nelec))
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factor=acos(-1d0)/nsite
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do i = 0, nsite-1
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sin2(i+1) = (sin(factor*i))**2
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cos2(i+1) = (cos(factor*i))**2
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enddo
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!
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! calculate C(0)
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!
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cmat = 0d0
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (ix+iy+iz==0) cycle
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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denom1 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**(1.5d0)
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denom2 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**(2.5d0)
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cmat(1,1,1,1,1) = cmat(1,1,1,1,1) + 3d0*sin2(ix+1)*cos2(ix+1)/denom2 + (sin2(ix+1) - cos2(ix+1))/denom1
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cmat(2,2,1,1,1) = cmat(2,2,1,1,1) + 3d0*sin2(iy+1)*cos2(iy+1)/denom2 + (sin2(iy+1) - cos2(iy+1))/denom1
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cmat(3,3,1,1,1) = cmat(3,3,1,1,1) + 3d0*sin2(iz+1)*cos2(iz+1)/denom2 + (sin2(iz+1) - cos2(iz+1))/denom1
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enddo
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enddo
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enddo
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!
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! calculate C(i) for i not equal to 0
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!
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (ix+iy+iz==0) cycle
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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denom1 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**1.5d0
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denom2 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**2.5d0
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numxy = -3d0*sin(factor*ix)*cos(factor*ix)*sin(factor*iy)*cos(factor*iy)
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numxz = -3d0*sin(factor*ix)*cos(factor*ix)*sin(factor*iz)*cos(factor*iz)
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numyz = -3d0*sin(factor*iy)*cos(factor*iy)*sin(factor*iz)*cos(factor*iz)
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cmat(1,1,ix+1,iy+1,iz+1) = -3d0*sin2(ix+1)*cos2(ix+1)/denom2 + (cos2(ix+1) - sin2(ix+1))/denom1
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cmat(2,2,ix+1,iy+1,iz+1) = -3d0*sin2(iy+1)*cos2(iy+1)/denom2 + (cos2(iy+1) - sin2(iy+1))/denom1
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cmat(3,3,ix+1,iy+1,iz+1) = -3d0*sin2(iz+1)*cos2(iz+1)/denom2 + (cos2(iz+1) - sin2(iz+1))/denom1
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cmat(1,2,ix+1,iy+1,iz+1) = numxy/denom2
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cmat(1,3,ix+1,iy+1,iz+1) = numxz/denom2
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cmat(2,3,ix+1,iy+1,iz+1) = numyz/denom2
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enddo
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enddo
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enddo
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cmat(2,1,:,:,:) = cmat(1,2,:,:,:)
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cmat(3,1,:,:,:) = cmat(1,3,:,:,:)
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cmat(3,2,:,:,:) = cmat(2,3,:,:,:)
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factor = 3d0*(acos(-1d0))**2/nsite**3
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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cmat(:,:,ix+1,iy+1,iz+1) = cmat(:,:,ix+1,iy+1,iz+1)*factor
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enddo
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enddo
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enddo
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!
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! calculate sum_{i} C_ab(i) cos(2pi k.i/2n) using index decoupling,
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! i.e., cos (x + y) = cos(x)cos(y)-sin(x)sin(y)
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!
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factor = 2*acos(-1d0)/nsite
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caux=0d0
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do ix = 0, nsite-1
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fx=factor*ix
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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do kx = 0, nsite-1
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caux(:,:,kx+1,iy+1,iz+1) = caux(:,:,kx+1,iy+1,iz+1) + cmat(:,:,ix+1,iy+1,iz+1)*cos(kx*fx)
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enddo
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enddo
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enddo
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enddo
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cmat=0d0
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do iy = 0, nsite-1
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fy=factor*iy
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do iz = 0, nsite-1
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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if (mod(iy+iz,2)==1.or.mod(kx+ky,2)==1) cycle
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cmat(:,:,kx+1,ky+1,iz+1) = cmat(:,:,kx+1,ky+1,iz+1) + caux(:,:,kx+1,iy+1,iz+1)*cos(ky*fy)
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enddo
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enddo
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enddo
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enddo
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cmatk=0d0
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do iz = 0, nsite-1
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fz=factor*iz
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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do kz = 0, nsite-1
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if (mod(kx+ky,2)==1.or.mod(kx+kz,2)==1.or.mod(ky+kz,2)==1) cycle
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cmatk(:,:,kx+1,ky+1,kz+1) = cmatk(:,:,kx+1,ky+1,kz+1) + cmat(:,:,kx+1,ky+1,iz+1)*cos(kz*fz)
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enddo
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enddo
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enddo
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enddo
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cmat=0d0
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do iy = 0, nsite-1
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fy=factor*iy
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do iz = 0, nsite-1
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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if (mod(iy+iz,2)==1.or.mod(kx+ky,2)==1) cycle
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cmat(:,:,kx+1,ky+1,iz+1) = cmat(:,:,kx+1,ky+1,iz+1) + caux(:,:,kx+1,iy+1,iz+1)*sin(ky*fy)
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enddo
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enddo
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enddo
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enddo
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do iz = 0, nsite-1
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fz=factor*iz
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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do kz = 0, nsite-1
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if (mod(kx+ky,2)==1.or.mod(kx+kz,2)==1.or.mod(ky+kz,2)==1) cycle
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cmatk(:,:,kx+1,ky+1,kz+1) = cmatk(:,:,kx+1,ky+1,kz+1) - cmat(:,:,kx+1,ky+1,iz+1)*sin(kz*fz)
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enddo
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enddo
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enddo
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enddo
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factor=acos(-1d0)/nsite
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do i = 0, nsite-1
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sin2(i+1) = (sin(factor*i))**2
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cos2(i+1) = (cos(factor*i))**2
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enddo
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!
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! calculate C(0)
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!
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cmat = 0d0
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (ix+iy+iz==0) cycle
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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denom1 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**(1.5d0)
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denom2 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**(2.5d0)
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cmat(1,1,1,1,1) = cmat(1,1,1,1,1) + 3d0*sin2(ix+1)*cos2(ix+1)/denom2 + (sin2(ix+1) - cos2(ix+1))/denom1
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cmat(2,2,1,1,1) = cmat(2,2,1,1,1) + 3d0*sin2(iy+1)*cos2(iy+1)/denom2 + (sin2(iy+1) - cos2(iy+1))/denom1
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cmat(3,3,1,1,1) = cmat(3,3,1,1,1) + 3d0*sin2(iz+1)*cos2(iz+1)/denom2 + (sin2(iz+1) - cos2(iz+1))/denom1
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enddo
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enddo
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enddo
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!
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! calculate C(i) for i not equal to 0
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!
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (ix+iy+iz==0) cycle
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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denom1 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**1.5d0
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denom2 = (sin2(ix+1)+sin2(iy+1)+sin2(iz+1))**2.5d0
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numxy = -3d0*sin(factor*ix)*cos(factor*ix)*sin(factor*iy)*cos(factor*iy)
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numxz = -3d0*sin(factor*ix)*cos(factor*ix)*sin(factor*iz)*cos(factor*iz)
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numyz = -3d0*sin(factor*iy)*cos(factor*iy)*sin(factor*iz)*cos(factor*iz)
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cmat(1,1,ix+1,iy+1,iz+1) = -3d0*sin2(ix+1)*cos2(ix+1)/denom2 + (cos2(ix+1) - sin2(ix+1))/denom1
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cmat(2,2,ix+1,iy+1,iz+1) = -3d0*sin2(iy+1)*cos2(iy+1)/denom2 + (cos2(iy+1) - sin2(iy+1))/denom1
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cmat(3,3,ix+1,iy+1,iz+1) = -3d0*sin2(iz+1)*cos2(iz+1)/denom2 + (cos2(iz+1) - sin2(iz+1))/denom1
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cmat(1,2,ix+1,iy+1,iz+1) = numxy/denom2
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cmat(1,3,ix+1,iy+1,iz+1) = numxz/denom2
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cmat(2,3,ix+1,iy+1,iz+1) = numyz/denom2
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enddo
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enddo
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enddo
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cmat(2,1,:,:,:) = cmat(1,2,:,:,:)
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cmat(3,1,:,:,:) = cmat(1,3,:,:,:)
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cmat(3,2,:,:,:) = cmat(2,3,:,:,:)
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factor = 3d0*(acos(-1d0))**2/nsite**3
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do ix = 0, nsite-1
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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cmat(:,:,ix+1,iy+1,iz+1) = cmat(:,:,ix+1,iy+1,iz+1)*factor
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enddo
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enddo
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enddo
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factor = 2*acos(-1d0)/nsite
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caux=0d0
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do ix = 0, nsite-1
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fx=factor*ix
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do iy = 0, nsite-1
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do iz = 0, nsite-1
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if (mod(ix+iy,2)==1.or.mod(ix+iz,2)==1.or.mod(iy+iz,2)==1) cycle
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do kx = 0, nsite-1
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caux(:,:,kx+1,iy+1,iz+1) = caux(:,:,kx+1,iy+1,iz+1) + cmat(:,:,ix+1,iy+1,iz+1)*sin(kx*fx)
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enddo
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enddo
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enddo
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enddo
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cmat=0d0
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do iy = 0, nsite-1
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fy=factor*iy
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do iz = 0, nsite-1
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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if (mod(iy+iz,2)==1.or.mod(kx+ky,2)==1) cycle
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cmat(:,:,kx+1,ky+1,iz+1) = cmat(:,:,kx+1,ky+1,iz+1) + caux(:,:,kx+1,iy+1,iz+1)*sin(ky*fy)
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enddo
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enddo
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enddo
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enddo
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do iz = 0, nsite-1
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fz=factor*iz
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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do kz = 0, nsite-1
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if (mod(kx+ky,2)==1.or.mod(kx+kz,2)==1.or.mod(ky+kz,2)==1) cycle
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cmatk(:,:,kx+1,ky+1,kz+1) = cmatk(:,:,kx+1,ky+1,kz+1) - cmat(:,:,kx+1,ky+1,iz+1)*cos(kz*fz)
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enddo
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enddo
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enddo
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enddo
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cmat=0d0
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do iy = 0, nsite-1
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fy=factor*iy
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do iz = 0, nsite-1
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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if (mod(iy+iz,2)==1.or.mod(kx+ky,2)==1) cycle
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cmat(:,:,kx+1,ky+1,iz+1) = cmat(:,:,kx+1,ky+1,iz+1) + caux(:,:,kx+1,iy+1,iz+1)*cos(ky*fy)
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enddo
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enddo
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enddo
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enddo
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do iz = 0, nsite-1
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fz=factor*iz
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do kx = 0, nsite-1
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do ky = 0, nsite-1
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do kz = 0, nsite-1
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if (mod(kx+ky,2)==1.or.mod(kx+kz,2)==1.or.mod(ky+kz,2)==1) cycle
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cmatk(:,:,kx+1,ky+1,kz+1) = cmatk(:,:,kx+1,ky+1,kz+1) - cmat(:,:,kx+1,ky+1,iz+1)*sin(kz*fz)
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enddo
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enddo
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enddo
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enddo
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|
|
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||
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!
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! diagonalize 3x3 matrices
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|
|
!
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|
|
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omega2 = 0d0
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kelec=1
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|
do kx = 0, nsite-1
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|
do ky = 0, nsite-1
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||
|
|
do kz = 0, nsite-1
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||
|
|
if (mod(kx+ky,2)==1.or.mod(kx+kz,2)==1.or.mod(ky+kz,2)==1) cycle
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call dsyev ("v","u", 3, cmatk(:,:,kx+1,ky+1,kz+1), 3, omega2(:,kelec), work, 8, info)
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||
|
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kelec = kelec + 1
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||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
zpe=0d0
|
||
|
|
do kelec = 1, nelec
|
||
|
|
do i = 1, 3
|
||
|
|
! if (omega2(i,kelec)<0d0) print*,'warning',kelec,i,omega2(i,kelec)
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||
|
|
! print*,omega2(i,kelec)
|
||
|
|
if (omega2(i,kelec)<0d0) cycle
|
||
|
|
zpe = zpe + sqrt(omega2(i,kelec))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
zpe=zpe/nelec
|
||
|
|
|
||
|
|
print*,'zero-point energy (in Ry and Ha) =',zpe,zpe/2
|
||
|
|
|
||
|
|
deallocate(sin2,cos2,omega2)
|
||
|
|
deallocate(cmat,caux,cmatk)
|
||
|
|
|
||
|
|
call cpu_time(finish)
|
||
|
|
print '("Time = ",f6.3," seconds.")',finish-start
|
||
|
|
|
||
|
|
end program bcc
|