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redifwty.f90
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! The code was developed at the Fritz Haber Institute, and
! the intellectual properties and copyright of this file
! are with the Max Planck Society. When you use it, please
! cite R. Gomez-Abal, X. Li, C. Ambrosch-Draxl, M. Scheffler,
! Extended linear tetrahedron method for the calculation of q-dependent
! dynamical response functions, to be published in Comp. Phys. Commun. (2010)
!BOP
!
! !ROUTINE: redifwty
!
! !INTERFACE:
subroutine redifwty(v,omeg,figu,wt)
!
! !DESCRIPTION:
!
! This subroutine calculates the weight on the third vertex of the tetrahedron which
! is fully occupied for the k states and fully unoccupied for the k-q states. It is
! still the case for $sigfreq=2$ when we use the real frequency.
!
! !INPUT PARAMETERS:
implicit none
real(8), intent(in) :: v(4) ! difference of the energy
! in k-mesh tetrahedron vertices and k-q mesh tetrahedron vertices.
real(8), intent(in) :: omeg ! the frequency omega to be calculated
integer(4), intent(in) :: figu ! If figu=4, it belongs to the none
! equally case. If figu=6, v(1)=v(2).
! If figu=8, v(1)=v(2) and v(3)=v(4).
! If figu=10, v(1)=v(2)=v(3).
! If figu=16, v(1)=v(2)=v(3)=v(4).
! !OUTPUT PARAMETERS:
real(8), intent(out) :: wt ! the weight on the whole tetrahedron.
! !LOCAL VARIABLES:
integer(4) :: i,j
real(8) :: aa, cc, dd
real(8), dimension(4,4) :: vdif
real(8), dimension(4) :: ev
! !DEFINED PARAMETERS:
real(8), parameter :: haier=1.0d-12
!
! !SYSTEM ROUTINES:
intrinsic dlog
intrinsic dabs
! !REVISION HISTORY:
!
! Created 05.11.2004 by XZL.
!
! Intrinsic functions
!EOP
!BOC
wt=0.0d0
select case(figu)
case(4) ! for the case of none of them are equal
ev(1:4)=v(1:4)
do i=1,4
do j=1,4
vdif(i,j)=v(i)-v(j)
enddo
enddo
if(dabs(omeg-v(1)).lt.haier) then
aa=dlog(dabs(vdif(2,1)))*vdif(2,1)**2*vdif(4,3)**2
aa=aa-dlog(dabs(vdif(4,1)))*vdif(3,2)**2*vdif(4,1)**2
dd=dlog(dabs(vdif(3,1)))*(vdif(3,2)*vdif(4,1)-vdif(2,1)* &
& vdif(4,3))
dd=dd+vdif(3,2)*vdif(4,3)
aa=aa+vdif(3,1)*vdif(4,2)*dd
cc=6.0d0*vdif(3,2)**2*vdif(4,2)*vdif(4,3)**2
else if(dabs(omeg-v(2)).lt.haier) then
aa=0.0d0-dlog(dabs(vdif(4,2)))*vdif(3,1)**2*vdif(4,2)**2
aa=aa+dlog(dabs(vdif(2,1)))*vdif(2,1)**2*vdif(4,3)**2
dd=dlog(dabs(vdif(3,2)))*(vdif(4,2)*vdif(3,1)+vdif(4,3)* &
& vdif(2,1))
dd=dd+vdif(3,1)*vdif(4,3)
aa=aa+vdif(3,2)*vdif(4,1)*dd
cc=6.0d0*vdif(3,1)**2*vdif(4,3)**2*vdif(4,1)
else if(dabs(omeg-v(3)).lt.haier) then
aa=dlog(dabs(vdif(3,1)))*vdif(3,1)*vdif(4,2)
aa=aa-dlog(dabs(vdif(3,2)))*vdif(3,2)*vdif(4,1)
aa=aa-dlog(dabs(vdif(4,3)))*vdif(2,1)*vdif(4,3)
cc=6.0d0*vdif(2,1)*vdif(4,2)*vdif(4,1)
else if(dabs(omeg-v(4)).lt.haier) then
aa=0.0d0-dlog(dabs(vdif(4,2)))*vdif(3,2)**2*vdif(4,2)**2
aa=aa+dlog(dabs(vdif(4,1)))*vdif(4,1)**2*vdif(3,2)**2
dd=(dlog(dabs(vdif(4,3)))-dlog(dabs(vdif(4,2))))* &
& (vdif(2,3)*vdif(4,1)-vdif(3,1)*vdif(4,2))
dd=dd+vdif(3,1)*vdif(2,3)
aa=aa-vdif(2,1)*vdif(4,3)*dd
cc=6.0d0*vdif(2,1)*vdif(3,2)**2*vdif(3,1)**2
else
aa=(omeg-v(4))**3*dlog(dabs(omeg-v(4)))*vdif(2,1)* &
& vdif(3,1)**2*vdif(3,2)**2
dd=vdif(3,1)*vdif(3,2)*(omeg-v(4))-(omeg-v(2))*vdif(3,1)* &
& vdif(4,3)
dd=dd-(omeg-v(1))*vdif(3,2)*vdif(4,3)
aa=aa-dlog(dabs(omeg-v(3)))*(omeg-v(3))**2*dd*vdif(2,1)* &
& vdif(4,1)*vdif(4,2)
aa=aa+(omeg-v(3))**2*vdif(2,1)*vdif(3,1)*vdif(3,2)* &
& vdif(4,1)*vdif(4,2)*vdif(4,3)
aa=aa-(omeg-v(2))**3*vdif(3,1)**2*vdif(4,1)*vdif(4,3)**2* &
& dlog(dabs(omeg-v(2)))
aa=aa+(omeg-v(1))**3*vdif(3,2)**2*vdif(4,2)*vdif(4,3)**2* &
& dlog(dabs(omeg-v(1)))
cc=6.0d0*vdif(2,1)*vdif(3,1)**2*vdif(3,2)**2*vdif(4,1)* &
& vdif(4,2)*vdif(4,3)**2
endif
case(6) ! for the case that a=b
ev(1:4)=v(1:4)
ev(1)=(v(1)+v(2))/2.0d0
ev(2)=ev(1)
do i=1,4
do j=1,4
vdif(i,j)=ev(i)-ev(j)
enddo
enddo
if(dabs(omeg-ev(1)).lt.haier) then
aa=(dlog(dabs(vdif(3,1)))-dlog(dabs(vdif(4,1))))*vdif(4,1)
aa=aa+vdif(4,3)
cc=6.0d0*vdif(4,3)**2
else if(dabs(omeg-ev(3)).lt.haier) then
aa=(dlog(dabs(vdif(3,1)))-dlog(dabs(vdif(4,3))))*vdif(4,3)
aa=aa+vdif(4,1)
cc=6.0d0*vdif(4,1)**2
else if(dabs(omeg-ev(4)).lt.haier) then
aa=vdif(3,1)*(vdif(4,3)+vdif(4,1))
aa=aa-2.0d0*(dlog(dabs(vdif(4,1)))-dlog(dabs(vdif(4,3))))* &
& vdif(4,1)*vdif(4,3)
cc=6.0d0*vdif(3,1)**3
else
aa=dlog(dabs(omeg-ev(4)))*(omeg-ev(4))**3*vdif(3,1)**3
dd=2.0d0*vdif(4,3)*(omeg-ev(1))-(omeg-ev(4))*vdif(3,1)
aa=aa+dlog(dabs(omeg-ev(3)))*(omeg-ev(3))**2*dd*vdif(4,1)**2
dd=(omeg-ev(3))**2*vdif(4,1)+(omeg-ev(1))**2*vdif(4,3)
aa=aa+dd*vdif(3,1)*vdif(4,1)*vdif(4,3)
dd=2.0d0*(omeg-ev(3))*vdif(4,1)+vdif(3,1)*(omeg-ev(4))
aa=aa-dlog(dabs(omeg-ev(1)))*(omeg-ev(1))**2*dd*vdif(4,3)**2
cc=6.0d0*vdif(3,1)**3*vdif(4,1)**2*vdif(4,3)**2
endif
case(8) ! for the case that a=b and c=d
ev(1:4)=v(1:4)
ev(1)=(v(1)+v(2))/2.0d0
ev(2)=ev(1)
do i=1,4
do j=1,4
vdif(i,j)=ev(i)-ev(j)
enddo
enddo
if(dabs(omeg-ev(1)).lt.haier) then
aa=-1.0d0
cc=12.0d0*vdif(3,1)
else if(dabs(omeg-ev(3)).lt.haier) then
aa=1.0d0
cc=6.0d0*vdif(3,1)
else
dd=dlog(dabs(omeg-ev(3)))-dlog(dabs(omeg-ev(1)))
aa=6.0d0*(omeg-ev(1))**2*dd*(omeg-ev(3))
dd=3.0d0*(omeg-ev(1))*vdif(3,1)+vdif(3,1)**2-6.0d0* &
& (omeg-ev(1))**2
aa=aa-vdif(3,1)*dd
cc=12.0d0*vdif(3,1)**4
endif
case(10) ! for the case that a=b=c
ev(1:4)=v(1:4)
do i=1,4
do j=1,4
vdif(i,j)=ev(i)-ev(j)
enddo
enddo
if(dabs(omeg-ev(4)).lt.haier) then
aa=1.0d0
cc=18.0d0*vdif(4,1)
else
aa=6.0d0*(dlog(dabs(omeg-ev(4)))-dlog(dabs(omeg-ev(1))))* &
& (omeg-ev(4))**3
dd=0.0d0-15.0d0*(omeg-ev(1))*vdif(4,1)+11.0d0*vdif(4,1)**2+ &
& 6.0d0*(omeg-ev(1))**2
aa=aa+vdif(4,1)*dd
cc=36.0d0*vdif(4,1)**4
endif
case(16) ! for the case that a=b=c=d
ev(1:4)=v(1:4)
aa=1.0d0
cc=24.0d0*(omeg-ev(3))
end select
if(dabs(cc)*1.0d+10.ge.dabs(aa))wt=aa/cc
return
end subroutine redifwty
!EOC