rdmdtsdn.f90

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! Copyright (C) 2008 T. Baldsiefen, S. Sharma, J. K. Dewhurst and
! E. K. U. Gross. This file is distributed under the terms of the GNU Lesser
! General Public License. See the file COPYING for license details.

!BOP
! !ROUTINE: rdmdtsdn
! !INTERFACE:
subroutine rdmdtsdn(dedn)
! !USES:
use modmain
use modrdm
! !INPUT/OUTPUT PARAMETERS:
!   dedn : energy derivative (inout,real(nstsv,nkpt))
! !DESCRIPTION:
!   Calculates the derivative of the entropic contribution to the free energy
!   with respect to the occupation numbers and adds it to the total.
!
! !REVISION HISTORY:
!   Created 2008 (Baldsiefen)
!EOP
!BOC
implicit none
! arguments
real(8), intent(inout) :: dedn(nstsv,nkpt)
! local variables
integer  ik,ist
real(8)  t1
do ik=1,nkpt
  do ist=1,nstsv
    t1=max(occsv(ist,ik),epsocc)
    t1=min(t1,occmax-epsocc)
    dedn(ist,ik)=dedn(ist,ik)-rdmtemp*kboltz*log(t1/(occmax-t1))
  end do
end do
end subroutine
!EOC