src/rdmdedc.f90

   1
   2 ! Copyright (C) 2007 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
   3 ! This file is distributed under the terms of the GNU General Public License.
   4 ! See the file COPYING for license details.
   5
   6 subroutine rdmdedc(ik,dedc)
   7 ! calculate the derivative of total energy w.r.t. evecsv
   8 use modmain
   9 implicit none
  10 ! arguments
  11 integer, intent(in) :: ik
  12 complex(8), intent(out) :: dedc(nstsv,nstsv)
  13 ! local variables
  14 integer ist
  15 ! allocatable arrays
  16 complex(8), allocatable :: evecsv(:,:)
  17 complex(8), allocatable :: c(:,:)
  18 ! allocate local arrays
  19 allocate(evecsv(nstsv,nstsv))
  20 allocate(c(nstsv,nstsv))
  21 ! get the eigenvectors from file
  22 call getevecsv(vkl(1,ik),evecsv)
  23 ! kinetic and Coulomb potential contribution
  24 call zgemm('N','N',nstsv,nstsv,nstsv,zone,evecsv,nstsv,vclmat(1,1,ik),nstsv, &
  25  zzero,c,nstsv)
  26 do ist=1,nstsv
  27   dedc(:,ist)=occsv(ist,ik)*(dkdc(:,ist,ik)+c(:,ist))
  28 end do
  29 ! exchange-correlation contribution
  30 call rdmdexcdc(ik,evecsv,dedc)
  31 deallocate(evecsv,c)
  32 return
  33 end subroutine
  34