src/rdmft.f90

   1
   2 ! Copyright (C) 2002-2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
   3 ! This file is distributed under the terms of the GNU Lesser General Public
   4 ! License. See the file COPYING for license details.
   5
   6 subroutine rdmft
   7 ! 1-reduced density matrix functional theory
   8 use modmain
   9 implicit none
  10 ! local variables
  11 integer ik
  12 call init0
  13 call init1
  14 ! generate q-point set and wiq2 array
  15 call init2
  16 ! read density and potentials from file
  17 call readstate
  18 ! generate the core wavefunctions and densities
  19 call gencore
  20 ! find the new linearisation energies
  21 call linengy
  22 ! generate the APW radial functions
  23 call genapwfr
  24 ! generate the local-orbital radial functions
  25 call genlofr
  26 ! compute the overlap radial integrals
  27 call olprad
  28 ! compute the Hamiltonian radial integrals
  29 call hmlrad
  30 ! compute the kinetic energy of the core
  31 call energykncr
  32 ! generate the kinetic matrix elements
  33 call genkinmat
  34 ! read in the occupancies
  35 do ik=1,nkpt
  36   call getoccsv(vkl(1,ik),occsv(1,ik))
  37 end do
  38 ! calculate Coulomb potential matrix elements
  39 call genvmat(vclmt,vclir,vclmat)
  40 ! derivative of kinetic energy w.r.t. evecsv
  41 call rdmdkdc
  42 ! open information files
  43 open(60,file='RDM_INFO.OUT',action='WRITE',form='FORMATTED')
  44 ! write out general information to RDM_INFO.OUT
  45 call writeinfo(60)
  46 ! begin main self-consistent loop
  47 do iscl=1,rdmmaxscl
  48   write(60,*)
  49   write(60,'("+-------------------------+")')
  50   write(60,'("| Iteration number : ",I4," |")') iscl
  51   write(60,'("+-------------------------+")')
  52   call flushifc(60)
  53 ! minimisation over natural orbitals
  54   if (maxitc.ge.1) then
  55     call rdmminc
  56     write(60,*)
  57     write(60,'("Natural orbital minimisation done")')
  58     call rdmwriteengy(60)
  59   end if
  60 ! minimisation over occupation number
  61   if (maxitn.ge.1) then
  62     call rdmminn
  63     write(60,*)
  64     write(60,'("Occupation number minimisation done")')
  65     call rdmwriteengy(60)
  66   end if
  67 ! end loop over iscl
  68 end do
  69 ! write density to STATE.OUT
  70 call writestate
  71 ! write occupation numbers for restart
  72 do ik=1,nkpt
  73   call putoccsv(ik,occsv(1,ik))
  74 end do
  75 ! close RDM_INFO.OUT file
  76 close(60)
  77 return
  78 end subroutine
  79