adding some variables needed for the Adiabatic-Coupling Fluctation-Dissipation Theory part.

They should be harmless in all other cases where are not used

SdG and nnlinh


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6993 c92efa57-630b-4861-b058-cf58834340f0

Modules/input_parameters.f90

@@ -242,6 +242,10 @@ MODULE input_parameters
 
         LOGICAL :: use_wannier = .false. ! use or not Wannier functions
 
+        LOGICAL :: lecrpa = .FALSE.
+          ! if true symmetry in scf run is neglected for RPA Ec calculation
+          ! 
+
 #if defined (__MS2)
         LOGICAL :: MS2_enabled = .false.       ! Enable the shared memory exchange in MS2
         CHARACTER(len=256) :: MS2_handler = '' ! Name for the shared memory handler in MS2
@@ -252,7 +256,8 @@ MODULE input_parameters
           prefix, wfcdir, max_seconds, ekin_conv_thr, etot_conv_thr,      &
           forc_conv_thr, pseudo_dir, disk_io, tefield, dipfield, lberry,  &
           gdir, nppstr, wf_collect, printwfc, lelfield, nberrycyc, refg,  &
-          tefield2, saverho, tabps, lkpoint_dir, use_wannier
+          tefield2, saverho, tabps, lkpoint_dir, use_wannier, lecrpa
+
 
 #if defined ( __MS2)
         NAMELIST / control / MS2_enabled, MS2_handler

Modules/read_namelists.f90

@@ -105,6 +105,7 @@ MODULE read_namelists_module
        lelfield = .FALSE.
        nberrycyc  = 1
        lkpoint_dir = .TRUE.
+       lecrpa   = .TRUE.   
        !
        saverho = .TRUE.
        !
@@ -696,6 +697,7 @@ MODULE read_namelists_module
        CALL mp_bcast( lelfield,      ionode_id )
        CALL mp_bcast( nberrycyc,     ionode_id )
        CALL mp_bcast( saverho,       ionode_id )
+       CALL mp_bcast( lecrpa,        ionode_id )
        !
        RETURN
        !

PW/input.f90

@@ -227,7 +227,7 @@ SUBROUTINE iosys()
                                wfcdir, prefix, etot_conv_thr, forc_conv_thr, &
                                pseudo_dir, disk_io, tefield, dipfield, lberry, &
                                gdir, nppstr, wf_collect,lelfield, efield, &
-                               nberrycyc, lkpoint_dir, efield_cart
+                               nberrycyc, lkpoint_dir, efield_cart, lecrpa
 #if defined __MS2
   USE input_parameters, ONLY : MS2_enabled, MS2_handler
 #endif

PW/kpoint_grid.f90

@@ -13,6 +13,7 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
 !  Automatic generation of a uniform grid of k-points
 !
   USE kinds, only: DP
+  USE input_parameters, only: lecrpa
   implicit none
   !
   integer, intent(in):: nrot, npk, k1, k2, k3, nk1, nk2, nk3, &
@@ -55,6 +56,9 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
      equiv(nk)=nk
   end do
 
+  if ( .not.lecrpa ) then
+    !
+
   do nk=1,nkr
      !  check if this k-point has already been found equivalent to another
      if (equiv(nk) == nk) then
@@ -112,6 +116,13 @@ subroutine kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
         end do
      end if
   end do
+    !
+  else
+    call infomsg('kpoint_grid', 'ATTENTION: skip check of k-points equivalence')
+    wkk = 1.d0
+  end if 
+  ! 
+
 
   !  count irreducible points and order them
 

PW/pwcom.f90

@@ -124,6 +124,7 @@ MODULE klist
   REAL(DP) :: &
        xk(3,npk),         &! coordinates of k points
        wk(npk),           &! weight of k points
+       xqq(3),            &! coordinates of q point (used in the ACFDT part)
        degauss,           &! smearing parameter
        nelec,             &! number of electrons
        nelup=0.0_dp,      &! number of spin-up electrons (if two_fermi_energies=t)

PW/setup.f90

@@ -75,7 +75,7 @@ SUBROUTINE setup()
                                  angle1, angle2, bfield, ux, nspin_lsda, &
                                  nspin_gga, nspin_mag
   USE pw_restart,         ONLY : pw_readfile
-  USE input_parameters,   ONLY : restart_mode
+  USE input_parameters,   ONLY : restart_mode, lecrpa
 #if defined (EXX)
   USE exx,                ONLY : exx_grid_init, exx_div_check
 #endif
@@ -435,6 +435,10 @@ SUBROUTINE setup()
   !
   call set_sym_bl(ibrav, symm_type)
   !
+  ! ... If lecrpa is true, nosym must be set to true also
+  !
+  IF ( lecrpa ) nosym = .TRUE.
+  !
   ! ... If nosym is true do not use any point-group symmetry
   !
   IF ( nosym ) nrot = 1