From cc7fb040a79339f3e9c2258acfabf266f57785ac Mon Sep 17 00:00:00 2001
From: degironc <degironc@c92efa57-630b-4861-b058-cf58834340f0>
Date: Thu, 19 Aug 2010 13:24:00 +0000
Subject: [PATCH] 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 |  7 ++++++-
 Modules/read_namelists.f90   |  2 ++
 PW/input.f90                 |  2 +-
 PW/kpoint_grid.f90           | 11 +++++++++++
 PW/pwcom.f90                 |  1 +
 PW/setup.f90                 |  6 +++++-
 6 files changed, 26 insertions(+), 3 deletions(-)

diff --git a/Modules/input_parameters.f90 b/Modules/input_parameters.f90
index 5be9d46ca..cf567ca9f 100644
--- a/Modules/input_parameters.f90
+++ b/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
diff --git a/Modules/read_namelists.f90 b/Modules/read_namelists.f90
index 60b39d1a4..a53efd9d2 100644
--- a/Modules/read_namelists.f90
+++ b/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
        !
diff --git a/PW/input.f90 b/PW/input.f90
index 0eb854bd3..50485ac58 100644
--- a/PW/input.f90
+++ b/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
diff --git a/PW/kpoint_grid.f90 b/PW/kpoint_grid.f90
index 4476d4950..bd5b41741 100644
--- a/PW/kpoint_grid.f90
+++ b/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
 
diff --git a/PW/pwcom.f90 b/PW/pwcom.f90
index 50c2a0cb0..0aeb582a0 100644
--- a/PW/pwcom.f90
+++ b/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)
diff --git a/PW/setup.f90 b/PW/setup.f90
index fc11c11d0..6f9049a76 100644
--- a/PW/setup.f90
+++ b/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