This should restore changes to Makefile and setup.f90 that went lost in a

recent checkin


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4988 c92efa57-630b-4861-b058-cf58834340f0

PW/Makefile

@@ -316,6 +316,27 @@ MODULES = \
 ../Modules/xml_io_base.o \
 ../Modules/zhpev_drv.o 
 
+EEOBJS = \
+../EE/dvdr_tao.o                           \
+../EE/add_dcc_field.o                      \
+../EE/v_h_from_rho_r.o                     \
+../EE/multiscale.o                         \
+../EE/writetofile.o                        \
+../EE/mg_pb_solver.o                       \
+../EE/add_boundary.o                       \
+../EE/ee_mod.o                             \
+../EE/gcoarse_mod.o                        \
+../EE/add_dccdil_forces.o                  \
+../EE/init_ee.o                            \
+../EE/calc_ecomp.o                         \
+../EE/setlocalcoul.o                       \
+../EE/set_fft_dim_coarse.o                 \
+../EE/set_mltgrid_dim.o                    \
+../EE/data_structure_coarse.o              \
+../EE/add_ele_corr.o                       \
+../EE/write_ee_summary.o                   \
+../EE/ggen_coarse.o
+
 TLDEPS=bindir mods libs libiotk
 
 all : tldeps pw.x
@@ -325,7 +346,7 @@ pw.x : pwscf.o libpw.a $(LIBOBJS)
 		pwscf.o $(MODULES) libpw.a $(LIBOBJS) $(LIBS)
 	- ( cd ../bin; ln -fs ../PW/$@ . )
 
-libpw.a : $(PWOBJS)
+libpw.a : $(PWOBJS) $(EEOBJS) 
 	$(AR) $(ARFLAGS) $@ $?
 	$(RANLIB) $@
 

PW/make.depend

@@ -440,6 +440,21 @@ exx.o : ../Modules/mp_global.o
 exx.o : ../Modules/wavefunctions.o
 exx.o : buffers.o
 exx.o : pwcom.o
+exx_loop.o : ../Modules/cell_base.o
+exx_loop.o : ../Modules/check_stop.o
+exx_loop.o : ../Modules/constants.o
+exx_loop.o : ../Modules/control_flags.o
+exx_loop.o : ../Modules/input_parameters.o
+exx_loop.o : ../Modules/io_files.o
+exx_loop.o : ../Modules/io_global.o
+exx_loop.o : ../Modules/ions_base.o
+exx_loop.o : ../Modules/kind.o
+exx_loop.o : ../Modules/mp.o
+exx_loop.o : ../Modules/mp_global.o
+exx_loop.o : ../Modules/path_formats.o
+exx_loop.o : ../Modules/path_io_routines.o
+exx_loop.o : ../Modules/path_variables.o
+exx_loop.o : pwcom.o
 find_group.o : ../Modules/kind.o
 force_cc.o : ../Modules/atom.o
 force_cc.o : ../Modules/cell_base.o
@@ -1154,6 +1169,7 @@ scale_h.o : ../Modules/cell_base.o
 scale_h.o : ../Modules/control_flags.o
 scale_h.o : ../Modules/io_global.o
 scale_h.o : ../Modules/ions_base.o
+scale_h.o : ../Modules/kind.o
 scale_h.o : pwcom.o
 scf_mod.o : ../Modules/cell_base.o
 scf_mod.o : ../Modules/constants.o
@@ -1208,7 +1224,6 @@ setlocal.o : ../Modules/mp_global.o
 setlocal.o : pwcom.o
 setlocal.o : scf_mod.o
 setqf.o : ../Modules/kind.o
-setup.o : ../EE/ee_mod.o
 setup.o : ../Modules/cell_base.o
 setup.o : ../Modules/constants.o
 setup.o : ../Modules/control_flags.o
@@ -1247,6 +1262,7 @@ stop_run.o : ../Modules/io_files.o
 stop_run.o : ../Modules/io_global.o
 stop_run.o : ../Modules/metadyn_vars.o
 stop_run.o : ../Modules/mp.o
+stop_run.o : ../Modules/mp_global.o
 stop_run.o : ../Modules/path_io_routines.o
 stop_run.o : ../Modules/path_variables.o
 stop_run.o : buffers.o
@@ -1551,6 +1567,7 @@ dynamics_module.o : ../include/f_defs.h
 electrons.o : ../include/f_defs.h
 ewald_dipole.o : ../include/f_defs.h
 exx.o : ../include/f_defs.h
+exx_loop.o : ../include/f_defs.h
 force_cc.o : ../include/f_defs.h
 force_corr.o : ../include/f_defs.h
 force_ew.o : ../include/f_defs.h

PW/setup.f90

@@ -72,12 +72,12 @@ SUBROUTINE setup()
   USE uspp,               ONLY : okvan
   USE ldaU,               ONLY : lda_plus_u, Hubbard_U, &
                                  Hubbard_l, Hubbard_alpha, Hubbard_lmax
-  USE bp,                 ONLY : gdir, lberry, nppstr
+  USE bp,                 ONLY : gdir, lberry, nppstr, lelfield, nx_el, nppstr_3d,l3dstring
   USE fixed_occ,          ONLY : f_inp, tfixed_occ
   USE char,               ONLY : sname
   USE funct,              ONLY : set_dft_from_name
   USE mp_global,          ONLY : nimage, kunit
-  USE spin_orb,           ONLY : lspinorb, domag, so
+  USE spin_orb,           ONLY : lspinorb, domag
   USE noncollin_module,   ONLY : noncolin, npol, m_loc, i_cons, mcons, &
                                  angle1, angle2, bfield, ux
   USE pw_restart,         ONLY : pw_readfile
@@ -87,22 +87,22 @@ SUBROUTINE setup()
 #endif
   USE funct,              ONLY : dft_is_meta, dft_is_hybrid, dft_is_gradient
   USE paw_variables,      ONLY : okpaw
+! DCC
+  USE ee_mod,             ONLY : do_coarse, do_mltgrid
+
   !
   IMPLICIT NONE
   !
-  INTEGER  :: na, nt, input_nks, nrot, irot, isym, tipo, is, nb, ierr, ibnd
+  INTEGER  :: na, nt, input_nks, nrot, irot, isym, tipo, is, nb, ierr, ibnd, ik
   LOGICAL  :: minus_q, magnetic_sym, ltest
   REAL(DP) :: iocc, ionic_charge
   !
   INTEGER, EXTERNAL :: n_atom_wfc, set_Hubbard_l
-  LOGICAL, EXTERNAL :: lchk_tauxk ! tests that atomic coordinates do not overlap
   !
   !
   IF ( dft_is_meta() .AND. ANY ( upf(:)%tvanp ) ) &
      CALL errore( 'setup', 'US and Meta-GGA not yet implemented', 1 )
 
-  ALLOCATE( m_loc( 3, nat ) )
-  !
 #if ! defined (EXX)
   IF ( nimage > 1 .AND. .NOT. lpath ) &
      CALL errore( 'setup', 'images parallelization not permitted', 1 )
@@ -129,6 +129,9 @@ SUBROUTINE setup()
      !
   END IF
   !
+  ! ... magnetism-related quantities
+  !
+  ALLOCATE( m_loc( 3, nat ) )
   ! time reversal operation is set up to 0 by default
   t_rev = 0
   IF ( noncolin ) THEN
@@ -141,19 +144,6 @@ SUBROUTINE setup()
      ! ... wavefunctions are spinors with 2 components
      !
      npol = 2
-     !
-     !  initialize the quantization direction for gga
-     !
-     ux=0.0_DP
-     !
-     ! ... transform angles to radiants
-     !
-!     DO nt = 1, ntyp
-        !
-!        angle1(nt) = pi * angle1(nt) / 180.D0
-!        angle2(nt) = pi * angle2(nt) / 180.D0
-!        !
-!     END DO
      !
      ! ... Set the nomag variable to make a spin-orbit calculation with zero
      ! ... magnetization
@@ -183,6 +173,10 @@ SUBROUTINE setup()
         m_loc(3,na) = starting_magnetization(ityp(na)) * &
                       COS( angle1(ityp(na)) )
      END DO
+     !
+     !  initialize the quantization direction for gga
+     !
+     ux=0.0_DP
      if (dft_is_gradient()) call compute_ux(m_loc,ux,nat)
      !
      bfield=0.D0
@@ -192,11 +186,7 @@ SUBROUTINE setup()
         ! ... angle theta between the magnetic moments and the z-axis is
         ! ... constrained. Transform theta to radiants
         !
-        DO na = 1, ntyp
-           !
-           mcons(1,na) = pi * mcons(1,na) / 180.D0
-           !
-        END DO
+        mcons(1,:) = pi * mcons(1,:) / 180.D0
         !
      ELSE IF ( i_cons == 4 ) THEN
         !
@@ -247,8 +237,8 @@ SUBROUTINE setup()
         iocc = iocc + SUM( f_inp(1:nbnd,1) )
 #endif
         DO ibnd = 1, nbnd
-           if (f_inp(ibnd,1).gt.1.d0.or.f_inp(ibnd,1).lt.0.d0) call &
-              errore('setup','wrong fixed occupations',1)
+           if ( f_inp(ibnd,1) > 1.0_dp .or. f_inp(ibnd,1) < 0.0_dp ) &
+              call errore('setup','wrong fixed occupations',1)
         END DO
         !
      ELSE
@@ -415,12 +405,6 @@ SUBROUTINE setup()
   IF ( lspinorb .AND. ALL ( .NOT. upf(:)%has_so ) ) &
         CALL infomsg ('setup','At least one non s.o. pseudo')
   !
-  DO nt = 1, ntyp
-     !
-     so(nt) = upf(nt)%has_so
-     !
-  END DO
-  !
   IF ( .NOT. lspinorb ) CALL average_pp ( ntyp )
   !
   ! ... set number of atomic wavefunctions
@@ -461,12 +445,15 @@ SUBROUTINE setup()
   !
   ! ... Test that atoms do not overlap
   !
-  IF ( .NOT. ( lchk_tauxk( nat, tau, bg ) ) ) &
-     CALL errore( 'setup', 'Wrong atomic coordinates ', 1 )
+  call check_atoms ( nat, tau, bg )
   !
   ! ... calculate dimensions of the FFT grid
   !
   CALL set_fft_dim()
+! DCC
+  IF( do_coarse ) CALL set_fft_dim_coarse()
+  !
+  IF( do_mltgrid ) CALL set_mltgrid_dim()
   !
   !  ... generate transformation matrices for the crystal point group
   !  ... First we generate all the symmetry matrices of the Bravais lattice
@@ -527,7 +514,7 @@ SUBROUTINE setup()
      !
   ELSE IF ( nkstot == 0 ) THEN
      !
-     IF ( lberry ) THEN
+     IF ( lberry .and. .not. lelfield) THEN
         !
         CALL kp_strings( nppstr, gdir, nrot, s, bg, npk, &
                          k1, k2, k3, nk1, nk2, nk3, nkstot, xk, wk )
@@ -536,6 +523,14 @@ SUBROUTINE setup()
         nrot  = 1
         nsym  = 1
         !
+     ELSE IF (lelfield) THEN
+        CALL kpoint_grid_efield (at,bg, npk, &
+             k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk, nspin)
+        !
+        nosym = .TRUE.
+        nrot  = 1
+        nsym  = 1
+        !
      ELSE
         !
         CALL kpoint_grid ( nrot, time_reversal, s, t_rev, bg, npk, &
@@ -543,6 +538,17 @@ SUBROUTINE setup()
         !
      END IF
      !
+  ELSE IF( lelfield) THEN
+     allocate(nx_el(nkstot*nspin,3))
+     do ik=1,nkstot
+        nx_el(ik,gdir)=ik
+     enddo
+     if(nspin==2)      nx_el(nkstot+1:2*nkstot,:)=nx_el(1:nkstot,:)+nkstot
+     nppstr_3d(gdir)=nppstr
+     l3dstring=.false.
+     nosym = .TRUE.
+     nrot  = 1
+     nsym  = 1
   END IF
   !
   ! ...  allocate space for irt
@@ -617,7 +623,6 @@ SUBROUTINE setup()
   IF ( dft_is_hybrid() ) CALL errore( 'setup ', &
                          'HYBRID XC not implemented in PWscf', 1 )
 #endif
-
   !
   IF ( lsda ) THEN
      !
@@ -727,7 +732,6 @@ FUNCTION n_atom_wfc( nat, ityp )
   !
   USE uspp_param,       ONLY : upf
   USE noncollin_module, ONLY : noncolin
-  USE spin_orb,         ONLY : so
   !
   IMPLICIT NONE
   !
@@ -750,7 +754,7 @@ FUNCTION n_atom_wfc( nat, ityp )
            !
            IF ( noncolin ) THEN
               !
-              IF ( so(nt) ) THEN
+              IF ( upf(nt)%has_so ) THEN
                  !
                  n_atom_wfc = n_atom_wfc + 2 * upf(nt)%lchi(n)
                  !