PBC used in "cubefile" format (Axel)

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1345 c92efa57-630b-4861-b058-cf58834340f0

Doc/BUGS

@@ -1,4 +1,6 @@
 
+  *  cell minimization with steepest descent was not working (CP/FPMD)
+
   *  various Alpha compilation problems
 
 Fixed in version 2.1:

Doc/ChangeLog

@@ -1,4 +1,29 @@
-27 Sep 2004 suport for alpha-linux with compaq compiler (Axel)
+27 Sep 2004 support for alpha-linux with compaq compiler 
+             PBC used in "cubefile" format (Axel)
+            Bug in Modules/cell_base.f90 (dt2 not defined) fixed
+            Bug in CPV/wf.f90 (iss2 not defined) temporarily fixed
+            shmem_include only used if __SHMEM macro is defined
+            More mergings between CPV and FPMD (init, grids setup)
+            (CC)
+            References to para module replaced (everywhere in PW ) by 
+            references to mp_global, pfft, pffts.
+            Old parallel variables me and mypool have been replaced by
+            me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ), 
+            defined in mp_global.
+            The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O
+            should be replaced by the logical variable ionode.
+            All parallel variables (communicators included) are properly defined
+            in the serial case too, so that "#ifdef __PARA" is not needed.
+            (C.S.)
+            Fourier String Method Dynamics improved: the number of fourier
+            modes used to represent the path are gradually included (starting 
+            from one up to num_of_images-2), so that the overall number of scf
+            loops needed to reach convergence is considerably reduced (of a
+            factor of 2-3). (C.S.)
+            matdyn.f90, q2r.f90 modified to work in a parallel environment
+            (only the first cpu does the job). (C.S.)
+            Cleanup in phonon: variable max_time replaced by max_seconds.
+            Doc updated (C.S.)
 
 24 Sep 2004 atomic_number : patch from Axel, fixes the case of 
             atomic symobols with one letter

PP/chdens.f90

@@ -402,7 +402,7 @@ program chdens
      elseif (output_format == 6 ) then
         !
         ! GAUSSIAN CUBE FORMAT
-        call write_cubefile (alat, at, nat, tau, atm, ityp, rhor, &
+        call write_cubefile (alat, at, bg, nat, tau, atm, ityp, rhor, &
              nrx1, nrx2, nrx3, ounit)
 
      else

PP/cube.f90

@@ -1,7 +1,7 @@
 !
 ! This file holds gaussian cube generation subroutines.
 ! Adapted by Axel Kohlmeyer from xsf.f90.
-! last update by Axel Kohlmeyer on Sep 19, 2004.
+! last update by Axel Kohlmeyer on Sep 27, 2004.
 !
 ! This file is distributed under the terms of the
 ! GNU General Public License. See the file `License'
@@ -11,21 +11,24 @@
 
 ! -------------------------------------------------------------------
 ! this routine writes a gaussian 98 like formatted cubefile.
-! plain dumping of the density for now. no ups, no extras.
+! atoms outside the supercell are wrapped back according to PBC.
+! plain dumping of the data. no re-gridding or transformation to an
+! orthorhombic box (needed for most .cube aware programs :-/).
 ! -------------------------------------------------------------------
-subroutine write_cubefile (alat, at, nat, tau, atm, ityp,   &
-     &  rho, nrx1, nrx2, nrx3, ounit )
+subroutine write_cubefile ( alat, at, bg, nat, tau, atm, ityp, rho, &
+     nrx1, nrx2, nrx3, ounit )
+
   USE kinds,  only : DP
 
   implicit none
-  integer          :: nat, ityp (nat), ounit, nrx1, nrx2, nrx3
+  integer          :: nat, ityp(nat), ounit, nrx1, nrx2, nrx3
   character(len=3) :: atm(*)
-  real(kind=DP)    :: alat, tau (3, nat), at (3, 3), rho(nrx1,nrx2,nrx3)
+  real(kind=DP)    :: alat, tau(3,nat), at(3,3), bg(3,3), rho(nrx1,nrx2,nrx3)
 
   ! --
   integer          :: i, nt, i1, i2, i3, at_num
   integer, external:: atomic_number
-  real(kind=DP)    :: at_chrg
+  real(kind=DP)    :: at_chrg, tpos(3), inpos(3)
 
 !C     WRITE A FORMATTED 'DENSITY-STYLE' CUBEFILE VERY SIMILAR
 !C     TO THOSE CREATED BY THE GAUSSIAN PROGRAM OR THE CUBEGEN UTILITY.
@@ -58,8 +61,12 @@ subroutine write_cubefile (alat, at, nat, tau, atm, ityp,   &
      at_chrg= float(at_num)
      ! at_chrg could be alternatively set to valence charge
      ! positions are in cartesian coordinates and a.u.
-     write(ounit,'(I5,5F12.6)') at_num, at_chrg, &
-          tau(1,i)*alat, tau(2,i)*alat, tau(3,i)*alat
+     !
+     ! wrap coordinates back into cell.
+     tpos = MATMUL( TRANSPOSE(bg), tau(:,i) )
+     tpos = tpos - NINT(tpos - 0.5)
+     inpos = alat * MATMUL( at, tpos )
+     write(ounit,'(I5,5F12.6)') at_num, at_chrg, inpos
   enddo
   
   do i1=1,nrx1