Fixed recently introduced memory leak, some cleanup,

removed useless "include mpif.h" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@266 c92efa57-630b-4861-b058-cf58834340f0
2003-07-21 13:35:53 +00:00 · 2003-07-21 13:35:53 +00:00 · 545a48b5d2
parent 62f08b789f
commit 545a48b5d2
10 changed files with 20 additions and 48 deletions
--- a/2
+++ b/2
@ -54,7 +54,7 @@ cp: modules libs
 	( cd CPV; make all )

 links:
-	( mkdir bin/; cd bin/ ; ln -fs ../PW/pw.x ../PW/memory.x ../PH/ph.x ../D3/d3.x ../Gamma/pwg.x ../Gamma/phcg.x ../CPV/cp.x ../FPMD/par2.x ../PP/average.x ../PP/bands.x ../PP/chdens.x ../PP/dos.x ../PP/plotrho.x ../PP/pp.x ../PP/projwfc.x ../PP/voronoy.x ../PP/plotband.x ../pwtools/band_plot.x ../pwtools/dynmat.x ../pwtools/fqha.x ../pwtools/matdyn.x ../pwtools/q2r.x . )
+	( mkdir bin/; cd bin/ ; ln -fs ../PW/pw.x ../PW/memory.x ../PH/ph.x ../D3/d3.x ../Gamma/pwg.x ../Gamma/phcg.x ../CPV/cp.x ../FPMD/par2.x ../PP/average.x ../PP/bands.x ../PP/chdens.x ../PP/dos.x ../PP/plotrho.x ../PP/pp.x ../PP/projwfc.x ../PP/voronoy.x ../PP/plotband.x ../pwtools/band_plot.x ../pwtools/dynmat.x ../pwtools/fqha.x ../pwtools/matdyn.x ../pwtools/q2r.x ../pwtools/dist.x . )

 clean:
 	( cd PW ; make clean_ ) ; \
--- a/PH/io_pattern.f90
+++ b/PH/io_pattern.f90
@ -14,9 +14,6 @@ subroutine io_pattern (fildrho,nirr,npert,u,iflag)
  use para
 #endif
  implicit none
-#ifdef __PARA
-  include 'mpif.h'
-#endif
 !
 !   the i/o variables first
 !
--- a/PH/set_irr_mode.f90
+++ b/PH/set_irr_mode.f90
@ -8,8 +8,8 @@
 !
 !---------------------------------------------------------------------
 subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
-     irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, &
-     gimq, iverbosity, modenum)
+     irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, &
+     npert, nirr, gi, gimq, iverbosity, modenum)
  !---------------------------------------------------------------------
  !
  !    This routine computes the symmetry matrix of the mode defined
@ -20,13 +20,7 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
  !
 #include "machine.h"
  use parameters, only : DP
-#ifdef __PARA
-  use para
-#endif
  implicit none
-#ifdef __PARA
-  include 'mpif.h'
-#endif
  !
  !   first the dummy variables
  !
@ -56,7 +50,7 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
  ! output: [S(irotq)*q - q]
  ! output: [S(irotmq)*q + q]

-  complex(kind=DP) :: u (3 * nat, 3 * nat), t (max_irr_dim, max_irr_dim, 48, 3 * nat), &
+  complex(kind=DP) :: u(3*nat, 3*nat), t(max_irr_dim, max_irr_dim, 48, 3*nat),&
       tmq (max_irr_dim, max_irr_dim, 3 * nat)
  ! output: the pattern vectors
  ! output: the symmetry matrices
@ -66,10 +60,7 @@ subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, &
  !
  !   here the local variables
  !
-  real(kind=DP) :: tpi
-
-  parameter (tpi = 2.0d0 * 3.14159265358979d0)
-
+  real(kind=DP), parameter ::  tpi = 2.0d0 * 3.14159265358979d0

  integer :: na, imode, jmode, ipert, jpert, nsymtot, imode0, irr, &
       ipol, jpol, isymq, irot, sna
--- a/PH/set_irr_nosym.f90
+++ b/PH/set_irr_nosym.f90
@ -7,25 +7,17 @@
 !
 !---------------------------------------------------------------------
 subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, &
-     irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, npert, nirr, gi, &
-     gimq, iverbosity)
+     irt, irgq, nsymq, minus_q, irotmq, t, tmq, max_irr_dim, u, &
+     npert, nirr, gi, gimq, iverbosity)
  !---------------------------------------------------------------------
  !
  !     This routine substitute set_irr when there are no symmetries.
  !     The irreducible representations are all one dimensional and
  !     we set them to the displacement of a single atom in one direction
  !
-  !
-  !
 #include "machine.h"
-use parameters, only : DP
-#ifdef __PARA
-use para
-#endif
-implicit none
-#ifdef __PARA
-include 'mpif.h'
-#endif
+  use parameters, only : DP
+  implicit none
  !
  !   first the dummy variables
  !
@ -53,7 +45,7 @@ include 'mpif.h'
  ! output: [S(irotq)*q - q]
  ! output: [S(irotmq)*q + q]

-  complex(kind=DP) :: u (3 * nat, 3 * nat), t (max_irr_dim, max_irr_dim, 48, 3 * nat), &
+  complex(kind=DP) :: u(3*nat, 3*nat), t(max_irr_dim, max_irr_dim, 48, 3*nat),&
       tmq (max_irr_dim, max_irr_dim, 3 * nat)
  ! output: the pattern vectors
  ! output: the symmetry matrices
--- a/PW/cft3s.f90
+++ b/PW/cft3s.f90
@ -57,7 +57,6 @@ subroutine cft3s (f, n1, n2, n3, nx1, nx2, nx3, sign)
  integer :: n1, n2, n3, nx1, nx2, nx3, sign
  complex (kind=DP) :: f ( nxxs )
  !
-  include 'mpif.h'
  integer :: mc, i, j, ii, iproc, k, nppx
  complex (kind=DP), allocatable :: aux (:)
  integer :: planes ( nx1 )
--- a/PW/output_tau.f90
+++ b/PW/output_tau.f90
@ -47,5 +47,6 @@ subroutine output_tau
     write (6,'(a3,3x,3f14.9)') atm(ityp(na)), (tau_out(i,na), i=1,3)
  enddo
  write (6, '(/)')
+  deallocate(tau_out)
  return
 end subroutine output_tau
--- a/PW/psymrho.f90
+++ b/PW/psymrho.f90
@ -7,8 +7,7 @@
 !
 !
 !-----------------------------------------------------------------------
-subroutine psymrho (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
-     ftau)
+subroutine psymrho (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, ftau)
  !-----------------------------------------------------------------------
  !  p-symmetrize the charge density.
  !
@ -17,7 +16,6 @@ subroutine psymrho (rho, nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, &
  use para
  use parameters, only : DP
  implicit none
-  include 'mpif.h'
  integer :: nrx1, nrx2, nrx3, nr1, nr2, nr3, nsym, s, ftau

  real (kind=DP) :: rho (nxx)
--- a/PW/setup.f90
+++ b/PW/setup.f90
@ -50,7 +50,7 @@ subroutine setup
  !
  real(kind=DP), parameter :: rcut = 10.d0, eps = 1.0d-12
  !
-  integer :: na, ir, nt, input_nks, nrot, iter, ierr, irot, isym, &
+  integer :: na, ir, nt, nrot, iter, ierr, irot, isym, &
       ipol, jpol, tipo
  logical :: minus_q  
  integer, external ::n_atom_wfc, set_Hubbard_l
@ -245,8 +245,6 @@ subroutine setup
     end if
  end if
  !
-  input_nks = nks
-  !
  !   allocate space for irt
  !
  allocate (irt( 48, nat))    
@ -286,13 +284,6 @@ subroutine setup
     ntetra = 0
  end if
  !
-  !     In a non scf calculation we check if k-points are compatible
-  !     with the symmetry of the crystal but do not change them
-  !
-  if ( iswitch == -1 .and. input_nks.ne.nks .and. .not.ltetra ) then
-     write (6, '(5x,"Warning: missing inequivalent points")')
-     nks = input_nks
-  endif

  if (iswitch <= -2) call set_kplusq (xk, wk, xqq, nks, npk)
  if (lsda) then
--- a/9
+++ b/9
@ -1,4 +1,4 @@
-TODO LIST -  11 July 2003
+TODO LIST -  16 July 2003

 INSTALLATION

@ -60,8 +60,7 @@ PW

 - add possibility to read atomic positions from file

- read a, b, c, cosab, cosbc, cosac instead of celldm
-  Use more standard choices for crystal axis
+- Use more standard choices for crystal axis

 - fix problem with j'_l(x)Y_lm(x) for x -> 0 and l=1

@ -90,6 +89,10 @@ POSTPROCESSING

 - dos, projected dos, etc: input data should be more uniform

+- non scf calculations: there must be an option to distinguish
+  the case of a few selected k-points (bands) from the case of
+  a grid of k-points covering the entire BZ (DOS, STM): nosym?
+
 PH

 - Tone: ntyp in input needed for phonon GUI ?
--- a/pwtools/dist.f
+++ b/pwtools/dist.f
@ -59,7 +59,7 @@
      do i=1,len(line)
         line(i:i) = capital(line(i:i))
      end do
-      if (matches('ATOMIC_SPECIES',line)) then
+      if (matches('ATOMIC_POSITIONS',line)) then
         if ( matches('ALAT', line) ) then
            scale = 1.0
         else if ( matches('BOHR', line) ) then