Added a fallback mechanism to generate a file name when the q-point does not have a simple rational-number expression (i.e. [0 0 0.99194853094755497]). The mechanism does not really matter a lot as names are generated whil writing but read from a list when seeking the file.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8716 c92efa57-630b-4861-b058-cf58834340f0

PHonon/PH/dfile_autoname.f90

@@ -178,7 +178,7 @@ FUNCTION dfile_choose_name(xq, name, prefix, generate, equiv)
   ! Make up a new name
   dfile_choose_name = dfile_generate_name(xq, basename)
   !
-  ! Append the new name to the file
+  ! Append the new name to the list
   iunit = open_dfile_directory(basename, prefix)
   WRITE(iunit,*,iostat=ios) dfile_choose_name, xq
   IF(ios/=0) CALL errore('dfile_choose_name','Cannot write dfile_directory',1)
@@ -279,17 +279,18 @@ END FUNCTION dfile_generate_name
 !----------------------------------------------------------------------
 FUNCTION real2frac(r) RESULT (f)
   !----------------------------------------------------------------------
-  USE kinds, ONLY : DP
+  USE kinds,    ONLY : DP
+  USE wrappers, ONLY : md5_from_char
   IMPLICIT NONE
   REAL(DP),INTENT(in) :: r
   CHARACTER(len=64) :: f
   !
   INTEGER :: d, n
   INTEGER,PARAMETER :: max_denominator = 48000
-  REAL(DP),PARAMETER :: accept = 1.d-5
+  REAL(DP),PARAMETER :: accept = 1.d-6
   CHARACTER(len=64) :: nc,dc
   !
-  IF(max_denominator*accept*2>1._dp) &
+  IF(max_denominator*accept*20>1._dp) &
     CALL errore('real2frac', 'incompatible parameters', 2)
   ! Threat zero and integers separately:
   IF (ABS(r)<accept) THEN
@@ -306,7 +307,25 @@ FUNCTION real2frac(r) RESULT (f)
     IF( ABS(r*d-NINT(r*d)) < accept ) EXIT
   ENDDO
   !
-  IF (d > max_denominator) CALL errore('real2frac', 'not a fraction', 1)
+#ifdef __ISO_C_BINDING__USE_MD5_HERE
+  IF (d > max_denominator) THEN
+     WRITE(*, '("WARNING from real2frac:",e25.15," is not a fraction, falling back to md5." )') r
+!     CALL md5_from_char(TRANSFER(r,f), f)
+     WRITE(nc,'(e64.20)') r
+!     WRITE(nc,'(b64)') TRANSFER(r,d)
+     CALL md5_from_char(nc, f)
+     RETURN
+  ENDIF
+#else
+!  IF (d > max_denominator) CALL errore('real2frac', 'not a fraction', 1)
+  ! this other method is less elegant, but works as well and produces shorter names
+  IF (d > max_denominator) THEN
+     WRITE(*, '("WARNING from real2frac:",e25.15," is not a fraction, falling back to hex." )') r
+     WRITE(f,'(Z64)') r
+     f='0x'//TRIM(ADJUSTL(f))
+     RETURN
+  ENDIF
+#endif
   !
   n = NINT(r*d)
   !

PHonon/PH/dfile_star.f90

@@ -250,8 +250,6 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, sr, inv
   USE fft_base,         ONLY : dfftp, cgather_sym
   USE cell_base,        ONLY : at, bg
   USE ions_base,        ONLY : nat, tau, amass
-!  USE gvect,            ONLY : dfftp%nnr
-!  USE gvect,            ONLY : nr1, nr2, nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x
   USE symm_base,        ONLY : ftau, t_rev
   USE lsda_mod,         ONLY : nspin
   USE modes,            ONLY : nirr, npert, npertx, rtau
@@ -260,15 +258,12 @@ SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, sr, inv
   use io_files,         ONLY : find_free_unit, diropn, prefix
   USE constants,        ONLY : tpi
   USE dfile_autoname,   ONLY : dfile_choose_name
-!   USE control_flags,    ONLY : iverbosity, modenum
   USE save_ph,          ONLY : tmp_dir_save
   USE control_ph,       ONLY : search_sym
   USE noncollin_module, ONLY : nspin_mag
   USE mp_global,        ONLY : intra_image_comm
   USE mp,               ONLY : mp_bcast
-  !USE xml_io_base,      ONLY : create_directory
   USE wrappers,         ONLY : f_mkdir
-
   !
   IMPLICIT NONE
   ! input variables: