1. 10 Mar, 2012 1 commit
  2. 09 Jan, 2012 1 commit
  3. 20 Aug, 2010 1 commit
  4. 14 Jun, 2010 1 commit
  5. 17 Mar, 2010 1 commit
  6. 03 Aug, 2009 1 commit
  7. 31 Jul, 2009 1 commit
  8. 25 Feb, 2009 1 commit
  9. 14 Dec, 2006 1 commit
    • giannozz's avatar
      More patches from Axel: · 3a98e2d9
      giannozz authored
      - correct an unquoted string (iosys) in PW/input.f90:483
      (this was the cause of tonight compilation failere)
      - correct a few incorrect format strings
      - make more use of the constants module and thus
        provide more consistent units. NOTE, this has some
        numerical changes in the outputs, as in some places
        rather low precision and inconsistent numbers were
        used for unit conversion.
      - convert all(?) single precision constants to double
        using the attached little perl program.
        exceptions: efermi.f90 (as it is supposed to be rewritten
        anyways), plotbands.f90 (it uses single precision everywhere,
        which may result in saving a significant amount of memory,
        so i converted the two double precision constants to single).
      Unused routine 'set_fft_grid' removed
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
      3a98e2d9
  10. 12 Dec, 2006 1 commit
    • giannozz's avatar
      More miscellanous cleanup from Axel: · 19aaac89
      giannozz authored
       - disable locales via use of LC_ALL=C in all shell scripts
         (which will hopefully make sorted lists more consistent
          between people running with different locales).
       - remove redundant files from PW, NMR_new, VdW, VIB;
         rename subroutines if their functionality is noI
         unchanged from the original source it was taken from.
       - corresponding updates to Makefiles and dependencies.
       - whitespace cleanups (eleminate remaining tabs).
       - a few more float->DBLE
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3596 c92efa57-630b-4861-b058-cf58834340f0
      19aaac89
  11. 14 Feb, 2006 1 commit
  12. 28 Aug, 2005 1 commit
  13. 26 Aug, 2005 1 commit
    • giannozz's avatar
      General cleanup of intrinsic functions: · bf4bfe22
      giannozz authored
      conversion to real    => DBLE
      (including real part of a complex number)
      conversion to complex => CMPLX
      complex conjugate     => CONJG
      imaginary part        => AIMAG
      
      All functions are uppercase.
      CMPLX is preprocessed by f_defs.h and performs an explicit cast:
      #define CMPLX(a,b)  cmplx(a,b,kind=DP)
      This implies that 1) f_defs.h must be included whenever a CMPLX is present,
      2) CMPLX should stay in a single line, 3) DP must be defined.
      
      All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
      removed - please do not reintroduce any of them.
      Tested only with ifc7 and g95 - beware unintended side effects
      
      Maybe not the best solution (explicit casts everywhere would be better)
      but it can be easily changed with a script if the need arises.
      The following code might be used to test for possible trouble:
      
      program test_intrinsic
      
        implicit none
        integer, parameter :: dp = selected_real_kind(14,200)
        real (kind=dp) :: a = 0.123456789012345_dp
        real (kind=dp) :: b = 0.987654321098765_dp
        complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
      
        print *, '      A = ', a
        print *, ' DBLE(A)= ', DBLE(a)
        print *, '      C = ', c
        print *, 'CONJG(C)= ', CONJG(c)
        print *, 'DBLE(c),AIMAG(C)  = ', DBLE(c), AIMAG(c)
        print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
      
      end program test_intrinsic
      
      Note that CMPLX and REAL without a cast yield single precision numbers on
      ifc7 and g95 !!!
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
      bf4bfe22
  14. 12 May, 2005 1 commit
  15. 21 Mar, 2005 1 commit
  16. 19 Jul, 2004 1 commit
    • cavazzon's avatar
      - further merging of low level subroutine between FPMD and CP · e163a007
      cavazzon authored
        ( cell_move in Module/cell_base.f90 )
      - More input parameters check in Module/read_namelists
      - For CP, restart file is saved in working directory like in FPMD
        and not in output_dir where MD data are saved, this is because
        usually one keep MD trajectories in home dir.
      - added pseudopotential for wannier dynamics example
      - added Wannier postprocessing (from Manu Sharma )
      - fixed a small bug for FPMD and 'diis' electron dynamics
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1083 c92efa57-630b-4861-b058-cf58834340f0
      e163a007