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    • 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
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    • cavazzon's avatar
      non collinear spin version of PW, · 1d34b5c0
      cavazzon authored
      contributed by Adriano Mosca Conte,
      added to the repository.
      The non collinear code has required
      a new module "wavefunctions" containing
      "psic" and "evc", that no longer belong
      to pwcom.
      
      use: cvs update -d
      
      there's a new example (example13), that is not
      yet complete, I'm waiting for the appropriate
      pseudopotential from Adriano
      
      
      git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
      1d34b5c0
  32. 22 Apr, 2003 1 commit
  33. 07 Feb, 2003 1 commit
  34. 19 Jan, 2003 1 commit