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Author SHA1 Message Date
giannozz afec752184 End of this set of not-so-fundamental changes. Summary: 
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 09:19:02 +00:00
giannozz 77bc23a474 Unused declarations removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5425 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 10:03:54 +00:00
dalcorso 388d41a16b Minor phonon cleanup. ZDOTC declared external. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5424 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-16 09:12:59 +00:00
dalcorso 8deedeccf7 Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements 
in many routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5367 c92efa57-630b-4861-b058-cf58834340f0
 2009-02-02 10:52:58 +00:00
giannozz 1404b5f8cd More pwcom splitting into modules 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5211 c92efa57-630b-4861-b058-cf58834340f0
 2008-09-24 11:50:31 +00:00
cavazzon dd24f4988f - reduce replaced with mp_sum 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4824 c92efa57-630b-4861-b058-cf58834340f0
 2008-04-19 10:14:45 +00:00
cavazzon b033e94034 - poolreduce replaced by mp_sum( ..., inter_pool_comm) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4658 c92efa57-630b-4861-b058-cf58834340f0
 2008-01-24 23:43:05 +00:00
degironc fab8c49e9c scf_mod again.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4382 c92efa57-630b-4861-b058-cf58834340f0
 2007-11-01 11:19:31 +00:00
degironc d5387129e5 module scf has been separated from PW/pwcom.f90 (put in PW/scf_mod.f90) in 
order to reorganize the variables needed for mixing and scf cycle.
More changes will follow....


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4379 c92efa57-630b-4861-b058-cf58834340f0
 2007-10-31 14:28:18 +00:00
giannozz f533b052d5 dbl => DP (defined as previously dbl was) 
syntax for declarations: real(DP), without "kind="


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-28 14:09:42 +00:00
giannozz bf4bfe222f General cleanup of intrinsic functions: 
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
 2005-08-26 17:44:42 +00:00
giannozz 7de4ac5c64 More minor changes to restart, cpu time printout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1825 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-21 14:37:21 +00:00
giannozz f9b268d677 Raman working again -mMiscellaneous cleanup and attempts to speed yp 
things a bit and to reduce memory usage - beware unexpected side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1807 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 15:43:33 +00:00
giannozz e03cb4b5d7 Raman calculation with 2nd-order response by Michele Lazzeri added 
(temporarily together with phonon)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1677 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-04 17:46:02 +00:00