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15 Commits

Author SHA1 Message Date
giannozz 2c0c6c2248 Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5802 c92efa57-630b-4861-b058-cf58834340f0
 2009-08-03 07:29:20 +00:00
giannozz fd7a11d0dc There can be conflicts between the erf and erfc in QE and those provided 
by external libraries (e.g. recent ESSL). In order to prevent such problems,
erf has been renamed qe_erf and erfc qe_erfc


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5644 c92efa57-630b-4861-b058-cf58834340f0
 2009-07-08 10:29:32 +00:00
giannozz 8d855461b7 Missing declaration of "erfc": not all compilers have it as an internal 
mathematical library. Some erf and erfc-related cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4694 c92efa57-630b-4861-b058-cf58834340f0
 2008-02-12 20:15:17 +00:00
umari 0084b1cdfa Small bugs corrected, 
now ensemble dft+nspin=2 is working agian
The case cold-smearing has been tested
the case fermi-dirac is stll to be checked

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4241 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-13 15:20:43 +00:00
umari c88b2fa81b Routine inner_loop_cold used also for fermi-dirac smearing, 
spin polarization still to be verfied

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4227 c92efa57-630b-4861-b058-cf58834340f0
 2007-09-10 15:36:10 +00:00
giannozz 5f5e65cef4 More cleanup by Axel: constants, double precision constants 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3646 c92efa57-630b-4861-b058-cf58834340f0
 2007-01-08 11:47:13 +00:00
cavazzon 649510d70b - erfc not defined everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3633 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-31 11:00:20 +00:00
umari e4eacc639e Clean-up of ensemble-DFT routines 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3632 c92efa57-630b-4861-b058-cf58834340f0
 2006-12-30 15:48:33 +00:00
umari 3dfd7eb4cb variable entrospin is correctely assigned 
However this does not affect previous results

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2891 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-08 16:50:57 +00:00
giannozz 1e5f5a5002 References updated, some cleanup of unused routines 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2463 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-11 16:11:22 +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
ballabio 348adb1cc1 end --> end function [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1868 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 16:46:38 +00:00
sbraccia a00aac0e25 header containing the GPL license added where missing and made omogeneous. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1865 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 19:19:04 +00:00
ballabio 8604e671af end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1858 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 13:23:41 +00:00
cavazzon 56322ee7d7 - added ensemble dft 
- added ensemble dft / conjugate gradient / electric field
  from Paolo Umari / Marzari code
- NOT YET TESTED!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1524 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:48:19 +00:00