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Author SHA1 Message Date
giannozz 74b714b4e4 memory estimator should work for parallel machines as well 
updates to manual


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@221 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-29 16:08:29 +00:00
cavazzon 07c97593b8 - cleanup 
- serial code sticks enabled with fftw to (then we should check when
  it is worth to use them, in most cases seems convenient)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@197 c92efa57-630b-4861-b058-cf58834340f0
 2003-05-01 22:47:53 +00:00
cavazzon 7705b68b8a function allowed moved to fft_scalar 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@182 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:45:49 +00:00
cavazzon 23634ce31b good_fft_dimension moved to fft_scalar 
small fix (most probably a typo) in scatter.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@181 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 21:26:28 +00:00
giannozz 126d78de8a FFT : Cern fft, option NOPENCILS removed 
Make.ibmsp modified to work without modifications for all codes
Misc minor changes. Initialization to zero added to regterg as well


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@179 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-22 19:34:27 +00:00
giannozz 4d60840971 Makefile fixes (PP, PH, D3, Gamma) 
Calls to allocate_fft, ggen moved out of setup.f90
Minor change in mix_rho to reduce memory use
CPV: Exch_corr: gradr not deallocated in some cases


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@175 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 20:42:34 +00:00
cavazzon f6dec30511 scnds.f90 removed from the list of object 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@171 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-21 09:45:47 +00:00
cavazzon 4831aaabac FPMD: 
cleaning + removing of redundant files ( now in Modules )
  now FPMD rely entirely on Module/fft_scalar and Module/fft_base

CPV:
  fft drivers, in the parallel case, now rely entirely on fft_scalar
  CPV depends on FFTW only through fft_scalar which in turn calls
  the wrappers contained in clib/fft_sticks, in other words CPV and
  FPMD are now completely isolated from FFTW primitives.

PW:
  clocks.f90  moved to Modules
  scnds.f90   moved to flib

  When __AIX is defined PW now uses Module/fft_scalar drivers too.
  For testing and debugging, usage of fft_scalar or
  cft_sp drivers can be selected, for the time being, defining or undefining the
  __FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.

  fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
  is still there for testing and debugging


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-20 22:22:26 +00:00
dalcorso 513f48608f Introdotto il calcolo del dipolo di cariche localizzate al centro della 
cella unitaria in chdens (utile solo per molecole isolate).
Introdotta la possibilita' di aggiungere un potenziale a forma di dente
di sega al potenziale degli ioni per simulare un campo elettrico
finito. (by J. Tobik)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@141 c92efa57-630b-4861-b058-cf58834340f0
 2003-04-03 15:35:36 +00:00
cavazzon 762fc21160 - bessel functions subroutine sph_bes.f moved to flib and updated 
with a vector mass interface.
- lapack_ibm.f updated to be used with PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@115 c92efa57-630b-4861-b058-cf58834340f0
 2003-03-07 17:22:36 +00:00
cavazzon 92b9450601 Makefiles and Make.sys files changed, 
now everywhere the linker is "LD" and the linker flags are "LDFLAGS"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@76 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-14 23:36:46 +00:00
cavazzon 6485045722 1) directory flib now contains only commons general pourpose subroutines, 
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .."  added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib .

everything seem to compile fine,
at least on IBM
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@67 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-13 23:10:25 +00:00
degironc 5cfeb5079b 10 feb 2003 lda+u stuff modified in order to work also for non-d 
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
             It has been tested that calculations done for Hubbard_l=2
             are reproduced. More testing on non-d material needed.
             SdG + Gabriele Balducci


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-10 08:58:33 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed 
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-07 16:04:36 +00:00
giannozz 76abd7d345 More manual updates 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@26 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-27 18:05:35 +00:00
giannozz 99d3a31e2e Makefiles modified to work if some directory is missing 
INSTALL file added, pwdocs/INSTALL.obsolete obsoleted,
README worth reading, misc. cleaning


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@20 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-25 18:05:41 +00:00
giannozz ac9f2144c0 O-sesame 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-19 21:58:50 +00:00