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Author SHA1 Message Date
giannozz da41ae28a2 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2176 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-14 13:46:52 +00:00
giannozz 7cf398eeec More tweaking with post-processing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2175 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-14 12:48:59 +00:00
giannozz ee9644ff8f chdens.x merged into pp.x - all functionalities are still there 
and it is still possible to do the two steps independently.
The output is basically the sum of the two outputs with minor
differences. Documentation and examples updated, GUI not yet.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2174 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 20:30:18 +00:00
kokalj 3ec36f88cd Elaborating a bit on Paolo's coding. In particular, making pages and event handlers ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2173 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 13:54:46 +00:00
giannozz 64c31d0ca2 Long do-loop reshuffled to prevent g95 optimisation bug 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2172 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 13:22:29 +00:00
giannozz e7b256c74d Examples updated in oprder to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2171 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 09:33:14 +00:00
giannozz 61689d8f15 Examples updated to refelect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2170 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 09:27:40 +00:00
giannozz 5eb917d71e Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2169 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 09:06:55 +00:00
giannozz 042721bc9a Examples uodated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2168 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 08:51:59 +00:00
giannozz 6002d61ed0 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2167 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-13 08:47:30 +00:00
giannozz 780b00cedd First attempt, not yet completely working, of a GUI for the atomic code 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2166 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-12 17:13:52 +00:00
sbraccia 605a912480 NEB clean-up; fixed some bugs in the CP implementation. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2165 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-11 00:50:13 +00:00
umari babef31e95 removed re-definition of eht in subroutine print_energy 
it caused the appearance of 'electrostati energy = 0.00'
in output file

P. U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2164 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-09 21:37:14 +00:00
giannozz aa0f6e133b Correct or less strange, normalisation for phonon DOS 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2163 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-09 10:58:27 +00:00
cavazzon 6c01fe0fbf - SMD example and documentation updated. 
Thanks to Yosuke Kanai


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2162 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-07 15:33:57 +00:00
giannozz 49ba9b41b3 Printout restored to its correct value 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2161 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-07 15:06:45 +00:00
giannozz aa1fd2ceb2 Examples updated to reflect new ouput 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2160 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 17:33:10 +00:00
giannozz 7b820d9d3f Exampl updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2159 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 16:06:36 +00:00
giannozz b7679128ab Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2158 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 14:29:25 +00:00
giannozz 690a7025a3 Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2157 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 14:15:11 +00:00
cavazzon d0e2f71119 - bug fix, rhoc was allocated two times 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2156 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 10:24:21 +00:00
cavazzon f042695867 - added input parameter "refg" in the control namelist to set the 
accurancy of the pseudopotential table for CP/FPMD (default values = 0.05Ryd)
  mmx now is calculated depending on refg and ecutrho


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2155 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 09:27:34 +00:00
sbraccia eba53b94ee Fixed some problems with the xml restart. Added some other variables to the 
xml file. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2154 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-06 00:52:01 +00:00
umari 967e5df459 Eliminated double declaration: 
USE wvfct,                ONLY : et, wg, nbnd
in order to compile on alpha
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2153 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 16:51:31 +00:00
umari 78fffae15a Just changed 
<      USE kinds, ONLY :  DP
---
>      USE kinds, ONLY :  DP, DP
in order to compile on alpha

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2152 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 16:37:46 +00:00
umari ae92bb8efd Just changed the order in which variables are 
defined, in order to compile on alpha
P. U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2151 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 16:36:25 +00:00
dalcorso d9af5ff0b2 Small change. Magnetization is printed only when calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2150 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-02 07:37:32 +00:00
umari 4681c4d613 Done some cleaning: italian to english 
P. U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2149 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-01 15:10:48 +00:00
sbraccia 9815895ca4 Documentation of wannier stuff updated. Obsolescent README.WANNIER file 
removed. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2148 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-31 15:28:51 +00:00
giannozz 81ea395f57 Example for Fermi Surface plot added to example 8 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2147 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-31 14:57:41 +00:00
cavazzon 9c8c3f0b1c - few implicit real to integer type conversion made explicit 
pointed out by A.Ferretti


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2146 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-31 09:19:39 +00:00
sbraccia 140425120f oops ... 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2145 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-31 03:19:07 +00:00
sbraccia 3f4d0ff92b Some cleanup of the xml punch file: now the pseudopotential is properly 
written and read. Added some consistency checks. Postprocessing programs
not yet working (at least not all of them).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2144 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 21:10:04 +00:00
giannozz 2ad0dd8fe4 Added auxiliary codes by Eyvaz Isaev for Fermi energy visualisation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2143 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 16:35:08 +00:00
giannozz 1e42e05f69 error (..., -1) => infomsg 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2142 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 16:27:58 +00:00
giannozz 8deda72078 Various updates to dcumentation 
INPUT_RAM removed: refers to an obsolete code
iotk_manual.txt removed: iotk has its own documentation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2141 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 15:11:00 +00:00
umari 91c95ab129 added dependencies 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2140 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 14:12:39 +00:00
cavazzon 1c9d0be232 - iotk library updated to the last stable version ( 1.0.1 ) 
- small fix in cp_restart, reading occupation when restarting
  from a PW run


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2139 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-30 10:36:24 +00:00
sbraccia e0e17e962b More merge between xml routines used by cp/fpmd and pwscf. Many fixes in the 
pwscf set of drivers that read the xml punch file.
Now the postprocessing codes that use the read_file routine to read the punch
file should work (please check).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2138 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-29 20:29:22 +00:00
giannozz c5d1a452de Added message explaining why there is no LO-TO splitting 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2137 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-29 10:11:07 +00:00
giannozz f2091b0855 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2136 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-29 08:34:06 +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
silviu 6987a4c6f8 Updated documentation of the CP code to reflect the new &WANNIER name list. 
Adapted from the original documentation of Manu Sharma.
S.Z.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2134 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-27 00:14:24 +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
dalcorso 8bad2898c6 Added a check on spin_component. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2132 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-26 09:31:58 +00:00
cavazzon 08a4556d85 - added a subroutine to write the charge density in XML plane by plane 
- minor fixes to PW/pw_restart
- Added the possibility to restart using CP from a PW run (at gamma),
  working but still sperimental.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2131 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-26 09:28:33 +00:00
giannozz 3ecea7dd3c Missing dependency added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2130 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-25 13:35:04 +00:00
cavazzon 5d41c109c5 - autopilot.f90 wasn't compiling on IBM AIX machines 
- compiler complains for espression like: logical_var == .FALSE.
  this is not standard f90, use: .NOT. logical_var
  instead
- subroutine "flush" is not a standard intrinsic f90 sub.
  use our "flush_unit" wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2129 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-25 13:01:04 +00:00
dalcorso e3b06fa54d Merging of gradcorr.f90 and gradcorr_nc.f90. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2128 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 16:47:19 +00:00
sbraccia 6d56de7eeb Added missing dependency. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2127 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 15:52:18 +00:00