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Author SHA1 Message Date
sbraccia 5e399e3a0b First experimental version of the Laio-Parrinello metadynamics. This implementation 
is compatible with both PWscf and CP. Examples and documentation will follow.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2199 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 15:17:18 +00:00
sbraccia 908934b23e Another small modification of output format. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2195 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-20 02:22:00 +00:00
sbraccia 433cbf24ab Small modifications of the output format (some space was missing). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2193 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-19 22:06:31 +00:00
sbraccia 97e94e0efe Minor modifications to Verlet dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2192 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-19 18:19:59 +00:00
sbraccia 5bdf7a3ec8 Clean-up of the code for the calculation of free-energy barriers. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2189 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-18 23:10:50 +00:00
sbraccia c959d3dda2 Extensive clean-up and reorganisation of the routines for the calculation 
of potential energy and free-energy barriers.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2186 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 02:35:57 +00:00
sbraccia 4e29b12a08 Fixed some errors in the BFGS relaxations that were mkaing the algorithm to 
fail for some nasty system.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2185 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-17 02:14:39 +00:00
giannozz 10efda8391 Do not stop if Fermi energy cannot be calculated in a non scf run: 
just issue a warning and continue
Minor output changes


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2177 c92efa57-630b-4861-b058-cf58834340f0
 2005-09-14 13:54:24 +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
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 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
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
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 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
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 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
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
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
giannozz 60bc521341 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2126 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-24 14:39:52 +00:00
sbraccia de52e3abd0 Cleanup. Fixed some problems related to velocity rescaling. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2116 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-23 15:50:05 +00:00
degironc da9ead7818 EXX & PARA: undefined variables define 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2107 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-18 09:37:01 +00:00
degironc 4e415a05d4 Bug Fix in LDA+U: 
orthoatmwfc (the routine that set LDA+U projectors)
        should always be called in wfcinit even if startingwfc=='file'
sdg


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2106 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-17 13:59:17 +00:00
degironc dd49eab404 EXX: Gamma-specific part implemented, 
kind of parallel implementation (untested)

SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2101 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-17 08:43:37 +00:00
umari c8ea6e46dc Added electric field (berry phase style) 
support in pw.

in call ro routines ccgdiagg cegterg cinitcgg
added ik (integer) k-point considerd

h_epsi_her calculates V_el|Psi>
c_phase_field.f90 calculates berry phase
during a scf calculation

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2098 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-16 12:04:34 +00:00
degironc e4ed1c4bff unused PW/dndtau.f90 removed, makefile updated accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2096 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 16:58:38 +00:00
degironc ac7906dc29 - makefile update after yesterday changes 
- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 07:34:23 +00:00
degironc eafe340169 special module Modules/metagga.f90 removed. 
The "ismeta" variable has been included in Modules/functionals
and calls to which_dft has been simplified.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2094 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 15:55:06 +00:00
degironc 092b0b00a5 more changes to the EXX part 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2092 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 14:56:35 +00:00
giannozz e0e1a4f53c Updated Makefile with better dependencies (AK) 
Filename length brought to 256 (as in the rest of the code)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2088 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 16:58:33 +00:00
sbraccia ba2edda164 Cleanup of unused variables. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2033 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-18 02:56:45 +00:00
sbraccia 0230fb8de4 Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made 
simpler (the previous version did't work well). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2031 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-16 15:15:33 +00:00
sbraccia 8a891a1f43 Added a check that prevents pwscf to run with a metagga pseudopotential. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2021 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-13 19:35:50 +00:00
sbraccia 0bb0c6a384 Fixed an error in the printout. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2014 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-11 13:16:35 +00:00
sbraccia 8b5e3af0de Removed unnecessary supercell file. NEB does not use pbc. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2013 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-11 11:10:11 +00:00
sbraccia 40304e2015 stop_pw renamed stop_run to be consistent with the similar rutine for cp. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2012 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-10 23:48:37 +00:00
sbraccia 054ff73d71 Fixed another error in the implementation of SHAKE: masses in hartree are twice the masses in rydberges. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2001 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-07 19:54:04 +00:00
sbraccia 30d3c85c89 Fixed an error in the Verlet dynamics recently implemented for pwscf. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1999 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-05 22:18:43 +00:00
degironc 4fc2b86181 some bugs in EXX corrected 
SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1996 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-04 10:57:49 +00:00
sbraccia d9a5a517ce More merging of cp_restart and pw_restart. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1994 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-03 23:56:52 +00:00
sbraccia d2c3cd0f93 Added a common module that contains (some of) the subroutines used to write the various 
sections of the XML restart/punch file.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1992 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-02 02:52:38 +00:00
sbraccia 62e7a03121 Some new stuff about XML punch-file. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1988 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-30 18:57:48 +00:00
sbraccia e5b90681ae I forgot to commit this file after updating the constrained dynamics. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1986 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-30 10:10:27 +00:00
sbraccia d29702d85a Constrained dynamics made compatible with fixed ions (if_pos). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1984 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-29 21:22:27 +00:00
sbraccia aadb8ae4b7 First (tentative) version of the XML punch-file. Not yet ready to be used. 
The new file is written (together with the old one) and used if the code is compiled
with -D__NEWPUNCH.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1983 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-28 15:50:30 +00:00
sbraccia 504a2945a1 Fixed some bugs in the implementation of SHAKE. MD in PWscf is performed with standard Verlet 
algorithm to have a single implementation of SHAKE (velocity Verlet uses RATTLE).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1979 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 20:21:19 +00:00
degironc 03592615e1 more EXX experimental stuff 
stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1978 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 13:11:33 +00:00
degironc 285119fa34 seqopn.f90 and diropn.f90 modified in such a way that the name of 
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)

All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.

stefano

PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-17 13:27:38 +00:00
sbraccia 0a27b287dd Again an error in the restart file for the computation of free-energy barriers. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1962 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-16 02:55:22 +00:00
sbraccia 249168882f Fixed some bugs in the code for the computation of free energy barriers. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1958 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-13 16:36:29 +00:00
suriano 52b67be1c7 EXX: now divergency works also with more than one k point. 
Antonio Suriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1957 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-13 14:08:48 +00:00
suriano 4649d8f47f EXX: bug in divergency. Now only first time the factor is computed. 
Antonio Suriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1956 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-13 12:52:01 +00:00
giannozz e3bb8be1db New routine input_from_file called everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1948 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 07:35:50 +00:00
suriano bd65c3826d Separate subroutine to calculate factor for divergency. 
Antonio Suriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1944 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 11:15:22 +00:00
giannozz 3b250f78e6 Do not allow nqlc to be set to less than 0 if there are only local 
pseudopotentials in the system (Andrea Ferretti)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1943 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 10:12:58 +00:00
suriano f59a6f96e8 Exx.f90: now it compiles. 
Antonio Suriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1935 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 09:45:35 +00:00
sbraccia 6d112da1e3 Cleanup: f_defs.h should be included before the definition or use of cpp macros 
(it should be the first line after the license).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1934 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-06 22:38:32 +00:00
sbraccia cb6c7438d1 Added new methods and variables for the calculation of potential-energy and free-energy barriers 
using neb or smd in a coarse-grained space (as in metadynamics). Still under development.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1933 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-06 17:53:32 +00:00
suriano a9cea689e8 Exx module: added some code to treat qq=0 divergence. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1932 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-06 14:32:49 +00:00
giannozz acc3296d70 The scf error computed in the noncolinear case was not entirely 
correct after the recent changes
No need to specify the array bounds in gradcorr.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1930 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-03 14:30:33 +00:00
giannozz 17aad401df More cleanup of the mixing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1928 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-01 19:12:25 +00:00
giannozz 81dc7ba6e1 The charge mixing accepts on input charges in reciprocal space 
(first step towards storing rho(G) instead of rho(r) as it is now
 Still incomplete but everything should work with no side effects)
Mixing for colinear and noncolinear version merged - the latter only
for 'plain' mixing. Case ngm0 != ngm not yet ready.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1926 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 20:58:48 +00:00
giannozz 3af824a945 Only mixing_mode='plain' is implemented in noncolinear calculations 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1924 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 13:15:38 +00:00
sbraccia 3a3dbfbe79 Fixed an error in the definition of the diagonalization threshold for empty bands. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1922 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-27 17:20:39 +00:00
giannozz 941a82bccc oops, parallel case forgotten 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1920 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-27 12:56:18 +00:00
giannozz 97dcfedf72 - do not set to zero the negative part of the charge density 
when starting from superpositions of atomic charges: it is useless
- print HOMO/top of the VB and LUMO/bottom of the CB when available
- always start from charge density and recalculate the potential,
  also in a non-scf calculation
- do not overwrite the charge density after a non-scf calculation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1919 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-27 12:52:50 +00:00
sbraccia 65922c19c0 Added variables for dynamics in the coarse-grained phase-space (metadynamics) 
defined by the constraints that can be set with the appropriate card.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1918 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-26 22:42:05 +00:00
sbraccia cf0d7c333b mix_rho_nc was not compatible with the new electrons: fixed. 
Cleanup of mix_rho. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1916 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 15:52:48 +00:00
sbraccia 32bf2cd00f Fixed a bug in the initialization of cg diagonalization for the noncollinear case. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1915 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 15:09:40 +00:00
sbraccia 8d44a2a8fd The new subroutine flush_unit() is used everywhere. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1904 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-25 02:58:35 +00:00
giannozz 24973f1941 Call to subroutine tweights was not updated after recent changes. 
Fixed spin-up and spin-down occupancies should now work for tetrahedra
Who knows what bfield(3) is ?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1900 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 17:17:27 +00:00
dalcorso 14dc2e73e7 Constrained_magnetization='total' now works also with charge mixing. 
Example updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1899 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 14:11:17 +00:00
giannozz e4e7fe9869 Calculation of Vout-Vin for scf force correction is working again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1898 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 13:37:00 +00:00
sbraccia 6363b2a149 Debug printout removed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1897 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 12:46:50 +00:00
dalcorso 5e8b31a464 Added a check to avoid division by zero. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1894 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 08:29:59 +00:00
dalcorso ab58f20a1b Bug fix: The recently modified constraint on the atomic direction of 
the magnetization was wrong.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1892 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 15:42:21 +00:00
giannozz 7a36d99cbf Removed duplicated call to v_of_rho with charge mixing 
Very minor differences with respect to previous version
in energy terms during scf are possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1891 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 12:40:25 +00:00
degironc 617b5dd8e6 more EXX stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1890 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-23 08:03:57 +00:00
giannozz 818ee4b111 Some simplifications in the logic of "electron": 
- non-scf calculation done in a separate routine
- check on insufficient diagonalization threshold less obscure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1889 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-22 19:05:09 +00:00
giannozz 0515e8331b Check on lda+U+noncolinear was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1887 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-20 08:37:49 +00:00
giannozz fc903c5a57 No reason to have different length and naming convention for files 
used (or not used) by mixing


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1885 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 21:17:42 +00:00
degironc 46b416ad12 forgotten file for HF exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1884 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 15:04:35 +00:00
degironc a82b80548a Experimental version with some (incomplete and probably wrong) exact 
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****

Stefano and Antonio


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 12:25:25 +00:00
degironc 0cebf61eba Joint use of noncolin (spin==4) and lda_plus_u is currently not supported. 
Added a check and an error message.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1881 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 09:11:41 +00:00
ballabio fcc1f4d437 end module --> end module name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1875 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:24:56 +00:00
ballabio 315a100b4b more end --> end function [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1869 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-17 17:07:57 +00:00
ballabio 69c501c5f2 more end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 15:19:08 +00:00
dalcorso 1512b88c03 Introduced a check: gamma_only and noncolin not implemented yet. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1854 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-11 15:28:23 +00:00
cavazzon a99e6d677a - minor bug fix, printing occupation numbers when using pools 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1852 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-10 09:46:49 +00:00
sbraccia de4829b85a Fixed some bugs in the constrained dynamics. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1846 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-03 22:53:55 +00:00
sbraccia 126086cdc9 Added the possibility of enforcing constraints on the ionic coordination (still exeperimental). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1845 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-02 23:14:06 +00:00
sbraccia fb9ddff693 oops, a file was missing in the yesterday's commit. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1841 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-29 20:10:26 +00:00
sbraccia abf58ebaa2 Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1839 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-29 01:12:08 +00:00
sbraccia d3ee389928 Added the possibility of performing constrained dynamics in the cp code. Constraints on planar angles are implemented in 
both pwscf and cp. Both the constraints can be set in the input, with the option of specifying the target.
The electronic step of the cp dynamics has been moved from cpr.f90 to the new subroutine move_electrons.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1837 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-28 23:30:51 +00:00
sbraccia 1b7e9d7756 The module containing the variables and the methods for shake is now fully 
independent from the other modules (except than kinds, constants, io_global).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1833 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-26 12:58:49 +00:00
sbraccia 3b309d840d Cleanup of the module containing the routines for constrained dynamics (shake). 
Now it is PW independent. Constraints on planar and dihedral angles to be implemented.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1832 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:58:26 +00:00
sbraccia e0f5a55ae7 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1831 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 23:54:23 +00:00
sbraccia 6de8ce365f Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1830 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-25 18:18:21 +00:00
sbraccia 3093b314e1 BFGS: the initial step is reduced when the forces are smaller than a given threshold. 
The linear scaling algorithm has been removed (never used and bad performance) allowing for
a considerable clean up of the module.
A new Pulay mixing has been added on top of the BFGS scheme which improves (sometimes considerably)
the performace of the relaxation (similar to the GDIIS). It is activated by setting bfgs_ndim (default is 1
which corresponds to no Pulay mixing). The algorithm has to be tested against difficoult problems.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1823 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 23:43:15 +00:00
sbraccia 0053815f14 Fixed a bug in the temperature rescaling (highlighted by Tone). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1822 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 18:46:24 +00:00
giannozz 8254746562 oops 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1820 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:29:09 +00:00
giannozz fe1f888e42 Minor fixes to have phonon restart in a Raman calculation 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1819 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 17:27:14 +00:00
sbraccia d1d21cdf00 Small fix. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1818 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 14:26:40 +00:00
giannozz 109c19d384 Cleanup of unused functions 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1817 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 07:32:54 +00:00
sbraccia c6815917e3 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1816 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-20 00:56:52 +00:00
giannozz def35656c0 Some cleanup (delta_e does only what is useful and where it is useful) 
minor fixes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1815 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 14:18:34 +00:00
degironc b257686526 PW/mix_rho.f90: bug in file opening fixed (thanks to G.Balducci) 
PW/Makefile: useless reference to pw_restart.o removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1811 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-18 07:23:52 +00:00
sbraccia 5ce7ef07c0 NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations. 
Added the possibility of doing the string dynamics in real space (the original recipe).
The Fourier representation of the path is switched on by setting the logical input variable "use_fourier".
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1810 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-16 17:07:39 +00:00
sbraccia f4ba4568d1 BLAS level 1 replaced by BLAS level 2. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1809 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:19:44 +00:00
sbraccia 71ff0f5039 cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1808 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:17:35 +00:00
giannozz cd2369d6b2 Misleading comment 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1806 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 13:10:46 +00:00
giannozz 8056916415 Recently introduced bug fixed (CS) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1805 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 07:03:10 +00:00
cavazzon f6d407e623 - variable nh "used" two time, this make alpha compiler complaining 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1803 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:48:16 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +00:00
giannozz 9102678f34 - force starting charge to be nonnegative 
- modified variable-cell dynamics by Cesar da Silva (change if (.false.)
  to if(.true.) in line 823 to enable it)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1798 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-13 15:06:22 +00:00
degironc 0b8d776aab fix (?) bug in vcsubs.f90 
Paolo and Cesar, please check and provide an example.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1783 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-09 10:15:13 +00:00
sbraccia b7b0ea2943 ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1782 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-08 15:22:02 +00:00
degironc 8f98d3213a added Blyp+(nspin=2) case in the stress calculation. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1780 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-08 14:51:37 +00:00
ballabio dd20aa85cd lrot must be logical [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1777 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-31 11:07:34 +00:00
sbraccia 8302efca90 okvan not needed. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1773 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 15:57:38 +00:00
dalcorso 44fa24b7a5 Bug fix: plot_num=12 was not working. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1772 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 15:44:17 +00:00
sbraccia 73dd8ab909 Old routines removed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1770 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 14:38:36 +00:00
sbraccia ddb2067a1e Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified. 
Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1769 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 14:37:55 +00:00
giannozz b765272fd4 calls to efermi updated to the new syntax 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1768 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 12:22:02 +00:00
dalcorso bed96df6fe Some problems in previous commit corrected. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1767 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 10:56:58 +00:00
dalcorso 6b91568ab1 V_of_rho and v_of_rho_nc merged. 
Constraints on the magnetization moved to the routine add_bfield.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 09:05:42 +00:00
giannozz 0bf090e4bc variable "okvan" moved to module "uspp" + minor cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1765 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-28 13:55:19 +00:00
sbraccia 08bedf5dc0 write_save option was not working in parallel (punch() was called by ionode only). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1756 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-25 09:29:23 +00:00
degironc e72e7e92e7 blyp + nspin=2 should work now also in pw.x. (Mojtaba Alaei) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1755 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-24 17:49:42 +00:00
giannozz 22f1df0774 minor change in printout 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1748 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 17:23:48 +00:00
degironc 002bb2ae2b Input variables for imposing constraints on local and global magnetic 
moments have been changes

i_cons, mcons have been removed from input (still there in the code)

added variables:
constrained_magnetization='none','atomic','atomic direction','total'
fixed_magnetization(3) (value of the total magnetization to be fixed)
B_field are introduced (if non zero is the value of the added magnetic field)

for 'atomic' or 'atomic direction' constraint the input magnetization
as defined by starting_magnetization, angle1, angle2 or the cosine of angle1
is used to define the constraint.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1747 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-23 17:20:26 +00:00
ballabio 66910a16bc workaround for Intel bug (forall -> do) [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1734 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-22 11:19:15 +00:00
giannozz 50decb486f Added copyright notice where missing (please check) 
Modified copyright notice to make it compatible with script
"check_license"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1730 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 14:01:19 +00:00
giannozz 1d4a9f9f8b Very serious bug: there was no check that the number of grid points 
in pseudopotentials does not exceed the maximum dimension (ndmx)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1727 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 12:08:16 +00:00
dalcorso 34dcd9cb6c Added another check for i_cons. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1721 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 10:52:01 +00:00
dalcorso 37a254eb00 Introduced some experimental constraints on the magnetization. 
With i_cons = 3; A penalty functional is added to the
               total energy to constrain each component of the
               total magnetization.
               (Only in noncolinear version)

With i_cons = 4; a fixed magnetic field is added to the
               exchange and correlation magnetic field.
               (Only in noncolinear version)

With i_cons = 5; Uses the two Fermi energies feature to fix the
               magnetization as in the constrained-moment approach.
               mcons(3,1) fix the value of the total magnetization.
               (Only with nspin=2)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1720 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-18 10:42:56 +00:00
dalcorso 46730e2c79 Small changes, the routines were not compiling. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1718 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 16:19:38 +00:00
degironc 12e16f8852 new PW feature: 
nelup and neldw variables can be read from input and used to set up
    the occupations of spin up and spin down electrons separately.
    It can be used with both metallic and fixed occupations.
    In the former case two Fermi energies are defined, in the latter
    nelup and neldw must be both integer.
    In all cases nelec must also be explicitely defined and
    nelup + neldw = nelec must hold.

    Not fully tested, please report problems and complaints to SdG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1717 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 14:47:46 +00:00
giannozz 0b13ea274b integer:: first => logical:: first in fft driver fo SCSL 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1716 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-17 08:13:56 +00:00
cavazzon 908e1f314e - a dependency from module timestep.o was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1713 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 15:48:01 +00:00
giannozz 28d4c570b4 Compilation problems with SGI (Pascal Thibaudeau) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1703 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-11 14:23:37 +00:00
sbraccia 83d7f3a5e2 Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1698 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 17:54:38 +00:00
sbraccia 037666ff25 Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility 
of running NEB calculation on parallel machines without a global filesystem.
Some other minor fixes. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1695 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 13:50:01 +00:00
sbraccia 3c46de1dc2 degauss was listed twice (spotted by G.Cantele). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1694 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 11:52:50 +00:00
sbraccia c6668d358c Fixed an array out of bounds spotted by N.Bonini. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1692 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 09:44:23 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00