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2122 Commits

Author SHA1 Message Date
sbraccia 7f50db408d dynamics.o removed from the list of objects. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1982 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-28 15:05:03 +00:00
giannozz b65e7c5c4e Minor changes in the output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1981 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-28 07:55:57 +00:00
sbraccia 051e0659ce Minor modificaions. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1980 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-27 20:24:24 +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
giannozz d4a9ef7104 oops... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1977 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 13:56:55 +00:00
cavazzon 58b2e402ca - bug fix, variable rhoc used and passed as argument in vofrho 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1976 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 11:08:13 +00:00
giannozz b30d8d2ab8 Filenames from command line read in a single routine (get_file 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1975 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 10:16:54 +00:00
giannozz b074a0f13d g95 doesn't like any longer iargc to be defined external 
Filenames from command line read in a single routine (get_file)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1974 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 10:08:02 +00:00
cavazzon fca469ac7b - added a call to input_from_file. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1973 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:30:52 +00:00
cavazzon 1def6582dd - cpflush substituted everywhere with flush_unit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1972 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:29:25 +00:00
cavazzon dbf279e1c3 - restart tags now using those suggested by CS 
- flags for core cor. (nlcc, nlcc_any) used in FPMD too
- fixed a bug in read_pseudo.f90 ( related to nlcc )
- other merging anc clean-ups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1971 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:28:08 +00:00
cavazzon 47fe06b7ba - output format changed to avoid *** 
- more informative error message


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1970 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 08:21:22 +00:00
giannozz 3a2c8c1d03 Use the "rcut" field in USPP to store rinner instead of 10 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1969 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 07:16:00 +00:00
giannozz 7b00cf279c Misc patches from Axel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1968 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-22 07:14:10 +00:00
kkudin 62404499fd Added ind_bck array to be used with the CP code. The main purpose is to 
be able to print atoms in the input order with atomic labels (and not
sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for
now it is not activated in order to double check possible compatibility
issues with other codes. When activated, the file *.pos will have positions
in angstroms readable by any XYZ reader.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1967 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-21 22:37:33 +00:00
kkudin 41377448b4 Added a description of the Nose-Hoover chain variables, specifically, 
nhpcl & ndega


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1966 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-21 22:31:45 +00:00
giannozz 3785c10878 "make log" produces a ChangeLog file: bug fixed, html format added 
(Axel Kohlmeyer)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1965 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-20 12:33:53 +00:00
giannozz 1377d9a238 Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1964 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-20 12:13:07 +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 a5c9ddb330 credits updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1961 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-14 21:10:40 +00:00
giannozz 69b4cc4a72 Added check: double grid not allowed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1960 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-14 15:09:31 +00:00
sbraccia 9b92ed9058 Fixed an error in the way the restart file was read. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1959 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-14 15:07:36 +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 c6c3dd5818 Example 09 updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1955 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-10 07:56:22 +00:00
giannozz 1b2291d239 More dynamical allocation and more cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1954 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 18:11:45 +00:00
giannozz 95b7589337 Static allocation replaced by dynamical allocation, cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1953 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 14:29:51 +00:00
giannozz c4c2162c27 Update to new input format for dynmat and matdyn 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1952 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 09:28:58 +00:00
giannozz d98cab03b1 Update to new input format for dynmat 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1951 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 09:28:21 +00:00
giannozz e9929db574 re-enable ASR on Z*, indent 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1950 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 09:27:51 +00:00
giannozz 6c216e8547 More accurate error message 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1949 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 07:36:58 +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
giannozz acc9136f3c New routine input_from_file called everywhere 
Untested changes to ELF for the case US + double grid
(the kinetic energy density is still incorrect but less than before)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1947 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 07:34:11 +00:00
cavazzon 2a8ffa6197 PGI compiler ( 6.0 ) complains about the function declaration: 
COMPLEX(KIND=dbl) FUNCTION somefunction( )
  USE kinds, only: dbl

He want to see:

FUNCTION somefunction()
  USE kinds, only: dbl
  COMPLEX(KIND=dbl) :: somefunction

The second is for sure a correct construct, but
honestly I don't remember if the first is wrong,
it seems not, then most probably the error is a pgi bug!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1946 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 21:46:06 +00:00
cavazzon e1097e16e2 - in CP/FPMD added the possibility to specify input with 
command line parameter -input like in PW
- restart file layout modified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1945 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-08 21:30:34 +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
sbraccia 756170e754 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1942 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 19:02:18 +00:00
giannozz a9799a0120 Improved Acoustic Sum Rule By Nicolas&Nicola merged 
No warranty that it works: it just compiles


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1941 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 17:22:48 +00:00
sbraccia 84f71e77ce Added a dummy compute_fes_grads routine to CPV. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1940 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 16:07:15 +00:00
sbraccia da7248cb29 Added missing module. Sorry ... 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1939 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 14:15:05 +00:00
giannozz 62f3c20514 Several bugs in third-order derivatives fixed (courtesy of Nicolas 
Mounet and MIchele Lazzeri)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1938 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 14:09:45 +00:00
sbraccia 0429fba948 Fixed a couple of bugs in the code for wannier-cp-dynamics (Manu Sharma). 
Some cleanup of the code.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1937 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 13:39:14 +00:00
dalcorso adea6948fa dos.f90 updated. It should now work also in the non collinear case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1936 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-07 11:21:07 +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