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2061 Commits

Author SHA1 Message Date
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
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
sbraccia 12ac72df39 Doc updated. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1931 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-05 16:18:29 +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 1045299ff0 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-02 20:06:41 +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 79bc1e5580 Documentation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1927 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-01 15:06:24 +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
ballabio 2520086cc8 splitted LIBS into BLAS_LIBS, LAPACK_LIBS, FFT_LIBS etc. 
everybody please try reconfiguring and check if I broke anything
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1925 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-31 14:23:38 +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 61f120160f wannier-function CP: the check on convergence must be done starting from the second 
CP step.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1923 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-28 16:05:19 +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