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2085 Commits

Author SHA1 Message Date
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 76d962f368 missing license statement added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2093 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 15:41:27 +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
dalcorso 1ae80e2066 Angular momentum projection of eigenchannels generalized to the noncolinear 
case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2091 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 14:13:04 +00:00
giannozz abe6c16f6b More cleanup of the dipole/MAakovPayne stuff 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2090 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-05 08:25:46 +00:00
giannozz e0d3021cc5 Updated Makefile with better dependencies (AK) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 17:00:07 +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
giannozz f4f9c60bd0 Updated Makefile with better dependencies (AK) 
Dipole/Makov-Payne calculation: first major cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2087 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 16:57:37 +00:00
giannozz b001e60d82 Possible out-of-bound error in ncpp2upf (found by Axel Kohlmeyer) 
Updated Makefile with better dependencies (also by AK)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2086 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 16:55:41 +00:00
giannozz 6c43c453de Updates to the manual 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2085 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 13:37:41 +00:00
giannozz a5e875cfc9 GUI for chdens updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2084 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 09:07:07 +00:00
giannozz 2f5f029137 manual => users-guide 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2083 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 16:13:01 +00:00
giannozz 86ac72865f Examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2082 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 15:17:18 +00:00
giannozz 619c3af387 Documentation updated (not yet the GUI) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2081 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 15:17:04 +00:00
giannozz b0671a33aa Calculation of polarisation moved from chdens into postproc 
Warning message added. Input for chdens simplified


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2080 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 15:16:44 +00:00
giannozz 374fbc6896 Examples updated to reflect the new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2079 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-02 08:44:40 +00:00
cavazzon b03f1b7318 - printout of execution seconds every step removed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2078 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 15:39:08 +00:00
giannozz fe4408467d Example updated for new output format 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2077 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 15:22:14 +00:00
giannozz f8f2139d58 Examples updated to reflect new output 
CVS ----------------------------------------------------------------------


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2076 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 14:30:12 +00:00
giannozz 33a49b30d0 Examples updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2075 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 14:28:10 +00:00
giannozz 841121d7dc Example updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2074 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 12:59:11 +00:00
giannozz 9b5b8e7a11 Example updated to reflect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2073 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 12:53:49 +00:00
giannozz 3d6d69b067 Example updated to refelect new output 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2072 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 12:49:35 +00:00
giannozz 2a4498f65f uffa... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2071 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 12:27:00 +00:00
giannozz 9f0c950648 Ooops.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2070 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 10:34:37 +00:00
giannozz c6a63d7fb5 Return error -1, not 1, if a file is absent (for automatic checking) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2069 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:33:33 +00:00
giannozz 5975a418df Reduce number of (in-)significant figures 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2068 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:31:23 +00:00
giannozz 17c3a0ae3d q_points: unit iudyn was undefined on entry 
el-ph: reduced number of (in)significant figures printed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2067 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:23:50 +00:00
giannozz 87601ed664 Message on FFT check is less confuding and less difficult to parse 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2066 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:18:28 +00:00
giannozz 0b32238d84 More timing printout info filtered out when checking output. PLEASE STOP 
ADDING EVERY DAY A NEW TIMING PRINTOUT WITH A DIFFERENT FORMAT!!!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2065 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 09:06:35 +00:00
dalcorso 79d7c61f7c Bug fix: the logaritmic derivative in the fully relativistic case is 
working again. Major and minor components were exchanged but this
routine was not updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2064 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-01 06:56:52 +00:00
kkudin 1b31d5242e Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains, 
added a way to turn off the common thermostat on top of the massive Nose
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2063 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 18:56:53 +00:00
kkudin a7f18260f0 Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains, 
added a way to turn off the common thermostat on top of the massive Nose


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2062 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 18:55:58 +00:00
giannozz f380d259a0 Default value for max_second increased to 1d7, i.e. 115 days 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2061 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 16:33:08 +00:00
giannozz e92e541a47 Documentation update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2060 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 16:31:17 +00:00
giannozz 79ac8c44c7 Example for Raman updated (uses second-order response instead of 2n+1) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2059 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 16:26:04 +00:00
kkudin c648ecbea0 For more than 1 Nose (chain) thermostat per system added a common thermostat 
on top of all the other ones
 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2058 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-29 03:18:20 +00:00
giannozz 7abc7cdebb Minor changes to scripts used to check and save examples 
All examples updated again (sorry), this time with ifort 8
Only pwcond refuses to work with this particular compiler


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2057 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 17:26:51 +00:00
cavazzon c4101a5e7e - CP/FPMD clean-ups 
- CP: NEB is working again! (at least on the case of the example17)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2056 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 16:30:19 +00:00
giannozz 0becc186a9 diff => diff -wib (less garbage on output) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2055 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 15:48:03 +00:00
giannozz e6ae3738b0 Visualization of normal modes (sort of) for xcrysden added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2054 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 12:59:29 +00:00
cavazzon 1609c6165d - CP/FPMD more meaningful error message when the restart file is not found, 
or is not writable


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2053 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 10:43:27 +00:00
giannozz e9bf912bcf write cpu time in a form that can be easily parsed out 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2052 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-28 09:03:28 +00:00
cavazzon 59b4f60f8b - FPMD/CP variable "nbnd" and "nelec" are computed automatically if 
not specified in the input, like in PW
- FPMD/CP directory for restart file now could be specified with
  the input parameter "scradir" in the control namelist
- FPMD: NEB is working again!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2051 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 16:09:03 +00:00
giannozz 9aef5289b4 Skip more irrelevant lines (appearing in the output of cp and of neb) 
when comparing examples


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2050 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 09:27:14 +00:00
giannozz ef882c0ca0 examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2049 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 08:37:45 +00:00
giannozz 0d58af2191 write cpu times in such a way that they do no confuse check_example 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2048 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-27 08:30:32 +00:00
giannozz 0a7baedc0e *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2047 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-26 16:59:43 +00:00
giannozz 2176dd6a6f Examples updated - NOT ALL OF THEM HAVE BEEN VERIFIED 
Needed to try the daily test


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2046 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-26 16:58:28 +00:00