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2061 Commits

Author SHA1 Message Date
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
giannozz cd59b29fd6 DOc update 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2045 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-26 16:53:13 +00:00
giannozz 31a29f201e Documentation (but not yet the GUI) updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2044 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-25 16:04:26 +00:00
giannozz 0144a6fb21 Cleanup: dipole calculation extracted from chdens and put into a 
separate file. Note that :
- both executables are still untested
- no example is available for dipole calculation
- more cleanup is coming, at the end of which the GUI will have to be updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2043 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-25 16:03:47 +00:00
cavazzon f54d453300 - intrinsic functions cmplx and sum were declared as complex(kind=dp) 
and PGI complains (and doesn't compile) about that


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2042 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-25 13:43:29 +00:00
cavazzon 8803543c2b - variable iudyn was associated (with use) and declared in the 
same subroutine


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2041 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-25 13:08:49 +00:00
ballabio 05881fc887 eliminated include file [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2040 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-21 13:24:30 +00:00
giannozz 0a6cf4552d Updated documentation for simplified interatomic force constants calculation 
A file containing information on the q-point grid is written by ph.x
and read by q2r.x, thus making the process less clumsy
The phonon code does not restart automatically any longer unless instructed
to do so by setting input variable "recover"
Misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2039 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-20 14:57:21 +00:00
giannozz e4d572bfeb Example for phonon dispersion calculation updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2038 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-20 14:23:33 +00:00
cavazzon 9d40d074ce - now cp.x and fpmd.x are compiled using the same PROGRAM file 
(cprstart.f90). The new subroutine get_program sets the
  strings program_name ( CP90 for cp.x and FPMD for fpmd.x ),
  to distinguish the call tree
- change required by NEB


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2037 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-20 14:16:21 +00:00
sbraccia 0351e4f492 Pseudopotential converter updated for metagga. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2036 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-19 15:09:53 +00:00
giannozz f6714b0757 Elf + Ultrasoft: avoid error with negative charge 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2035 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-19 12:43:31 +00:00
sbraccia dd9d990a78 NEB in CP: stdout was not reconnected to unit 6. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2034 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-19 02:58:23 +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 d92755e936 Greneral cleanup. NEB works again also with the CP code. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2032 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-18 01:16:41 +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
kkudin b7e50f2aac added conversion between THz and cm^{-1} for those who are THz challenged 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2030 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 20:57:43 +00:00
sbraccia a066a10dc8 Fixed dependencies from metagga. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2029 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 13:21:32 +00:00
kkudin 89588c4924 Slightly change how the string is reparameterized. example26 still needs 
good verification ...
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2028 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 06:52:02 +00:00
kkudin ca330e387b added description of electron_dynamics='cg' 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2027 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 02:12:40 +00:00
kkudin d51341fefb Set electronic kinetic energy for CG to 0 
Convert electron_dynamics='cg' to tcg=.true. in CP code
In principle, input variable 'tcg' should be removed at some point
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2026 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 01:52:50 +00:00
kkudin d4882f80ff Fixed a bug that prevented CG from working with ionic dynamics 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2025 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 01:09:07 +00:00
sbraccia 25be624969 Example for meta-gga (contributed by Xiaofei Wang). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2024 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-14 21:58:33 +00:00
sbraccia 5088fea7c2 The flag that identifies meta-gga XC is now TPSS (to avoid conflicts 
with other possible implementations of meta-gga).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2023 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-14 20:01:29 +00:00
sbraccia 65c98fa35b Fixed a bug in NEB that appeared after removing PBCs. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2022 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-14 18:12:22 +00:00