giannozz
2a4498f65f
uffa...
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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..
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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)
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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
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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
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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
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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
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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
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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,
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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,
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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
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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
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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)
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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
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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
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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
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- 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)
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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
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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,
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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
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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
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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)
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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
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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
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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 ***
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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
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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
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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
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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
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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)
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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
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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]
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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
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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
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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
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(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.
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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
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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.
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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.
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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.
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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
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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
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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.
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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
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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'
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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
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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
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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).
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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
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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.
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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