47eb752a5b
Documentation for cpvib.x [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2513 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 21:19:17 +00:00
cf3931813d
A new code (cpvib.x) for calculating normal modes, Born charge tensors
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and infrared cross-section for isolated molecules/cluster in vacuum.
It uses the CP as an underlying DFT engine, and a the frozen-phonon
approach for calculating the energy Hessian. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2512 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 21:17:29 +00:00
06380219a4
credits updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2511 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 16:55:07 +00:00
b97c9b3fd2
Calculation of the frequency dependent atomic polarizability and van der Waals
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C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the
kinetic energy functional is implemented in atomic code.
A directory with some examples is added in atomic_doc
Contributed by Huy-Viet Nguyen (SISSA).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
2005-11-24 16:11:56 +00:00
8a209f27c9
Make NH thermostat initialization more consistent when the NH thermostat is NOT used
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Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2509 c92efa57-630b-4861-b058-cf58834340f0
2005-11-23 22:40:32 +00:00
14c217520b
variable changed from intent(out) to intent(inout)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2508 c92efa57-630b-4861-b058-cf58834340f0
2005-11-23 16:30:23 +00:00
45949ffabb
change variable ht type in subroutine from_scratch_fpmd to intend(INOUT). [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2507 c92efa57-630b-4861-b058-cf58834340f0
2005-11-23 16:14:18 +00:00
4c65459fa4
upper and lower temperature bounds for velocity rescaling were not properly
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defined. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2506 c92efa57-630b-4861-b058-cf58834340f0
2005-11-23 16:10:58 +00:00
50b072a3cc
Unused file removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2505 c92efa57-630b-4861-b058-cf58834340f0
2005-11-23 13:36:43 +00:00
0302c5ff0d
bug fix, wave finction velocity was not set to zero when 'tzeroe' flag is on.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2504 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 16:41:18 +00:00
8be866773c
alfa_core was not initialized
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2503 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 13:33:41 +00:00
387957b7ab
"na" was declared twice
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2502 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 08:09:06 +00:00
30230d4636
vtxc, etxc variables are intent(inout)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2501 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 08:07:25 +00:00
4834884e77
uninitialised variable nrules replaced by n_rules
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: ----------------------------------------------------------------------
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2500 c92efa57-630b-4861-b058-cf58834340f0
2005-11-22 08:05:17 +00:00
3c4de1ea01
Subroutine poles uses now the minimum-image convention when calculating
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the dipole moment. That way one don't have to worry about placing the
molecule/cluster in the center of the cell. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2499 c92efa57-630b-4861-b058-cf58834340f0
2005-11-21 23:41:29 +00:00
039537519a
First batch of alpha compilation problems
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2497 c92efa57-630b-4861-b058-cf58834340f0
2005-11-21 17:30:07 +00:00
d9d3bed97a
Modified subroutine 'poles' to calculate also the ionic contribution to the
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dipole moment + cleanup. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2496 c92efa57-630b-4861-b058-cf58834340f0
2005-11-20 21:44:02 +00:00
a769468c41
Adding conversion for dipole moment from AU to Debye. [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2495 c92efa57-630b-4861-b058-cf58834340f0
2005-11-20 21:17:49 +00:00
8d81f41419
Comments were translated from Italian to English. [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2494 c92efa57-630b-4861-b058-cf58834340f0
2005-11-19 21:29:30 +00:00
7cf9d4e1d2
Final (?) release script
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2493 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 16:25:03 +00:00
663e53736a
Added search path for modules in directory CPV. [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2492 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 16:18:44 +00:00
28e440347b
No reason to keep vofrho_wf (no longer used)
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Subroutine "poles" (also not used) kept for now - might be useful later
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2491 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 14:28:45 +00:00
7fb0f488da
Bug fix for spin-polarized case (Andrea Ferretti)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2490 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 14:02:25 +00:00
fa96440cb1
updating the Makefile: the LaTeX-->HTML process was not perfect: the pwscf image was missing, and latex2html makes several annoying "mathend000#" markers in the html text. Using "sed" to get rid of these.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2489 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 07:59:36 +00:00
4fc200673f
updating a bit the info
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2488 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 07:14:52 +00:00
4d97495037
the fe_step() dimension (for metadynamics) has not been linked
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with the auxil-variable n_fe_step
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2487 c92efa57-630b-4861-b058-cf58834340f0
2005-11-18 07:00:40 +00:00
a71b4fa751
Yet another small fix to the packaging script
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2486 c92efa57-630b-4861-b058-cf58834340f0
2005-11-17 08:46:35 +00:00
505924c7a8
Final small changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2485 c92efa57-630b-4861-b058-cf58834340f0
2005-11-17 08:27:33 +00:00
88999eda73
Updating the interface of subroutine 'poles' to return also the dipole vector. [silviu]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2484 c92efa57-630b-4861-b058-cf58834340f0
2005-11-16 23:08:58 +00:00
e346b4ef3b
The names of two symmetry operations were wrong. (Contributed by R. Mazzarello)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2483 c92efa57-630b-4861-b058-cf58834340f0
2005-11-15 16:52:08 +00:00
55d554cb86
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2482 c92efa57-630b-4861-b058-cf58834340f0
2005-11-15 08:56:21 +00:00
0be390c795
adding guib's scale widget
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2481 c92efa57-630b-4861-b058-cf58834340f0
2005-11-15 08:55:55 +00:00
8427ac879d
improving some validators
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2480 c92efa57-630b-4861-b058-cf58834340f0
2005-11-15 08:55:30 +00:00
caabe8c403
updating CONSTRAINS card
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2479 c92efa57-630b-4861-b058-cf58834340f0
2005-11-15 08:42:11 +00:00
7ec523e519
More tweaking of the packaging script
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2478 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 16:49:10 +00:00
d881851a40
Example 28 was what was intended to
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2477 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 15:55:05 +00:00
643cf3865d
g95 doesn't like format "L"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2476 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 15:41:04 +00:00
bffa4e88f6
Missing file added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2475 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 15:39:13 +00:00
1320546f9a
Yet anoher bad call to sgama
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2474 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 11:22:06 +00:00
3df20a008c
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2473 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 09:37:10 +00:00
52cbe2ca14
Comment
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2472 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 08:50:52 +00:00
058dd72d74
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2471 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 08:50:12 +00:00
00410fefe5
Initialize t_rev to zero, just in case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2470 c92efa57-630b-4861-b058-cf58834340f0
2005-11-14 08:48:45 +00:00
235822991c
Breaking long code lines to shorter ones (i.e. adding '&'),
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g95 doesn't like very long lines. [silviu]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2469 c92efa57-630b-4861-b058-cf58834340f0
2005-11-13 22:17:23 +00:00
17523e727b
Example 28 updated (again) - please check
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2468 c92efa57-630b-4861-b058-cf58834340f0
2005-11-12 09:21:02 +00:00
ffffbf0809
Example 23 updated (again) - please check
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2467 c92efa57-630b-4861-b058-cf58834340f0
2005-11-12 09:18:52 +00:00
fde7f937c4
example 18 updated (again) - please check
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2466 c92efa57-630b-4861-b058-cf58834340f0
2005-11-12 09:17:15 +00:00
82ce6f09fc
Added flag to stop calculation if (in cp.x)
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ensemble DFT and NOT conjugate gradient
berry phase electric field and nspin==2
conjugate gradient and nspin==2
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2465 c92efa57-630b-4861-b058-cf58834340f0
2005-11-11 17:31:43 +00:00
6e1e73dd27
Yet another modification to the history subdir (provided by Yonas Abraham). It does not
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affect the otuput unless the code is compiled with -D__VERBOSE_SEAVE.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2464 c92efa57-630b-4861-b058-cf58834340f0
2005-11-11 16:25:53 +00:00
1e5f5a5002
References updated, some cleanup of unused routines
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2463 c92efa57-630b-4861-b058-cf58834340f0
2005-11-11 16:11:22 +00:00
silviu