58e011d62d
end --> end program [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1870 c92efa57-630b-4861-b058-cf58834340f0
2005-05-17 17:20:29 +00:00
315a100b4b
more end --> end function [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1869 c92efa57-630b-4861-b058-cf58834340f0
2005-05-17 17:07:57 +00:00
348adb1cc1
end --> end function [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1868 c92efa57-630b-4861-b058-cf58834340f0
2005-05-17 16:46:38 +00:00
b22b9cdedf
oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1867 c92efa57-630b-4861-b058-cf58834340f0
2005-05-16 23:57:02 +00:00
06a69cb956
constraints_module: for constraints on planar angles the target (optional) is the angle (in degrees).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1866 c92efa57-630b-4861-b058-cf58834340f0
2005-05-16 23:55:37 +00:00
a00aac0e25
header containing the GPL license added where missing and made omogeneous.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1865 c92efa57-630b-4861-b058-cf58834340f0
2005-05-16 19:19:04 +00:00
7e7dd4b365
Fixed some bugs in the implementation of velocities from input.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1864 c92efa57-630b-4861-b058-cf58834340f0
2005-05-16 19:00:07 +00:00
8949481005
ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1863 c92efa57-630b-4861-b058-cf58834340f0
2005-05-16 15:56:07 +00:00
2792c24779
Doc updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1862 c92efa57-630b-4861-b058-cf58834340f0
2005-05-15 17:21:42 +00:00
d9e1907555
ion_velocities from input implemented for cp code. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1861 c92efa57-630b-4861-b058-cf58834340f0
2005-05-15 17:09:31 +00:00
dfcae1fa52
last end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1860 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:32:15 +00:00
69c501c5f2
more end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:19:08 +00:00
8604e671af
end --> end subroutine [Gerardo]
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1858 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 13:23:41 +00:00
1abbac377f
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1857 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 12:53:37 +00:00
520fd3bb25
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1856 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 12:34:58 +00:00
f16aa6f635
Small patch from Axel: try to guess the wavefunction label
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1855 c92efa57-630b-4861-b058-cf58834340f0
2005-05-11 15:30:16 +00:00
1512b88c03
Introduced a check: gamma_only and noncolin not implemented yet.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1854 c92efa57-630b-4861-b058-cf58834340f0
2005-05-11 15:28:23 +00:00
ae4564c717
- reorganization of library checks (more to come)
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- removed warnings that could intimidate little girls
[Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1853 c92efa57-630b-4861-b058-cf58834340f0
2005-05-10 16:55:02 +00:00
a99e6d677a
- minor bug fix, printing occupation numbers when using pools
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1852 c92efa57-630b-4861-b058-cf58834340f0
2005-05-10 09:46:49 +00:00
06b27d95f6
- ylmr2 (from flib) nown used to compute spherical harmonics in FPMD and
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qqberry too.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1851 c92efa57-630b-4861-b058-cf58834340f0
2005-05-08 21:10:20 +00:00
86336374f8
Fixed a small bug in the constrints on planar angles.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1850 c92efa57-630b-4861-b058-cf58834340f0
2005-05-08 18:24:31 +00:00
66ebd12595
oops: some other bug fixed in the constraints_module. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1849 c92efa57-630b-4861-b058-cf58834340f0
2005-05-04 19:16:51 +00:00
e110438242
Small change in the documentation and output of the atomic code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1848 c92efa57-630b-4861-b058-cf58834340f0
2005-05-04 14:24:24 +00:00
985a4ee612
Fixed some bugs for the constraint on fixed coordination. Doc updated.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1847 c92efa57-630b-4861-b058-cf58834340f0
2005-05-04 14:12:06 +00:00
de4829b85a
Fixed some bugs in the constrained dynamics. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1846 c92efa57-630b-4861-b058-cf58834340f0
2005-05-03 22:53:55 +00:00
126086cdc9
Added the possibility of enforcing constraints on the ionic coordination (still exeperimental).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1845 c92efa57-630b-4861-b058-cf58834340f0
2005-05-02 23:14:06 +00:00
8b29e50ca9
Documentation of the cp code updated and, hopefully, improved.
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Default values explicitly declared. Unimplemented features removed.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1844 c92efa57-630b-4861-b058-cf58834340f0
2005-05-02 16:13:48 +00:00
54b83781e9
- clean-ups, removed old FPMD constraints, and old FPMD formf
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1843 c92efa57-630b-4861-b058-cf58834340f0
2005-05-01 20:53:24 +00:00
868a421d64
New SHAKE module implemented also in FPMD. The three codes (PW,CP,FPMD) now use the same
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algorithms for constrained dynamics. C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1842 c92efa57-630b-4861-b058-cf58834340f0
2005-04-30 20:41:48 +00:00
fb9ddff693
oops, a file was missing in the yesterday's commit.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1841 c92efa57-630b-4861-b058-cf58834340f0
2005-04-29 20:10:26 +00:00
be4735261a
- added gga
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1840 c92efa57-630b-4861-b058-cf58834340f0
2005-04-29 16:26:29 +00:00
abf58ebaa2
Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1839 c92efa57-630b-4861-b058-cf58834340f0
2005-04-29 01:12:08 +00:00
985d9ad123
Doc updated. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1838 c92efa57-630b-4861-b058-cf58834340f0
2005-04-28 23:44:39 +00:00
d3ee389928
Added the possibility of performing constrained dynamics in the cp code. Constraints on planar angles are implemented in
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both pwscf and cp. Both the constraints can be set in the input, with the option of specifying the target.
The electronic step of the cp dynamics has been moved from cpr.f90 to the new subroutine move_electrons.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1837 c92efa57-630b-4861-b058-cf58834340f0
2005-04-28 23:30:51 +00:00
f98847f085
- subroutines formfn, compute_rhops have been made code independent and used
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by both CP and FPMD
- Now FPMD and CP use the same random wave functions initialization,
which is also independent from the number of processors,
very useful for debugging.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1836 c92efa57-630b-4861-b058-cf58834340f0
2005-04-28 15:27:41 +00:00
33156ffb70
Removed unnecessary dependencies and fixed a bug spotted by Axel Kohlmeyer.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1835 c92efa57-630b-4861-b058-cf58834340f0
2005-04-27 21:56:55 +00:00
17ab30a094
Added the possibility of using mass weighted coordinates. Other minor fixes.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1834 c92efa57-630b-4861-b058-cf58834340f0
2005-04-27 21:48:39 +00:00
1b7e9d7756
The module containing the variables and the methods for shake is now fully
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independent from the other modules (except than kinds, constants, io_global).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1833 c92efa57-630b-4861-b058-cf58834340f0
2005-04-26 12:58:49 +00:00
3b309d840d
Cleanup of the module containing the routines for constrained dynamics (shake).
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Now it is PW independent. Constraints on planar and dihedral angles to be implemented.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1832 c92efa57-630b-4861-b058-cf58834340f0
2005-04-25 23:58:26 +00:00
e0f5a55ae7
Cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1831 c92efa57-630b-4861-b058-cf58834340f0
2005-04-25 23:54:23 +00:00
6de8ce365f
Cleanup. C.S.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1830 c92efa57-630b-4861-b058-cf58834340f0
2005-04-25 18:18:21 +00:00
193516156e
- clean-ups, comments and merging
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1829 c92efa57-630b-4861-b058-cf58834340f0
2005-04-22 15:23:19 +00:00
e1412a35e0
Array rhoc was not allocated but appears in the list of arguments of vofrho.
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Dummy allocation added.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1828 c92efa57-630b-4861-b058-cf58834340f0
2005-04-21 21:55:46 +00:00
293aceaa5f
uffa...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1827 c92efa57-630b-4861-b058-cf58834340f0
2005-04-21 14:58:35 +00:00
b367305c1c
oops
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1826 c92efa57-630b-4861-b058-cf58834340f0
2005-04-21 14:38:11 +00:00
7de4ac5c64
More minor changes to restart, cpu time printout
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1825 c92efa57-630b-4861-b058-cf58834340f0
2005-04-21 14:37:21 +00:00
d14d877a48
Less buggy Raman restart - not yet final
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1824 c92efa57-630b-4861-b058-cf58834340f0
2005-04-21 12:41:18 +00:00
3093b314e1
BFGS: the initial step is reduced when the forces are smaller than a given threshold.
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The linear scaling algorithm has been removed (never used and bad performance) allowing for
a considerable clean up of the module.
A new Pulay mixing has been added on top of the BFGS scheme which improves (sometimes considerably)
the performace of the relaxation (similar to the GDIIS). It is activated by setting bfgs_ndim (default is 1
which corresponds to no Pulay mixing). The algorithm has to be tested against difficoult problems.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1823 c92efa57-630b-4861-b058-cf58834340f0
2005-04-20 23:43:15 +00:00
0053815f14
Fixed a bug in the temperature rescaling (highlighted by Tone).
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1822 c92efa57-630b-4861-b058-cf58834340f0
2005-04-20 18:46:24 +00:00
9dc94c8315
oops 2...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1821 c92efa57-630b-4861-b058-cf58834340f0
2005-04-20 17:31:14 +00:00
ballabio