kkudin
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a21dd7679e
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Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG)
Kostya
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2945 c92efa57-630b-4861-b058-cf58834340f0
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2006-03-23 04:02:58 +00:00 |
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umari
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c3c075a219
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New scheme for
US+conjugate gradient: better preconditioning
ensemble dft : better algorithm
new file inner_loop.f90
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2670 c92efa57-630b-4861-b058-cf58834340f0
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2005-12-29 17:23:17 +00:00 |
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umari
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141137c251
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Just added some comments
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2368 c92efa57-630b-4861-b058-cf58834340f0
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2005-10-25 21:41:44 +00:00 |
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umari
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300d6f536c
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Fixed C.G., ENSEMBLE-DFT, ELECTRIC FIELD
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2340 c92efa57-630b-4861-b058-cf58834340f0
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2005-10-21 19:40:15 +00:00 |
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giannozz
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f533b052d5
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dbl => DP (defined as previously dbl was)
syntax for declarations: real(DP), without "kind="
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
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2005-08-28 14:09:42 +00:00 |
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umari
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104c9e5fdd
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parameters for conjugated gradient are correctly set
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1902 c92efa57-630b-4861-b058-cf58834340f0
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2005-05-24 22:13:35 +00:00 |
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ballabio
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fcc1f4d437
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end module --> end module name [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1875 c92efa57-630b-4861-b058-cf58834340f0
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2005-05-18 14:24:56 +00:00 |
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ballabio
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cc9d7d7b52
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end subroutine --> end subroutine name [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1871 c92efa57-630b-4861-b058-cf58834340f0
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2005-05-18 08:49:38 +00:00 |
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sbraccia
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a00aac0e25
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header containing the GPL license added where missing and made omogeneous.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1865 c92efa57-630b-4861-b058-cf58834340f0
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2005-05-16 19:19:04 +00:00 |
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cavazzon
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878a9ebece
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- more cpv/fpmd merging
- FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the
input
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
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2005-03-02 10:03:55 +00:00 |
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cavazzon
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2047ff6986
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- more CP90/FPMD merging
- fix in the FPMD xc functionals wrapper
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1575 c92efa57-630b-4861-b058-cf58834340f0
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2005-01-26 10:15:04 +00:00 |
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cavazzon
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56322ee7d7
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- added ensemble dft
- added ensemble dft / conjugate gradient / electric field
from Paolo Umari / Marzari code
- NOT YET TESTED!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1524 c92efa57-630b-4861-b058-cf58834340f0
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2004-12-21 15:48:19 +00:00 |