51ad80da37
mp_global replaced with more apropriate modules in Modules/
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Corrections by Axel to last commit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10534 c92efa57-630b-4861-b058-cf58834340f0
2013-10-13 13:36:46 +00:00
79c73ab2ee
Moe occurrences of "index" as variable. Please verify if everything is
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still working as expected
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10369 c92efa57-630b-4861-b058-cf58834340f0
2013-07-08 17:26:55 +00:00
a0f3a87a8b
stupid bug in the last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9371 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 12:53:07 +00:00
2cd433200f
Modified compute_dipole.f90 to return the diagonal elements of the quadrupole, instead of the trace.
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Modified makov_payne.f90 accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9370 c92efa57-630b-4861-b058-cf58834340f0
2012-08-24 11:43:54 +00:00
bbbcab0790
small temporary commit on an environ related part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9256 c92efa57-630b-4861-b058-cf58834340f0
2012-08-06 08:00:52 +00:00
9d2fbbbdef
Small correction due to real-space parallelization. The loop over real-space grid-points is run only up to the effective number of grid-points in each proc.
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Mostly for a sake of clarity of the code, results of Makov-Payne correction should not change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9040 c92efa57-630b-4861-b058-cf58834340f0
2012-05-28 14:31:03 +00:00
e37c006451
Minor changes in Environ related lines: a few more ENVIRON keywords added to the input,
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corrected a typo in compute_dipole.f90, updated band parallelization in fd_gradient.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8893 c92efa57-630b-4861-b058-cf58834340f0
2012-04-16 13:24:39 +00:00
0c7197e26a
Moved compute_e_dipole from PW/src/makov_payne.f90 to Modules. The subroutine computes total charge,
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dipole moment and quadrupole moment of a charge distribution on the dense real-space grid.
The subroutine has been modified to accept any kind of density as input. PW/src/makov_payne.f90 modified accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8701 c92efa57-630b-4861-b058-cf58834340f0
2012-02-21 16:33:59 +00:00
giannozz