6e6630adbe
- reduce replaced by mp_sum
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- sub. reduce, removed from para!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4826 c92efa57-630b-4861-b058-cf58834340f0
2008-04-20 21:23:37 +00:00
aae083bf9e
constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4360 c92efa57-630b-4861-b058-cf58834340f0
2007-10-23 14:51:28 +00:00
cf2b5cd44a
memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat).
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reproduce correctly results in examples 13,22,24,35.
SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4306 c92efa57-630b-4861-b058-cf58834340f0
2007-10-04 07:44:17 +00:00
a5ccdc4da7
Added an option to constrain the angle of the total magnetization
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with the z axis (A. Smogunov).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4117 c92efa57-630b-4861-b058-cf58834340f0
2007-08-10 11:06:18 +00:00
e5c63b6f9e
Missing licence added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3401 c92efa57-630b-4861-b058-cf58834340f0
2006-09-20 10:30:36 +00:00
d573219d6e
bugs fixed for constrained magnetization in noncollinear case: mcons runs
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over the atomic types, not over the atoms. Modifications at line 44 in
add_bfield and at lines 72 and 74 in report_mag.
Adriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3361 c92efa57-630b-4861-b058-cf58834340f0
2006-09-06 11:10:47 +00:00
f533b052d5
dbl => DP (defined as previously dbl was)
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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
2005-08-28 14:09:42 +00:00
14dc2e73e7
Constrained_magnetization='total' now works also with charge mixing.
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Example updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1899 c92efa57-630b-4861-b058-cf58834340f0
2005-05-24 14:11:17 +00:00
5e8b31a464
Added a check to avoid division by zero.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1894 c92efa57-630b-4861-b058-cf58834340f0
2005-05-24 08:29:59 +00:00
ab58f20a1b
Bug fix: The recently modified constraint on the atomic direction of
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the magnetization was wrong.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1892 c92efa57-630b-4861-b058-cf58834340f0
2005-05-23 15:42:21 +00:00
bed96df6fe
Some problems in previous commit corrected.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1767 c92efa57-630b-4861-b058-cf58834340f0
2005-03-29 10:56:58 +00:00
6b91568ab1
V_of_rho and v_of_rho_nc merged.
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Constraints on the magnetization moved to the routine add_bfield.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
2005-03-29 09:05:42 +00:00
cavazzon