9ad52f1d89
Some typos corrected in the printing of the different tensors
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add units to final results
Correct the sign of off-diagonal terms
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1129 c92efa57-630b-4861-b058-cf58834340f0
2004-08-19 14:13:38 +00:00
d1579c66ec
Removed references (not yet everywhere) to module basis for those variables already in module ions_base.
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C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
2004-06-12 13:44:18 +00:00
db23f632d6
the new punch routine, which writes on the .save file (instead of .pun),
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is now the default. Moreover, if the wf_collect flag (in the control namelist)
is true, it collects all wave functions and store them in the same file.
The phonon and postprocessing codes can handle this new .save file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@864 c92efa57-630b-4861-b058-cf58834340f0
2004-05-07 17:21:24 +00:00
18658b544f
Cleanup: zv moved to module "basis"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@809 c92efa57-630b-4861-b058-cf58834340f0
2004-04-21 17:14:38 +00:00
2b03df8527
move read_recon subroutine inside paw module for future use in nmr calculation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@797 c92efa57-630b-4861-b058-cf58834340f0
2004-04-14 11:59:52 +00:00
e277741dc8
First steps in USPP merge between CP and PW:
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PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 c92efa57-630b-4861-b058-cf58834340f0
2004-04-13 21:49:51 +00:00
079d0e4c60
wfc_label were initialize inside type definition which is not standard f90
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add a paw_wfc_init subroutine to do the job
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@792 c92efa57-630b-4861-b058-cf58834340f0
2004-04-08 15:00:29 +00:00
764ce7f663
References to brilz replaced everywhere by cell_base.
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There are still references to pwcom: please do not use pwcom in new code !!!
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
2004-04-02 10:30:15 +00:00
581e56d3ec
Two instances of the same variable in efg.f90 (found by Antonio Tilocca)
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Cleanup, doc, workaround for yet another ifc8 bug, no more #ifdef ZHEGVX
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@722 c92efa57-630b-4861-b058-cf58834340f0
2004-03-15 10:07:07 +00:00
9f32c91f8b
forget to multiply efg correction by kpoint weight
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@710 c92efa57-630b-4861-b058-cf58834340f0
2004-03-10 16:20:59 +00:00
ae0e365eac
Bugs in ewald_dipole in parallel
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Check efg in parallel
Bugs in call to mp_bcast when replaced poolbcast, one should check
that npool /= 1 (previously done in poolbcast
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@708 c92efa57-630b-4861-b058-cf58834340f0
2004-03-09 17:43:17 +00:00
cabbea8cda
cleaning and documentations added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@706 c92efa57-630b-4861-b058-cf58834340f0
2004-03-08 15:38:27 +00:00
64be6ef603
lots of cleaning, explicit variable in use modules
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bug solved in efg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@694 c92efa57-630b-4861-b058-cf58834340f0
2004-03-05 09:16:17 +00:00
7f7bc32c6a
Calculation of NMR parameters Cq and eta in efg
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some output formatting
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@689 c92efa57-630b-4861-b058-cf58834340f0
2004-03-01 16:55:18 +00:00
3f541d0d8e
Add electric field gradient calculation with PAW reconstruction
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move setv and symz to PW
MP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@672 c92efa57-630b-4861-b058-cf58834340f0
2004-02-25 15:20:28 +00:00
profeta