Commit Graph

11 Commits

Author SHA1 Message Date
giannozz 61652e343c Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a,
libcp.a respectively), used to load the executables. This removes
the need to specify all needed objects in many different makefiles.
Works with 95, ifort, xlf. Please let me know if there are problems
with more exotic or lousy compilers.

A few minor things fixed as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3428 c92efa57-630b-4861-b058-cf58834340f0
2006-10-03 19:26:15 +00:00
ceresoli fc69c968ad make.depend in NMR_new (by D. Ceresoli)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3414 c92efa57-630b-4861-b058-cf58834340f0
2006-09-22 13:38:25 +00:00
ceresoli 8fe7fec7af Added spline interpolation of the pseudopotentials. Disabled by default,
unless you add -DUSE_SPLINES to DFLAGS in your make.sys. Magnetic response
slightly improved by splines. By D. Ceresoli


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3394 c92efa57-630b-4861-b058-cf58834340f0
2006-09-15 09:06:15 +00:00
ceresoli c4f4591bf0 Makefile updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3371 c92efa57-630b-4861-b058-cf58834340f0
2006-09-11 10:10:38 +00:00
ceresoli b3ec34e0b0 Added possibility of plotting induced currents and induced magnetic
field in XCrysden format.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3268 c92efa57-630b-4861-b058-cf58834340f0
2006-07-11 14:22:22 +00:00
ceresoli bc84bca90c Makefile updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3266 c92efa57-630b-4861-b058-cf58834340f0
2006-07-11 11:52:31 +00:00
ceresoli 74bfb87a42 Parallelization fixed. Tested on a PC.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3233 c92efa57-630b-4861-b058-cf58834340f0
2006-06-30 12:49:21 +00:00
ceresoli 6aeddec670 Added variable tens_fmt.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3232 c92efa57-630b-4861-b058-cf58834340f0
2006-06-30 12:47:52 +00:00
ceresoli abca812ce9 Test g-tensor calculation: CN molecule (radical).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3216 c92efa57-630b-4861-b058-cf58834340f0
2006-06-28 12:54:31 +00:00
ceresoli d1bdba0632 Test NMR calculations: Si (fcc), Si 8-atoms cubic, SiC (fcc).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3215 c92efa57-630b-4861-b058-cf58834340f0
2006-06-28 12:53:46 +00:00
ceresoli 2f024b0597 This is the new version of the magnetic response code. It's been
ported to Espresso by D. Ceresoli, A. P. Seitsonen, U. Gerstman and
F. Mauri.
The code computes: magnetic susceptibility, NMR shielding tensors,
g-tensors, in molecules and solids.
Up to now, only the bare (valence) part is implemeted. Reconstruction
(GIPAW) will come soon.
To be tested in parallel.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3214 c92efa57-630b-4861-b058-cf58834340f0
2006-06-28 12:52:11 +00:00