a2b5ab5e50
Minor partial cleanup. Many routines declared unused variables. Many others
...
could be cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 15:58:53 +00:00
f6e10ea61b
some changes in atomic code.
...
- compute_phius: if (verbosity=="high") some additional info is written.
- find_qi: improved solution search close to asintotes. It should be able
to find the lowest solutions even for large logarithmic derivatives.
- ld1_readin: 'US requires at least two energies per channel' is now a
rather visible WARNING rather than an error in order to allow to
play with single projectors (according to Bloechl it may be useful
to locate the position where to put the second projector).
- set_psi_in: normalization of scattering states changed in order to avoid
very large wfc when a node happens to be close to the matching radius.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4621 c92efa57-630b-4861-b058-cf58834340f0
2008-01-13 21:55:08 +00:00
a868a7d3a4
explicit declaration of variables in ld1inc in all routines.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4147 c92efa57-630b-4861-b058-cf58834340f0
2007-08-17 21:54:59 +00:00
6da8252f73
a radial_grid_type is introduced in Modules and used in atomic-related part
...
many changes but results are identical before and after.
sdg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4127 c92efa57-630b-4861-b058-cf58834340f0
2007-08-12 00:08:53 +00:00
d0161dea69
Small change: unit 6 substituted with the global variable stdout.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3982 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 07:38:38 +00:00
b5fb38bf7e
Clean-up.
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3950 c92efa57-630b-4861-b058-cf58834340f0
2007-05-22 13:36:47 +00:00
f352671639
Clean up of the atomic code. Improved separation of pseudopotential
...
generation and test.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 11:01:56 +00:00
f8d436faf1
Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes
...
(same calling sequence, calculates jl(qr))
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3286 c92efa57-630b-4861-b058-cf58834340f0
2006-07-26 13:15:01 +00:00
f533b052d5
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
2005-08-28 14:09:42 +00:00
69c501c5f2
more end --> end subroutine [Gerardo]
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
2005-05-12 15:19:08 +00:00
b7d3d29b11
Added missing copyright notice
...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1733 c92efa57-630b-4861-b058-cf58834340f0
2005-03-21 14:33:57 +00:00
29aaac751d
Cleanup of the atomic code by Pascal Thibaudeau - mostly cosmetic
...
but some calls to lapack could lead to problems for some compilers
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1504 c92efa57-630b-4861-b058-cf58834340f0
2004-12-10 15:33:00 +00:00
d073595767
Further cleanup of bessel functions. sph_besr moved from atomic to flib.
...
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1453 c92efa57-630b-4861-b058-cf58834340f0
2004-11-17 13:35:03 +00:00
b0e3b6aad8
- indentation, spelling
...
- Troullier-Martins implementation (incomplete and untested)
- examples updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1049 c92efa57-630b-4861-b058-cf58834340f0
2004-07-06 17:21:27 +00:00
0c5845465a
PP generation code added in atomic/ - still some cleanup to do
...
Please do not work any longer on the old branches!!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 15:33:08 +00:00
dalcorso