cella unitaria in chdens (utile solo per molecole isolate).
Introdotta la possibilita' di aggiungere un potenziale a forma di dente
di sega al potenziale degli ioni per simulare un campo elettrico
finito. (by J. Tobik)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@141 c92efa57-630b-4861-b058-cf58834340f0
last fixatom atoms (with the same input procedure as the bfgs
minimization).
- LDA+U part has been modified in order run also in the not
spin-polarized case (some testing still neeeded).
- Davidson diagonalization returns best estimate for
eigenvalues and eigenvectors also in the case that not all
roots have converged. This is more consistent and should
somehow alleviate the problem of WARNING messages in scf and
band structure run.
- Number of beta function in pseudopotentials increased to 8.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@130 c92efa57-630b-4861-b058-cf58834340f0
using, when available, fast system library (like mass)
- new module stick_base, that will contain common subroutines
to compute stick distributions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@124 c92efa57-630b-4861-b058-cf58834340f0
- Startup subroutines of all codes now calls
mp_start and mp_env mp module subroutines instead of
mpi_... directly. This is a first step in the direction
of hiding the communications within a few basic modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@120 c92efa57-630b-4861-b058-cf58834340f0
Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp
lapack_mkl.f added, __MKL removed
Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido)
electrons, punch_band, plot_bands: use the same format
for reading and writing eigenvalues
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@119 c92efa57-630b-4861-b058-cf58834340f0
(it was written in #state/ryd vs eV) .
PP/projwave.f90: pwojwfc.x writes on standard output projections
on atomic states in a "human-readable" format, it writes
atomic-projected dos on files with self-explanatory names
( such as 'prefix'.pdos_atm#1(Ni)_wfc#2(d) in example8 ).
A variable io_choice= {'standard' | 'files' | 'both'} in
the namelist specifies where output is written.
example8: generation of pdos added to the example.
example1-9: modified so that 'cd results' statement is
executed before 'rm -f $TMP_DIR' one ... Otherwise defining
the current directory as TMP_DIR would result in removal of
all files in the example directory.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@111 c92efa57-630b-4861-b058-cf58834340f0
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
we still have some fixed format source file around.
- Make.cp.aix now replaced by Make.ibm (common to all codes)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@103 c92efa57-630b-4861-b058-cf58834340f0
write(6,'('' so un corno '')') => write(6,'(" so un corno ")')
underscore characters must be prodected in manual.tex file if they should
not be interpreted
__FFTW => \_\_FFTW and similia
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@100 c92efa57-630b-4861-b058-cf58834340f0
Symmetrization of occupation matrix ns needed for LDA+U
calculations used incorrectly d2 matrices instead of their
transponse. Similar error corrected also in PP/projwave.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@97 c92efa57-630b-4861-b058-cf58834340f0
dalcorso