cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup
Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa
prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti
matrice-matrice su tutti gli psi invece che matrice-vettore su ogni
psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta
a naso e richiede ulteriori di prove, ma mi sembra che apporti dei
miglioramenti.
In TODO ho messo una lista di cose da fare.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@145 c92efa57-630b-4861-b058-cf58834340f0
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
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
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
localized orbitals. Hubbard_l=0,1,2,3 are now possible.
It has been tested that calculations done for Hubbard_l=2
are reproduced. More testing on non-d material needed.
SdG + Gabriele Balducci
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
giannozz