An US term in the calculation of deltaV * psi_v needed in
elphon.f90 was missing. This was giving wrong number in version
1.2.0, while US case was not implemented in previous versions.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@275 c92efa57-630b-4861-b058-cf58834340f0
symmetries are always applied in non-scf calculations
(with the exception of Berry-phase calculation):
use nosym=.true. to prevent generation of additional points
Example for STM added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@274 c92efa57-630b-4861-b058-cf58834340f0
PRIVATE keyword added to all FPMD source files,
variables that have to be known outside the module
are explicitly declared as PUBLIC
CPV:
now CP uses the same input parser as FPMD
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@267 c92efa57-630b-4861-b058-cf58834340f0
The unit cell can be given using crystallographic parameters a, b, c,
(all in A), cosab cosac, cosbc . Misc. cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@263 c92efa57-630b-4861-b058-cf58834340f0
This sub. share the input parsers (read_namelist and read_cards)
with FPMD. Soon it will be possible to initialize and call all
CP subroutines within FPMD, and viceversa.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@259 c92efa57-630b-4861-b058-cf58834340f0
io_base: strings with the name of the data sections added to the
restart file, this will allow R/W of data sections in any order
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@257 c92efa57-630b-4861-b058-cf58834340f0
new hpsort that should solve the problems with the unique
g vectors ordering, d1, d2, d3 eliminated from ggens of all
the codes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@253 c92efa57-630b-4861-b058-cf58834340f0
Added the possibility to subtract the dipole field
for slab or molecule calculation.
(See PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@252 c92efa57-630b-4861-b058-cf58834340f0
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell
new common module ions_base with ionic basic variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
Band extraction moved out of PP/pp.x, into PP/bands.x
Band plotting program (PP/plotband.f90) added
Misc corrections
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@244 c92efa57-630b-4861-b058-cf58834340f0
intel compiler bug workaround: it seems that the intel compiler
does not set the save attribute to the module variables unless
there is an explicit initialization, this only for module not directly
accessible to the main (if they are not in the same directory).
The workaround is to set an initial value for all variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@243 c92efa57-630b-4861-b058-cf58834340f0
DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or
whatever it is called now: any Alpha Linux around?)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@232 c92efa57-630b-4861-b058-cf58834340f0
in fft_scalar.f90 there wasn't all proper #ifdef
bc_c_phase.f900 : when continuing a string on a new line an "&"
character should be added on the new line too!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@230 c92efa57-630b-4861-b058-cf58834340f0
giannozz