1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
in the descriptor are used instead
Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
images in a cluster calculation. Still to be tested in parallel, it
has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
to be ok. In the few cases considere there is no significant increase
of workload with respect to the periodic calculation.
plot_io.f90 moved from PP to flib because it may be needed
in PW/martyna_tuckeman.f90 for debugging and in this way circular
references are avoided. It only USE low-level modules like io_global,
kinds, and constants so it should be ok.
Module ws_base.f90 added in Modules. It deals with basic operations
associated to Wigner-Seitz cell. The implementation should be general;
it has been tested for SC and FCC only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
to prevente sefgfault in dos calculation + paw with intel 10 compiler.
The other changes weren't really supposed to happen, they are aestetics
changes which I'm partially reverting now.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4967 c92efa57-630b-4861-b058-cf58834340f0
for a bug, before I realized that there were two copies of "gamma_only",
I wasted two more hours to iuse a single value of "gamma_only" (the one
oin control_flags).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
reduce the memory usage to the very minimum. Implemented a more efficient scheme
to find all the points in each small box. The charge is rescaled to the correct
number of electrons unless the relative error is larger that 0.01% (in this case
an error message is issued suggesting to increase ecutrho). Added a sort of
Fourier filter to remove the features in the chrage density that are not
compatible with the chosen cut-off (this is used only with the small booxes).
Addded an aternative estimate of the total energy based on the
Harris-Weinert-Foulkes functional. The difference between the Kohn-Sham energy
and the HWF one provides an alternative estimate for the level of
self-consistency.
Added a few more clocks to monitor the efficiency of the small-boxes and the
time spent to calculate the Hatree potential and the Exchange-Correlation
potential (the latter can be pretty high).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3437 c92efa57-630b-4861-b058-cf58834340f0
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.
It should be the main place where definitions for and calculation of xc
functionals are centralized.
In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 c92efa57-630b-4861-b058-cf58834340f0
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****
Stefano and Antonio
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
field has been changed.
- Density mixing is now available.
- Explicit mixing of the dipole moment in potential mixing has
been removed (in my opinion it was spurious).
If anybody experiences bad convergence with the present scheme
please let me know. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@908 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 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
giannozz