and Jeff Neaton. NOTE: while waiting for better ideas, the LSDA vdW stress with
balanced spin is activated by a precompilation option -D__SPIN_BALANCED
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13836 c92efa57-630b-4861-b058-cf58834340f0
introducing ortho_parent_comm to be used when addressing the whole group.
linear algebra is now distributed (in PW) inside the pool group (in CPV is left unchanged... are there pools in CPV?).
mp_global sets ortho_comm as a sub-communicator of intra_pool_comm (used to be intra_bgrp_comm). It can be reverted
to previous choice by commenting/uncommenting one line
tested on PW/example02 co.rx.in case (both Gamma and K=(000)) with
-np 8 -nd 4 -nb 2
that is using 2 bgrp (procs 0123 and 4567) and diagonalizing on 4 procs (0246).
tested also on
-np 4 -nd 4 -nb 2
that is using 2 bgrp (procs 01 and 34) and diagonalizing on 4 procs (0123).
some bgrp parallelization added to a few routines. global variables (evc,..) are NOT distributed but some local ones
are and more could be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11863 c92efa57-630b-4861-b058-cf58834340f0
as well): variable "input_xml_schema_file" is by default set to an empty
string; if not read in input by read_namelist, it is read from environment
variable QEXML. Far from perfect, maybe "input_xml_schema_file" should be
written to and read from xml data file?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11776 c92efa57-630b-4861-b058-cf58834340f0
1. rewritten the core part of the ESM to improve readability and efficiency
of the code (esm.f90).
2. introduce a new function (exp_erfc(x,y) = exp(x) * erfc(y)) to avoid
getting “NaN” in particular case.
4. two dimensional (xy plane) average charge density and electrostatic
potentials are printed out to ‘prefix.esm1’ instead of stdout
3. make ESM calculation compatible with the NEB (neb.x).
4. introduce the constant bias potential (constant-mu)
(PRL 109, 266101 (2012)) feature to both pw.x and neb.x.
5. write ESM information in the XML file (One can use post-processing program
such as pp.x).
6. including various example calculations.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11662 c92efa57-630b-4861-b058-cf58834340f0
module) contains the energy_xdm function that is executed after the
SCF cycle. The XDM energy is added on top of the SCF energy, much like
in the DFT-D2 implementation. Forces and stresses are also
computed.
Three new keywords now available in &system: xdm (logical), xdm_a1
(real) and xdm_a2 (real). Changes have been made accross the code to
make the kinetic energy density available to energy_xdm even if no
meta-gga is being used. The documentation has been updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10470 c92efa57-630b-4861-b058-cf58834340f0
semiempirical correction and with general QE programming style (if any):
* there is a new variable "vdw_corr", in namelist &system (not &control)
that can have 'TS', 'ts', 'Grimme-D2', etc values. I guess there will
be soon 2n+1 different van der Waals semiempirical corrections, so it
is wise to have a single variable for all of them. Related variables
(options, cutoffs, etc) keep their current names, are read from &system.
* variables read on input are copied to internal variables, as in all
other cases. It is clumsy and I am starting to doubt it will ever be
useful, but it has to be done in a consistent way.
Note that this may introduce some incompatibilities, especially for users
of modified CP code. If anybody has better ideas, feel free to propose.
If something doesn't work as expected, please let me know.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10426 c92efa57-630b-4861-b058-cf58834340f0
User can use it by setting "if_SMC=.true." in the ION name card.
Algorithm is described in the reference: R.J.Rossky, JCP, 69, 4628(1978)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10410 c92efa57-630b-4861-b058-cf58834340f0
Ivan Carnimeo