(gamma_only, noncolin and generic k) a derived data-type bec_type is introduced
in becmod with component %r (for gamma real case), %nc (for non colinear case)
and %k (for the generic k case) .
The changes were tivial (rbecp -> becp%r, becp->becp%k, becp_nc->becp%nc) but
pervasive... I tried my best to test that everything is ok
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5937 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
previous ones, might be useful the day such arrays will be distributed.
Allows calculation of overlap matrices as well. Requires properly dimensioned
arrays on input! old routines ccalbec, ccalbec_nc, pw_gemm are still there.
Also: minor bug in Berry phase fixed, I think (the various npw, npw0, npw1
were inconsistently used; electric field was not affected). Please check for
collateral damages.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4503 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
Bloch function when they are not normalized in the pseudopotential. This
is a quick and dirty fix to the problem (normalization of the atomic
wavefunctions should be done in the atomic code) that produces meaningless
occupations for LDA+U calculations. Explanation added in INPUT_PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4054 c92efa57-630b-4861-b058-cf58834340f0
in analogy to evc.
Apparently swfcatom_nc was used but not allocated in noncollinear
calculations with LDA+U (not sure it was implemented, though)
There is still something I don't understand in wfcinit: the starting
wavefunctions needs to be set to 0 for n>npw at the end of the routine,
while it should be sufficient to clean them at the beginning. This might
be a sign that we are overwriting a zone that should not be overwritten.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3582 c92efa57-630b-4861-b058-cf58834340f0
LDA+U yields normalized values for projections even if the
atomic wavefunctions are not correctly normalized (Matteo C)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2942 c92efa57-630b-4861-b058-cf58834340f0
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
The +U part of the functional can be built using
for the projection on localized orbitals some simple
Wannier functions generated by the post-processing
code poormanwannier.f90 (pmw.x) from the LDA band
structure. (SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@764 c92efa57-630b-4861-b058-cf58834340f0
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file
From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
degironc