latter was actually a pre-existing bug: some variables related to the
treatment of van der Waals interactions were neither set nor properly
broadcast. Not a big deal until the day you want to use them.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12275 c92efa57-630b-4861-b058-cf58834340f0
a few more flags needed for ACFDT added to acfdtest.f90 (hopefully soon to be removed)
makedeps.sh adapted to the new LR_Modules structure
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12247 c92efa57-630b-4861-b058-cf58834340f0
1) Added a flag dpsi_computed in the subroutine orthogonalize.f90 in LR_Modules. The meaning of this flag is described in the header of that routine. It was needed to generalize this subroutine. In short, this flag controls whether S*evq was already computed before or it must be computed inside of orthogonalize. If this idea does not look good for someone, then a better strategy should be found. I decided to introduce this new flag in order to make minimal changes in the PHonon code.
2) TDDFPT: The use of lr_ortho (which is a modified version of orthogonalize.f90) was replaced in several places by orthogonalize. Still in several places of the turboDavidson code there are calls to lr_ortho, which should be replaced by orthogonalize if possible. In the future lr_ortho should be removed and orthogonalize should be used instead. This is done for the sake of unification of the linear response codes in QE.
3) TDDFPT: The orthogonalization to the valence states manifold (orthogonalize) has been moved from lr_lanczos to lr_apply_liouvillian, which is now in correspondance with the definition of the Liouvillian superoperator implemented in lr_apply_liouvillian. USPP is a special case, and hence the property S^-1 P_c^+ = P_c S^-1 has been used to make such a move of the call to orthogonalize (old call to lr_ortho).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12225 c92efa57-630b-4861-b058-cf58834340f0
--- This line, and those below, will be ignored--
M PHonon/PH/phq_init.f90
M PHonon/PH/elphon.f90
M PW/src/xk_wk_collect.f90
M PW/src/exx.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12193 c92efa57-630b-4861-b058-cf58834340f0
from phq_setup.f90 to separate subroutines setup_nbnd_occ.f90
and setup_alpha_pv.f90 in LR_Modules. The reason for this is always the same:
these parts of PH were duplicated eslewhere (in TDDFPT) and now it is
time to merge them and move to LR_Modules.
Also some small changes in TDDFPT: removing the dependencies on PH variables.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12172 c92efa57-630b-4861-b058-cf58834340f0
from the routine PHonon/PH/phq_setup.f90 to a new routine "setup_dmuxc.f90"
in LR_Modules. The reason for this action is that the same duplicated part of the
code was present in TDDFPT. Now both PHonon and TDDFPT use the same routine in
LR_Modules/setup_dmuxc.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12167 c92efa57-630b-4861-b058-cf58834340f0
moment to get rid of flib/, whose usefulness is far from obvious. The content
of flib/ is now in Modules/. Many makefiles updated and little more.
Packages using QE routines should just remove links to flib/flib.a.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12072 c92efa57-630b-4861-b058-cf58834340f0
transform_dbecsum_so.f90 and transform_dbecsum_nc.f90 appendened to set_dbecsum_nc.f90 that calls them
transform_int3_so extracted from PHonon/PH/transform_int_so.f90 and appended to set_int3_nc.f90 that calls it
transform_int3_nc extracted from PHonon/PH/transform_int_nc.f90 and appended to set_int3_nc.f90 that calls it
dependencies updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12047 c92efa57-630b-4861-b058-cf58834340f0
degironc