projectors in USPPs. Hopefully this will allow one to study larger systems.
The modifications are done primarily keeping TDDFPT code in mind
(a branch of QE, you may see detailed explanation in qe-forge which I am trying
to keep tightly integrated). Please do not modify/beautify/make more elegant
the corresponding subroutines without prior notice, due to their dependencies.
I have tested that the current modifications do not alter the behaviour of pw.x
other than designed with a number of small tests in HG1.
Some Pointers:
-All the new subroutines reside in PW/realus.f90
-A new flag real_space in &electrons control the implementation
-tqr flag is treated seperately.
-The implementation works only for (serial) gamma point single point calculations.
ToDo:
-I have written K point and task groups implementations of most of the corresponding routines, but did not have time to implement.
-Parallelism issues are still to be checked.
-The discrepancy in total energy is <0.002 eV for cutoff of 55Ry/550Ry however,
there are some strange force components. I do not know how this will effect
a possible optimization scheme.
Other:
Trying the compile CVS version in HG1 of sissa, using the "default" compiler
sets, I encountered a very strange compiler bug. Please have a look at
Modules/read_cards.f90 for details. Remove the stupid workaround to your liking.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5493 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
Note that both the electric enthalpy term and the noncollinear routines
are called by h_psi and s_psi. Changes should be harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4470 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
obm