used, to avoid potential problems when routine "init_startk" is subsequently
called with unallocated arguments. Suggested by Oliviero
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8674 c92efa57-630b-4861-b058-cf58834340f0
all processors but the root were reading the card k_points,
regardless of the message stating that the card is ignored.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6770 c92efa57-630b-4861-b058-cf58834340f0
it was already disabled since a while.
- Empty states can be computed in a more efficient and accurate way
using PW at gamma directly from CP snapshot.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6190 c92efa57-630b-4861-b058-cf58834340f0
No advantage at this stage, but once these routines are moved into
CP/ and PW/ respectively, linking the autopilot module in PWscf
is no longer needed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5908 c92efa57-630b-4861-b058-cf58834340f0
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
1. added error handling for card_atomic_species
(ntyp too large produced funny but cryptic errors)
2. added visual feedback for parsing of costraints
(unless they are used for collective-variables constraints does give no
feedback during the entire calculation)
3. added a print of "waiting for input" just before actually reading it
(trying to reduce the number of "pw.x does nothing" requests for support)
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5577 c92efa57-630b-4861-b058-cf58834340f0
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
perform a DFT+DMFT calculation.
contributed by Dmtry Korotin, V.I. Anisimov, N. Binggeli et al.
The DMFT part will be loaded separately into QE-forge.
SdG
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5397 c92efa57-630b-4861-b058-cf58834340f0
last point of a line. The weight of the first k-point
is the number of points along the line. (use the keyword tpiba_b or
crystal_b to use this feature).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5237 c92efa57-630b-4861-b058-cf58834340f0
wrapper and functions to allow the input of atomic coordinates.
The author of the parser is Vincenzo Lo Cicero who I wish to thank.
PLEASE READ THIS PARAGRAPH:
fortran strings and c strings are different in very subtle ways, thus I am
far from sure that it will work with all compiler. Please try this patch
on you system and report to me if it's giving strange problems!
The parser understands only +, -, *, / and ^ (power), which is more than
enough for out purposes.
At the moment a single card must not contain spaces, e.g. the following line
is correct:
Si 1/4 1/4 1/4
while the following would return an error:
Si 1 / 4 1 / 4 1 / 4
this can be improved, but I have not time now.
Additional colums are NOT parsed.
LICENCE:
The parser is copyrighted by Vincenzo Lo Cicero, originally released
under the GPL v3 licence has been relicenced under the GPL v2 in order
to be included in the Quantum-ESPRESSO code.
The author permission has been expressed in the following way by email:
``Per me va bene. Potete includere il codice nel vostro
software sotto licenza GPLv2.''
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5040 c92efa57-630b-4861-b058-cf58834340f0
no atom of this specie is entered in ATOMIC_POSITIONS
the code stops. This is to avoid that the code stops later
with messages unrelated to the real problem.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4816 c92efa57-630b-4861-b058-cf58834340f0
variable "noinv" (previously defined but unused) disables the usage of
time reversal (q => -q) symmetry in k-point generation. Several changes
here and there to symmetry routines. Beware unexpected side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4735 c92efa57-630b-4861-b058-cf58834340f0
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
dalcorso