"--disable-xml", or add -D__OLDXML to MANUAL_FLAGS in make.inc, to revert
to the old xml format (note: configure is not yet updated). IMPORTANT NOTICE:
some codes *.e.g CP) will no longer work with the default choice, until fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13405 c92efa57-630b-4861-b058-cf58834340f0
a copy of tau array with from ions_base with positions in atomic unit is multiplied times alat before
it is passed as argument to qes_init_atom. They are divided by alat when they are read from file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13389 c92efa57-630b-4861-b058-cf58834340f0
activated with -D__MPI_NONBLOCKING.
2.) ACE is now the default: change the value of "use_ace" in the code
if you want to revert to old algorithm
3.) Miscellaneous cleanup and documentation update
Everything seems to work as before but as usual: no warranty
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13333 c92efa57-630b-4861-b058-cf58834340f0
libraries distributed with not-so-old OS (e.g. Ubuntu). Workaround for
mpi_ibcast: use mpi_bcast unless __MPI_NONBLOCKING is #defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13330 c92efa57-630b-4861-b058-cf58834340f0
of cases, there is no difference and it's just aesthetic, but in some cases
a tiny error may have been corrected - please verify
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13316 c92efa57-630b-4861-b058-cf58834340f0
- incorrect logic for some specific cases
- tiny error coming from conversion of two real numbers into a complex one:
CMPLX has the bad habit of converting to single precision complex unless
explicitly instructed to convert to double! This fixes mysterious crashes
with negative dexx close to convergence.
Credits and references added
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13313 c92efa57-630b-4861-b058-cf58834340f0
preferrable to choose a safer value than the current one (1.2), since the
increase in memory and cpu requirements is small. Also: missing broadcast
of vdw table name in restart for rVV10 case (Nicolas Mounet)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13301 c92efa57-630b-4861-b058-cf58834340f0
functionalities of routine "g2_convolution", thus breaking TDDFPT. Fix:
the previous version of "qe_convulation" stays as it is; the new version
becomes a wrapper to the old one with a new name ("qe_convolution_all").
Split a few lines longer than 132 characters.
BEWARE: it should work, but I haven't tested it
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13296 c92efa57-630b-4861-b058-cf58834340f0
In my opinion there was a bug in EXX calculations with nonsymmorphic groups:
ftau was used to rotate \psi_k into \psi_k+q, for usage in Vx\psi, but the
real-space grid "exx_fft%dfftt" could be different from "dfftp", the grid for
which ftau was computed. Now "ftau" is properly recomputed. Since however
there is no check on commensurability between "exx_fft%dfftt" and ftau,
the code just stops in that case. It is a quite marginal case, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13267 c92efa57-630b-4861-b058-cf58834340f0
computing symmetries into a separate routine called after the first one.
Everything should work exactly the same as before. This is just a preliminary
step towards automatic parallelization. Next step: force the FFT grids to be
commensurate with symmetries and not vice versa.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13265 c92efa57-630b-4861-b058-cf58834340f0
- old routine computing dos, allocation and deallocation of "tetra" moved into
module ktetra; variables tetra and ntetra are used only inside the module
- added module variable nntetra containing number of neighboring points used
(20 for optimized tetrahedra, 4 otherwise)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13228 c92efa57-630b-4861-b058-cf58834340f0
output arrays coincide breaks phonons with optimized tetrahedra in serial case.
Now fixed, but I would like to be sure that an operation "f_in=f_out" is
properly executed also when f_in and f_out are the same in memory
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13227 c92efa57-630b-4861-b058-cf58834340f0
Variable "ltetra" moved to common "klist" together with all other variables
setting occupations. All make.depend updated. Should be harmless.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13204 c92efa57-630b-4861-b058-cf58834340f0
1. incorporating the patch of Ikutaro Hamada to correctly handle atomic-positions in crystal coordinates
2. supporting the CELL_PARAMETERS angstroms|bohr options
3. ibrav=0 with "A" spec didn't work well (fixing)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13197 c92efa57-630b-4861-b058-cf58834340f0
Now the information read on restart or by any program using the read_file routine
are taken only from the output element.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13154 c92efa57-630b-4861-b058-cf58834340f0
Now everything seems to work quite reliably, a few calculation with PAW on molecules where successful, however:
there is still a nasty bug that cause wrong results (usually in the form of S matrix not positive, or wrong charge) when ALL this coditions are met:
1. PAW and/or US
2. using Gygi-Baldereschi divergence threatment with x_gamma_extrapolation
3. K_POINTS gamma
I hope to fix it soonish
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13139 c92efa57-630b-4861-b058-cf58834340f0
Notably: the change of the PAW contribution has been changed, this ensures that the energy computed with exxenergy and exxenergy2 are consistent, also when using a sufficiently large cell (or sufficiently good exxdiv_treatment), with spin and a PAW pseudo you can get exactly one Rydberg energy for the Hydrogen atom!
have also changed electrons.f90 again, and I think it is now satisfactory: during each sub-scf cycle the total energy is printed (but not its components) and you even get the "!" at the end, but at the very final end of the EXX cycle you get a double "!!" at the beginning of the line, which makes grepping less painful.
A few things still missing, to be done sonner or later:
1. US/PAW + noncolinear spin does not work at the moment, because I have not implemented the rotation of the noncolinear <beta|psi> coefficients (this is probably trivial)
2. stress and forces need to be tested
3. stress needs to be tested (it is not implemented with pools either)
I have not really tested band parallelisation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13136 c92efa57-630b-4861-b058-cf58834340f0
useful in general and in other cases. There are stull cases in which the
HOMO and LUMO are not properly computed, though, especially in LSDA cases
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13135 c92efa57-630b-4861-b058-cf58834340f0
Also, compute_becxx moved to us_exx to try to keep exx.f90 less crowded
A modified version of the old compute_becxx that actually work is stored at the end of us_exx for debugging, I'll remove it later when the code has settled a bit (it is not compiled)
Another related bug, where the rotation of <beta|psi> was not correct when k+q = -k' has been fixed
Quite a few debug lines are left (commented) in the code for good luck, I'll remove them later
Note that all the test suite reference files including US and EXX should be recomputed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13128 c92efa57-630b-4861-b058-cf58834340f0
beccopy was doing y=x in the k-point case and x=y in the gamma only case
this combined with store_becxx0 which was unnecessarily invoked when not doing an EXX calculation to annihilate the value of <beta|psi> when gamma-only doing a gamma-only calculation
fixes:
1. beccopy now always does the same thing (with the illogical but commonplace order of arguments estabilished by dcopy, please check that it is the expected on in ./PHonon/PH/dhdrhopsi.f90 and ./PHonon/PH/dynmat_us.f90)
2. store_becxx is no more active when dft is not hybrid
The bug never surfaced in phonon (only place where beccopy is used) because phonon does not work with Gamma-only
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13125 c92efa57-630b-4861-b058-cf58834340f0
1. instead of doing a mp_sum(exxbuff) I have introduced a series of communicators that can be used to broadcast the exxbuff among pools with the minimumamount of communication and without the need to sum a billion zeros. This seem to be much faster, and should no more increase with the number of CPUs, which was worrying me a bit
2. changed the sign of PAW Fock energy, I'm not sure where the minus come from, but with this expression you get the correct ratio of Fock and Hartree energy when computing a single band
3. computing <beta|psi> for the k+q grid is no more done explicitly with calbec, but the projections are rotated from the irreducible grid. In order to do so, the values of <beta|psi> is stored in the routine sum_bands, which may not be the idea place
4. the ultrasoft augmentation is now added on the ecutfock grid, in both G spce and real space, as a consequence the real-space smooth grid is now unused, and I have removed ii (I have left the bits of code commented as it may come useful in the future)
5. (not EXX) when using verbosity=high, the various component of the PAW contribution to H and XC energies are printed on screen, as well as the total (plane waves+PAW) H and XC energies, this was particularly useful to test EXX and I was tired to havvign to add it again everytime I touch this part of the code
6. I'm a bit confused about the values of "printout", I'm afraid I may have messed something up in electrons. Now I have set printout to zero when exx_is_active, which seems to not print anything strange (Otherwise the HWF energy was absurd) from the svn diff" it looks like it was printout=1 before
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13119 c92efa57-630b-4861-b058-cf58834340f0
1) the dependency upon module "extfield" via recently introduced "monopole"
variable made explicit in the call, with an optional variable
2) the code doesn't stop any longer in case it doesn't manage to find
symmetries, it just issue a warning, removes symmetry and proceeds
Should be harmless but please check. All make.depend files updated.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13114 c92efa57-630b-4861-b058-cf58834340f0
successive calls to init_vars_from_schema in read_file were trying to allocate an already allocated
allocatable. Reading of the header info removed from read_file
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13110 c92efa57-630b-4861-b058-cf58834340f0
The elements of C_2v and D_2 have been ordered so that
all the double groups have the same multiplication table.
C_6v and D_6 now have the same character table.
The definition of the matrices of SU(2) made more standard:
when n_z=0 the binary rotation axis direction is now with n_x >0, before
it was with n_y > 0.
These changes should be harmless except for the exchange of the names of
some irreducible representations of these three groups in some cases.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13091 c92efa57-630b-4861-b058-cf58834340f0
if 1) FFT dimensions are read from input, and 2) "clean_pw" is called
(for instance with finite k in order to perform a non-scf case).
I modified clean_pw so that it keeps track of the previous values of
the FFT dimensions. This should simply revert to the previous behavior.
A better solution would be to write routine that allocate and deallocate only
k-point-related variables, since this is what we typically need.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13009 c92efa57-630b-4861-b058-cf58834340f0
- no point in not perfroming task_group parallelization when m < ntask_group.
- some more timing report if verbosity >0
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12963 c92efa57-630b-4861-b058-cf58834340f0
(__ELPA_2015) and 2016.05.003 (__ELPA_2016). Link must be done manually (for
now). Validated using PW AUSURF112 (GAMMA), PW AUSURF112 (K) ans PW GRIR443.
CP tests to be done. Internal self-compiled ELPA very old still present but it
will be deprecated soon.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12942 c92efa57-630b-4861-b058-cf58834340f0
giannozz