(1:nat,1:nhm,1:maxir) to (1:maxir,1:nhm,1:nat) so that the needed
operations are performed on contiguous memory positions.
calbec, add_vuspsi, .. etc are waaay faster.
changed the indexing also in the only plase in TDDFPT where betasave was
referred. I dont know if it appears in any hidden project
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12662 c92efa57-630b-4861-b058-cf58834340f0
- FFT type now do not have any information about task group:
no need to temporary change the value of variable...
- When task group are not needed symple do not use "dtgs" data type
- FFT interfaces called with FFT datatype ONLY, do not perform
task groups trics any longer, this should simply thing a bit....
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12628 c92efa57-630b-4861-b058-cf58834340f0
This bug is related to the variable nwordwfc, which depends on the number of bands.
In turboTDDFT if empty states are computed (which is not needed for turbo_lanczos.x, but allowed,
and in fact the code will simply skip empty states), the global variable nbnd is set equal to
nbnd_occ, i.e. only occupied bands (this is not my idea), which is bad, because global
variables should not change their values. Due to such a confusion, I introduced this bug
some time ago. Now this is fixed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12603 c92efa57-630b-4861-b058-cf58834340f0
2) Fixed a bug in the case TDDFPT + hybrids + k points related to the fact that the so-called array "revc_int_c" was not allocated (this option is disabled, because it has not been tested thoroughly yet, but we keep it functional)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12543 c92efa57-630b-4861-b058-cf58834340f0
1) Use the new routine h_prec (preconditioning matrix)
2) Use the routine g2_kin
3) Adding more documentation
4) Extension of compute_d0psi_rs to k-points version
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12514 c92efa57-630b-4861-b058-cf58834340f0
(treatment of the dipole in the real space).
This is explained in Ge et al., CPC 185, 2080 (2014).
Upgrading the examples and putting a warning in the code.
2) In my last commit (r12487) I wrote a misleading comment:
instead of igk(1:3) and igk_k(1:3,ik) there is of course
igk(ig) and igk_k(ig,ik), where ig runs over G vectors.
In the code everything is fine (only the comment was wrong).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12489 c92efa57-630b-4861-b058-cf58834340f0
More specificaly:
1) Remove global variable npw (from wvfct) and use ngk(ik) (for optical TDDFPT codes)
or ngk(ikk) with ikk=ikks(ik) (for turboEELS). In some routines, ngk is assigned to
the local variable npw, i.e. npw=ngk(ik), and in other routines ngk is used directly.
2) Remove global indices igk(1:3) (from wvfct) and use igk_k(1:3,ik) (for optical TDDFPT codes)
or igk_k(1:3,ikk) with ikk=ikks(ik) (for turboEELS).
3) Remove global variable npwq (from qpoint) and use the local variable with the same name,
which is defined as npwq=ngk(ikq) with ikq=ikqs(ik) (i.e. index of the point k+q).
4) Remove global index variable igkq(1:3) (from qpoint) and use the global index variable
igk_k(1:3,ikq) with ikq=ikqs(ik).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12487 c92efa57-630b-4861-b058-cf58834340f0
BEWARE: I think I have modified all codes that needed it, but please
1) verify that both allocation and deallocation are made in the proper place
2) update other codes not under svn that make usage of such variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12451 c92efa57-630b-4861-b058-cf58834340f0
1) Moved some TDDFPT-specific cases from the general routine LR_Modules/ch_psi_all.f90 to the TDDFPT routines;
2) Deleted the variable "tddfpt", because it is no longer needed anywhere (in the older versions of the code this variable was used to tell to the PHonon routines about TDDFPT specific operations);
3) Some other minor changes in TDDFPT.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12432 c92efa57-630b-4861-b058-cf58834340f0
prevent trouble with OS-X. May or may not work (it won't unless configure
is updated: please somebody with v.2.63 of autoconf do it), may turn out to
be obsolete anyway.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12364 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
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
giannozz