Symmetrization of becsum simplified a bit introducing mapping to "triangular" composite index.
Read upf now uses default (*) format for paw part.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4529 c92efa57-630b-4861-b058-cf58834340f0
global auxiliary variable saved%v removed and replace by a smaller local array.
ddd_PAW has now the same indexing structure as becsum.
miscellaneous:
- defined undefined variable ze2=0 in ascheqps
- ibnd_up/dw initialized in print_ks_energies.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4517 c92efa57-630b-4861-b058-cf58834340f0
Precision of dylmr2 increased a bit, maybe it's not necessary
mix_rho messed up a bit, included the possibility to normalize mixing matrix (disabled by default)
Added a currently unused function in paw_init to increase integration precision on the fly
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4498 c92efa57-630b-4861-b058-cf58834340f0
in some cases PGI (7.0 and 7.1) fails to compile properly
the copy operator "=" for derived type containing pointers
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4471 c92efa57-630b-4861-b058-cf58834340f0
for a bug, before I realized that there were two copies of "gamma_only",
I wasted two more hours to iuse a single value of "gamma_only" (the one
oin control_flags).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4468 c92efa57-630b-4861-b058-cf58834340f0
This is the first step of code cleanup. Actually nothing should change.
rad_paw_routines -> paw_onecenter (2 functions went to paw_init)
grid_paw_variables -> paw_variables (with some additions from rad_paw_routines)
grid_paw_routines -> paw_init (merged with 2 init functions from rad_paw)
Probably there are a few random fixes around.
Next step: remove ndmx and ntpx.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4422 c92efa57-630b-4861-b058-cf58834340f0
nymore). Other things working: parallel, gamma-only.
Files vxc_t, exc_t and vxcgc moved from atomic to Modules (to prevent cyclic dependencies).
Other random fixes: a kind in init_vloc, a call to infomsg in ./PH/add_for_charges.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4358 c92efa57-630b-4861-b058-cf58834340f0
then copied into the internal modules. This is a first step towards
1) elimination of fixed-dimension atomic pseudopotential arrays,
2) reduction of memory usage by pseudopotentials,
3) cleanup of the pseudopotential mess.
Next steps: 1) the same in CP, 2) replacement of variables in "uspp"
module with an array of "upf" structures.
Beware: calculations using old formats should work as before, but
don't count on it
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4299 c92efa57-630b-4861-b058-cf58834340f0
This means that a lot of routines have been modified and a few files have
been added. During the year several people have contributed to this code,
mainly Guido Fratesi, Ricardo Mazzarello, Stefano de Gironcoli, Andrea Dal
Corso and me (Lorenzo Paulatto).
A brief report of modified or added files follows, further down you will
find a loger report of modifications that was necessary to merge develop_PAW
branch with the current CVS version.
Current version is not 100% functional, but it doesn't brake anything else and
can be used to generate and test PAW pseudopotential.
*************************************
*** Brief report of modifications ***
*************************************
Modified files:
PW/clean_pw.f90
PW/electrons.f90
PW/print_clock_pw.f90
PW/hinit0.f90
PW/potinit.f90
PW/newd.f90
PW/summary.f90
PW/setup.f90
PW/read_pseudo.f90
PW/init_us_1.f90
PW/init_run.f90
PW/mix_rho.f90
atomic/atomic_paw.f90
atomic/write_paw_recon.f90
atomic/ld1_writeout.f90
atomic/write_resultsps.f90
atomic/ld1inc.f90
atomic/ld1_readin.f90
atomic/gener_pseudo.f90
atomic/parameters.f900
atomic/run_pseudo.f900
atomic/set_rho_core.f90
atomic/pseudovloc.f90
Modules/read_upf.f90
Modules/uspp.f90
Modules/pseudo_types.f90
Modules/parameters.f90
Added files:
PW/grid_paw_routines.f90
PW/rad_paw_routines.f90
Modules/grid_paw_variables.f90
Modules/read_paw.f90
Added files that will be removed:
PW/rad_paw_trash.f90
PW/paw_xc.f90
Examples:
examples/PAWexample contains a full test of PAW pseudopotential
for Oxygen. The test consist in these tasks:
- 2 norm conserving, 2 US and 4 PAW pseudopotentials are
generated and tested in ld1
- pw test for an isolated O atom at different cutoffs
- pw test for an O2 molecule at different O-O distance
please read examples/PAWexample/README for (a few) details.
NOTES:
1. new modifications to atomic_paw (and related) from ADC have been rolled
back, as they were breaking a lot of things, I will reintroduce them
later when I am sure that everything works properly.
2. the files PW/paw_xc.f90 and Modules/rad_paw_trash.f90 will be removed in
the next few weeks.
TODO:
1. use new ld1 XC code as much as possible, and remove legacy XC routines
from rad_paw_routines
2. full self-consistency with radial energies
3. make new Harris-Foulkes estimate paw-aware
4. provide some kind error estimate
5. FORCES and stress!! (require symmetrization of becsums)
6. cleanup
************************
*** merge of PW code ***
************************
Versions notation:
OLD=version from 2 years ago used as reference to generate the patches
NEW=CURRENT=current trunk version
PAW=current develop_PAW version
Note: pseudo-potential input and allocation routines changed
a lot in the last years, this is a diagram:
OLD:PW/readin ~~> PAW:PW/read_pseudo --> disappears
pops out --> PAW:PW/readin ~~> NEW:PW/read_pseudo
added files:
Modules/read_paw.f90 (contains module read_paw_module with subroutines
paw_io nullify_pseudo_paw, allocate_pseudo_paw and
deallocate_pseudo_paw previously in removed file
Modules/readpseudo.f90. Also contains module
paw_to_internal with subroutine set_pseudo_paw,
previously in upf_to_internal.f90)
PW/paw_xc.f90 (contains OLD=PAW xc and gcxc routines as adapting paw
grid code to use new routines was very error prone and
quite worthless, as it has to be removed anyway)
Conflicts reported by CVS during merge:
DONE */Makefiles (all replaced with new, redone by hand)
DONE flib/functionals.f90 (nothing to do)
DONE Modules/functionals.f90 (RNV == replaced with NEW version)
DONE Modules/atom.f90 (trivial: duped rgrid)
DONE Modules/autopilot.f90 (trivial)
DONE Modules/bfgs_module.f90 (RNV)
DONE Modules/cell_base.f90 (RNV)
DONE Modules/check_stop.f90 (RNV)
DONE Modules/constants.f90 (RNV)
DONE Modules/constraints_module.f90 (RNV)
DONE Modules/energies.f90 (RNV)
DONE Modules/input_parameters.f90 (RNV)
DONE Modules/ions_base.f90 (RNV, has 3 new subs)
DONE Modules/ions_nose.f90 (RNV)
DONE Modules/parameters.f90 (actually RNV)
DONE Modules/path_base.f90 (RNV)
DONE Modules/path_opt_routines.f90 (RNV)
DONE Modules/path_reparametrisation.f90 (RNV)
DONE Modules/path_variables.f90 (RNV)
DONE Modules/pseudo_types.f90 (cleaned double def of paw_t)
DONE Modules/read_cards.f90 (RNV)
DONE Modules/read_namelists.f90 (checked and RNV)
DONE Modules/uspp.f90 (trivial)
DONE Modules/xml_io_base.f90 (RNV)
DONE PW/read_pseudo.f90 (merged by hand with PAW PW/readin)
DONE PW/bp_calc_btq.f90 (trivial)
DONE PW/c_bands.f90 (actually RNV)
DONE PW/ccgdiagg.f90 (RNV)
DONE PW/cegterg.f90 (RNV)
DONE PW/cft3s.f90 (RNV)
DONE PW/cinitcgg.f90 (RNV)
DONE PW/c_phase_field.f90 (RNV)
DONE PW/divide_et_impera.f90 (nothing to do?)
DONE PW/exx.f90 (RNV)
DONE PW/hinit0.f90 (easy)
DONE PW/h_psi.f90 (RNV)
DONE PW/init_run.f90 (easy)
DONE PW/kpoint_grid.f90 (nothing to do?)
DONE PW/newd.f90 (required mod in newd_paw_grid, CHECK!!)
DONE PW/openfil.f90 (actually RNV)
DONE PW/paw.f90 (actually RNV)
DONE PW/punch.f90 (RNV)
DONE PW/pwscf.f90 (quite RNV)
DONE PW/set_kup_and_kdw.f90 (RNV)
DONE PW/setup.f90 (RNV + 2 line merged by hand)
DONE PW/sgama.f9 (actually RNV)
DONE PW/sgam_at_mag.f90 (actually RNV)
DONE PW/stop_run.f90 (actually RNV)
DONE PW/stres_gradcorr.f90 (actually RNV)
DONE PW/symrho_mag.f90 (nothing to do)
DONE PW/v_of_rho.f90 (RNV)
DONE PW/compute_fes_grads.f90 (RNV)
DONE PW/gradcorr.f90 (RNV)
DONE PW/input.f90 (RNV)
DONE PW/pw_restart.f90 (RNV)
DONE PW/read_ncpp.f90 (actually RNV)
DONE PW/summary.f90 (RNV + inserted new PP type)
DONE PW/wfcinit.f90 (RNV)
the hard ones:
DONE PW/electrons.f90 (adapted code to new syntaxes, a lot of cleanup, removed
some PAW junk that can be readded later, removed parts
that were applyed twice, or had been removed in trunk,
the rhog allocations and usage may need fixes)
DONE PW/mix_rho.f90 (merged tauk and paw additions, a bit of cleanup and smarter
variables names)
DONE PW/init_us_1.f90 (qtot redefined with "triangular" index nb,mb-->ijv)
modified for compiling:
Modules/io_files.f90 (depatched)
PW/pwcom.f90 (depatched)
Modules/parameters.f90 (temporary readded cp_lmax = lmaxx+1)
PW/newd.f90 (merge was wrong, redone mostly by hand)
PW/read_ncpp.f90 (depatched)
PW/read_pseudo (small fixes)
PW/sgam_at_mag.f90 (depatched)
PW/sgama.f90 (depatched)
PW/stres_gradcorr.f90 (depatched)
modified for running:
PW/clean_pw.f90 (added call to deallocate_paw_internals)
Modifications to PAW routines:
1. compute_onecenter_charges and compute_onecenter_charges modified to
comply with new structure of v_xc (in v_of_rho.f90), requiring new
g-space densities to be saved and computed --> using old xc routines
as this code will be removed.
2. qrad size has changed, prad and ptrad had to be changed accordingly.
3. several minor modifications to use new radial grid structure.
4. infomsg arguments changed, very funny bug followed.
5. added new routine deallocate_paw_internals, called by PW/clean_pw.f90
required to run pp.x with more than one q-point(and good programming
practice)
*************************
*** merge of LD1 code ***
*************************
2nd try: atomic code replaced with current version, then merge by hand
the files that are used by paw subsystem:
* atomic_paw.f90 (replaced with most recent version from develop_PAW
routine us2paw and paw2us taken from newer trunk
version, a lot of minor changes.)
* gener_pseudo.f90 (fixes)
* ld1inc.f90 (PAW variables added)
* ld1_readin.f90 (PAW variables added, I am not sure if lpaw should go
in input or inputp namelist)
* ld1_writeout.f90 (it was only necessary to add a few lines)
* pseudovloc.f90 (nothing to do)
* run_pseudo.f90 (almost nothing to do)
* set_rho_core.f90 (readded a few lines for lnc2paw)
* write_paw_recon.f90 (nothing to do)
* write_resultsps.f90 (nothing to do: trunk version is more
PAW-aware than PAW version)
Main problems were found in subroutines run_pseudo and gen_pseudo,
a little code had to be rewritten to comply with new variable names
and fix with merge.
TODO: fix atomic_paw routines to use minimal allocated arrays insetad
of ndmx sized ones; try to use the pawet as much as possible. Remove
test lines and other garbage. Find a fix for PAW2.
The first week of september Andrea Dal Corso uploaded a few modifications to
the atomic_paw routines. I had to rollback them as the structure of atomic_paw
has changed a lot and reimplementing them is probably easier and definitely
safer than fixing everything. I will do it soon, I swear!
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4257 c92efa57-630b-4861-b058-cf58834340f0
(by the way: gfortran finally seems to work, or at least, the august
snapshot for mac-osx intel compiles pw.x and passes all tests)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4204 c92efa57-630b-4861-b058-cf58834340f0
.and. double grid .and. only smooth components are mixed (default)!
Thanks to AM Saitta who managed to hit this bug.
2) Additional matrices for S and H are no longer allocated in cdiaghg
(only serial; the parallel one still allocates three such matrices) .
Believe it or not, for large systems (>100 atoms) using Davidson, each such
matrix takes a lot of memory that doesn't scale with the number of processors.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4016 c92efa57-630b-4861-b058-cf58834340f0
Mysteriously the compiler didn't complain (it should have).
It is not impossible that this could cause some form of memory corruption,
but for sure, it made usage of debugging flags (-g -C) impossible.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3650 c92efa57-630b-4861-b058-cf58834340f0
reduce the memory usage to the very minimum. Implemented a more efficient scheme
to find all the points in each small box. The charge is rescaled to the correct
number of electrons unless the relative error is larger that 0.01% (in this case
an error message is issued suggesting to increase ecutrho). Added a sort of
Fourier filter to remove the features in the chrage density that are not
compatible with the chosen cut-off (this is used only with the small booxes).
Addded an aternative estimate of the total energy based on the
Harris-Weinert-Foulkes functional. The difference between the Kohn-Sham energy
and the HWF one provides an alternative estimate for the level of
self-consistency.
Added a few more clocks to monitor the efficiency of the small-boxes and the
time spent to calculate the Hatree potential and the Exchange-Correlation
potential (the latter can be pretty high).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3437 c92efa57-630b-4861-b058-cf58834340f0
Now the input of v_of_rho is the charge density in both real and reciprocal
space (always available within the scf loop); the output is unchanged. This
permits to get rid of one FFT for the calculation of V-Hartree and one for the
calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list
of arguments of several routines (they are read from the modules). Unused
variables removed.
2) mix_rho has been modified in order to mix only the fourier components of the
smooth part of the density. The FFTs in the local-TF preconditioning are done
using the coarse mesh (cft3s). The performance of the mixing is almost
unchanged, but the mixing itself is much cheaper. Cleanup of unused variables.
Please, check for posible side effects of these modifications.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3256 c92efa57-630b-4861-b058-cf58834340f0
(he claims it is more tested); documentation updated (sort of)
- routines find_free_unit, delete_if_present, moved from 'parser'
to 'io_files' (it is a more natural place)
- routines int_to_char moved from 'parser' to flib/ (it is quite
unrelated with the rest of the module)
- routine trimcheck moved from flib/ to 'io_files' (more natural place)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2753 c92efa57-630b-4861-b058-cf58834340f0
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...)
All examples (from 1 to 26) give the same output as before on my pc.
Please let me know if you notice unexpected behaviours.
stefano
PS: example26 apparently does nothing (even giving the command run_example 7)..
As it uses cp.x which does not use seqopn/diropn routines this behaviour
cannot be due to the present changes.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1963 c92efa57-630b-4861-b058-cf58834340f0
(first step towards storing rho(G) instead of rho(r) as it is now
Still incomplete but everything should work with no side effects)
Mixing for colinear and noncolinear version merged - the latter only
for 'plain' mixing. Case ngm0 != ngm not yet ready.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1926 c92efa57-630b-4861-b058-cf58834340f0
paulatto