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
Recent additions to parameters.f90 moved into the place where they
belong (in my opinion). I don't think it is such a great idea to put
parameters there, unless they are used throughout the distribution
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5431 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
that the number of k-points does not exceed the maximum allowed number
doesn't work any longer.
Variable kkbeta might had incorrect initialization with local potentials.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4324 c92efa57-630b-4861-b058-cf58834340f0
zp, psd, dion, betar, jjj, qqq, qfunc, qfcoef, vloc_at, rinner,
nbeta, kkbeta, nqf, nqlc, lll, tvanp
have been replaced by the corresponding variables in structure 'upf'.
There shouldn't be any side effects, but who knows. There is still a
copy of the above variables that will be removed sooner or later.
Basically : variable([i,j,k,..,]n) => upf(n)%variable [(i,j,k,..)]
Note that upf%qfunc has for the time being three indices instead of two,
and that upf%kkbeta is the analogous of kkbeta and not what it used to be.
The logic of this operation will be clearer when it will be completed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4308 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
environment variable, or to './' (as before) if this is not set
- pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR,
to $HOME/espresso/pseudo/ otherwise
- documentation updated to reflect the new defaults
Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv'
was already present in pwscf but it was not working (pseudo_dir was
overwritten) so nothing susceptible to create new problems was added.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3309 c92efa57-630b-4861-b058-cf58834340f0
NEB: removed unused variables; removed allocatable input arrays from input_parameters (to be
consistent with the rest of the input stuff) and replaced by static arrays.
XML: unit 99 used to read/write wfc's replaced by a call to iotk_free_unit.
constraints: the static array "fion" is passed as an array-section to constraint subroutines.
metadyn: fe_step must be defined as an array of "time-steps" (one for each deg-of-freedom).
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2322 c92efa57-630b-4861-b058-cf58834340f0
TO BE CHECKED!!
- iotk_multitype_integer splitted into two files to
workaround compiler problem (IBM xlf) with small simbol stack
- new module with SIC variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1712 c92efa57-630b-4861-b058-cf58834340f0
zstar, epsilon and dynamical matrices written with
8 digits only (it should not make any significant difference
and it should be easier to spot differences in dynmat files
if 0.123456789E-10 is treated as zero)
symmetrization is applied already to drho (not anymore to dvscf)
(SdG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@930 c92efa57-630b-4861-b058-cf58834340f0
init_us_1 : dvan coefficients are recalculated
qq_spinorb coefficients are defined
setup : added code to average a s.o. pseudopotential and use it as a
standard pseudopotential. (Still not working with US)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@845 c92efa57-630b-4861-b058-cf58834340f0
PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new)
CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged
invmat moved to flib/ and merged with invmat3 of CP/FPMD,
rndm and ylmr2 moved to flib/ in rranf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@793 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
PRIVATE keyword added to all FPMD source files,
variables that have to be known outside the module
are explicitly declared as PUBLIC
CPV:
now CP uses the same input parser as FPMD
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@267 c92efa57-630b-4861-b058-cf58834340f0
last fixatom atoms (with the same input procedure as the bfgs
minimization).
- LDA+U part has been modified in order run also in the not
spin-polarized case (some testing still neeeded).
- Davidson diagonalization returns best estimate for
eigenvalues and eigenvectors also in the case that not all
roots have converged. This is more consistent and should
somehow alleviate the problem of WARNING messages in scf and
band structure run.
- Number of beta function in pseudopotentials increased to 8.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@130 c92efa57-630b-4861-b058-cf58834340f0
- Some common parameters that were defined in different places for different codes,
has been move to Modules/parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@106 c92efa57-630b-4861-b058-cf58834340f0
giannozz