removed, a few REAL transformed into DBLE. Note that my previos statement
about REAL is overblown: REAl(C) is perfectly safe if C is a double precision
complex number. All changes should be safe.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5793 c92efa57-630b-4861-b058-cf58834340f0
LP
UPF file format updated completely, UPFv2 introduced:
* ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp
this is disabled by default, but we can discuss if it should be the opposite.
* pw.x cp.x and all utilities should notice no difference
* some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2
is very easy, so this should be no big issue
* starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type
and feed it to write_upf woutine in upf_module (Modules/upf.f90)
* extensive use of iotk
I have tried to make the new format as self contained as possible, e.g. there should be
minimal need for post-processing after the data is read, no more reconstruction of known
quantities, and no more odd syntax to save negligible quantity of space. Also the human
readable section is a bit richer, all the rest is more machine readable.
I hope this will not cause any throuble, and tried really hard to, all examples and all
tests works as fine as before and gives (what really looks like) the same results.
Other changes that I needed to make:
* radial grids are now allocatable, they management is a bit less of a hack too
* paw and uspp augmentation are stored in the same place
* paw print total all-electron energy if all atoms are paw, not very useful, but nice
* most of the pseudopotential-writing reading files have been renamed to some more
logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3
* paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type
module take ages to recompile it was awkward to leave it there).
PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw
pseudopotentials in the pseudo/ directory.
I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW
pseudopotential requires no option at all). PAW generation examples should be updated.
A lot of small bugfixes here & there mostly uninitialized variables or unallocated
pointers used as subrotuine arguments.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4769 c92efa57-630b-4861-b058-cf58834340f0
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
routines, actually results should be the same, and execution time should be
a lot shorter.
* each atom type now integrated to a different max(l)
* max(l) tuned in order to exclude the non local channel of pseudo-
potential, if it's empty
* several implementation optimization
* all occurences of ALLOCATABLE changed to POINTER inside derived types
* added original Bloechl shape for augmentation charge, at the moment it
is not useful but if someone wants to implement analylitical correction
to overlaps...
* PAW now uses UPF format, the format is still being tested: it will
probably change a bit in the near future
* as a consequence radial grids are now pointed from upf type and can be
updated directly in read_upf, upf_to_internal don't have to set the grid
anymore (at the moment only for pseudos read from upf files)
* added a non-destructive check for abs(zeta)>1. in vxc_t
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4449 c92efa57-630b-4861-b058-cf58834340f0
cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there.
Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be
used for US too; is it worth the hassle?)
Minor changes in paw_symmetrize (added parallel) and paw_newd.
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4431 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
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
memory usage. A similar trick could be used for pfunc and ptfunc too (and
for ultrasoft's qfunc), but it requires a bit more time.
Minimal fix in run_example.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4258 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
Ultrasoft PPs, merged into a single index. The logic of the index
should be the same as for the other USPP_related variables. Tested
for UPF format, should work for old van and rrkjus formats as well,
but I haven't tested it (tests very welcome).
Why? with default static dimensions, qfunc took 40Mb. Some compilers
(e.g. g95) store a copy of statically dimensioned arrays in objects
and executables, so 'make all' produced *.x for 1Gb or so ...
Apart from this, wasting nonscalable memory should be avoided anyway
in massively parallel machines.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3506 c92efa57-630b-4861-b058-cf58834340f0
unless you add -DUSE_SPLINES to DFLAGS in your make.sys. Magnetic response
slightly improved by splines. By D. Ceresoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3394 c92efa57-630b-4861-b058-cf58834340f0
__OLDPUNCH is defined. The norm-conserving phonon code should work, but
the USPP case doesn't, and likely many postprocessings as well.
Workaround for ifort crashes in gradcorr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2710 c92efa57-630b-4861-b058-cf58834340f0
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
time, both in CP and in PW: nqlc read from file is set to 2*lmax+1
but lmax may be larger than the max l in beta functions
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1652 c92efa57-630b-4861-b058-cf58834340f0
1) f_defs.h for definitions to be included in FORTRAN files ONLY
2) c_defs.h for definitions to be included in C files ONLY
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
new module uspp_param, shared between PW and CP (in file Modules/uspp.f90)
The flag newpseudo is no longer used to decide whether states with oc=0 are
bound or not: for those states, and only for the old RRKJ format, oc is set
to a negative value, and this signals that they are not bound. Not elegant
but simpler than it used to be. The converter to UPF format did not include
those states anyway. Beware unexpected side effects!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@914 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
giannozz