(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
Modules/functionals.f90 and flib/functionals.f90 and lsda_functionals.f90
Duplicated routine dmxc.f90 removed. Atomic code does not depend any
longer on PH/.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2551 c92efa57-630b-4861-b058-cf58834340f0
If ibrav=0 ph.x write also at(3,3) and symm_type and so do q2.x and matdyn.x
It could actually be simpler to always write/read at(3,3) and symm_type and
forget about ibrav and celldm ...
latgen modified so that it deals properly with ibrav=0 case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2543 c92efa57-630b-4861-b058-cf58834340f0
charges are computed in real space only in spheres around the atoms and
these patches are added to rho on the dense fft grid.
Affected routines: addusdens and newd.
Should scale linearly with system size, as opposed to the quadratic
scaling of the G-space implentation.
Experimental version:
- no forces nor stress yet.
- parallel version to be tested
- not to mention phonon and the other codes ...
DISCLAIMER
There are accuracy issues to be understood better, we may need properly
modifies pseudopotentials in order to avoid (or reduce) errors when
ecutrho is still insufficient to describe all Fourier components of the
augmentation charge.
In this case (that is nearly always) also the usal G-space has errors
(negative charges for molecules and surfaces, for instance) but they are
usually small and we are used to live with them.
Some experience is needed to understand the relevance of the error related
to R-space augmentation charges.
CP has R-space augmentation with small-boxes.
They also produce some different, usually small, errors.
I think (I may be wrong) this is the origin of the fact that sometime PWscf
and CP total energies are not exactly the same.
SdG and Antonio Suriano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2531 c92efa57-630b-4861-b058-cf58834340f0
The idea is that module funct contains data defining the DFT functional in use
and a number of functions and subroutines to manage them.
Data are PRIVATE and are (shuold be) accessed and set only by function calls.
Basic drivers to compute XC quantities are also included.
It should be the main place where definitions for and calculation of xc
functionals are centralized.
In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2411 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
A file containing information on the q-point grid is written by ph.x
and read by q2r.x, thus making the process less clumsy
The phonon code does not restart automatically any longer unless instructed
to do so by setting input variable "recover"
Misc cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2039 c92efa57-630b-4861-b058-cf58834340f0
- core charge, same module between CPV and FPMD
- Makefile: added dependency between "mods" and "libiotk"
- Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1995 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
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****
Stefano and Antonio
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
giannozz