- Many ortho auxiliary functions (tauset, rhoset, sigset, calphi, updatc)
are now in common between FPMD/CP, and moved to module ortho_base.f90
- In FPMD, three index vectors, related to real space like charge and potential
have been substituted with single index vector like in CP, for compatibility
and efficiency.
- Bug fix in pwtools/matdyn.f90 a logical variable was used in place of a
character variable
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2694 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
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
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
added example for phonon DOS; version number updated to 2.1 (PG)
Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 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
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
over processors; various calls to setv removed
Second occurrence of wsinit and wsweight removed
Unit number cleanup (solves problem with conflicting units)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@329 c92efa57-630b-4861-b058-cf58834340f0
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell
new common module ions_base with ionic basic variables
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@247 c92efa57-630b-4861-b058-cf58834340f0
small change in input.f90 to allow use of debugger
Do not (yet) use UPF format to write PPs in restart file:
other types of PP will not work
Example added, example documentation and PP in UPF format updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@19 c92efa57-630b-4861-b058-cf58834340f0
giannozz