and yield comparable results, at least with gaussian broadening
(PDOS with tetrahedra still not implemented)
Beware changes in input and possible problems.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1030 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
is now the default. Moreover, if the wf_collect flag (in the control namelist)
is true, it collects all wave functions and store them in the same file.
The phonon and postprocessing codes can handle this new .save file.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@864 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
- ^M removed from pseudo files
- wavefunctions arrais moved to module
wavefunctions_module, common to all codes
this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
added to lib/lapack.f lib/lapack_ibm.f
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
Minor cleanup. Band plotting may output data in xmgr-readable format
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@327 c92efa57-630b-4861-b058-cf58834340f0
giannozz