quantum-espresso/PWCOND
giannozz 3a98e2d9d4 More patches from Axel:
- correct an unquoted string (iosys) in PW/input.f90:483
(this was the cause of tonight compilation failere)
- correct a few incorrect format strings
- make more use of the constants module and thus
  provide more consistent units. NOTE, this has some
  numerical changes in the outputs, as in some places
  rather low precision and inconsistent numbers were
  used for unit conversion.
- convert all(?) single precision constants to double
  using the attached little perl program.
  exceptions: efermi.f90 (as it is supposed to be rewritten
  anyways), plotbands.f90 (it uses single precision everywhere,
  which may result in saving a significant amount of memory,
  so i converted the two double precision constants to single).
Unused routine 'set_fft_grid' removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
2006-12-14 08:53:47 +00:00
..
Makefile Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT 2006-10-25 15:35:53 +00:00
allocate_cond.f90 Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT 2006-10-25 15:35:53 +00:00
bessj.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compbs.f90 Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT 2006-10-25 15:35:53 +00:00
compbs_2.f90 Several arrays with zero dimension are not allocated in the free electrons 2006-10-16 15:25:42 +00:00
cond_out.f90 Small change: stdout used everywhere in pwcond. 2006-05-15 07:57:15 +00:00
condcom.f90 Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT 2006-10-25 15:35:53 +00:00
condmain.f90 Program for complex bands and conductance calculation. 2003-09-24 10:03:55 +00:00
do_cond.f90 Write_states now writes also the charge of spinor wavefunctions. 2006-10-26 13:52:15 +00:00
eigenchnl.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
form_zk.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
four.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
free_mem.f90 Several arrays with zero dimension are not allocated in the free electrons 2006-10-16 15:25:42 +00:00
gep_x.f90 Cleanup of obsolete stuff 2005-10-04 14:08:10 +00:00
gramsh.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hev_ab.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init_cond.f90 Small change: stdout used everywhere in pwcond. 2006-05-15 07:57:15 +00:00
init_gper.f90 Experimental feature: pwcond is used to calculate the propagating Bloch states 2006-10-18 15:37:43 +00:00
init_orbitals.f90 Bug fix: pwcond was not working with multi-projector norm conserving 2006-11-04 15:05:20 +00:00
integrals.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
jbloch.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
kbloch.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
local.f90 More patches by Axel: all occurrences of "index" replaced by "idx". 2006-12-01 14:41:55 +00:00
local_set.f90 Modified the transmission code PWCOND so that now it works 2005-01-28 17:10:20 +00:00
make.depend More patches from Axel: 2006-12-14 08:53:47 +00:00
poten.f90 Small change: stdout used everywhere in pwcond. 2006-05-15 07:57:15 +00:00
print_clock_pwcond.f90 pwcond can now deal with spinor wavefunctions and with 2004-11-01 09:26:40 +00:00
rotproc.f90 MPI_REAL8 => MPI_DOUBLE_PRECISION 2006-09-21 10:32:04 +00:00
save_cond.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
scatter_forw.f90 Missing check in previous commit. 2006-10-18 16:04:07 +00:00
summary_band.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
summary_tran.f90 Modified the transmission code PWCOND so that now it works 2005-01-28 17:10:20 +00:00
sunitary.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
transmit.f90 Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT 2006-10-25 15:35:53 +00:00
write_states.f90 Write_states now writes also the charge of spinor wavefunctions. 2006-10-26 13:52:15 +00:00