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quantum-espresso/NMR_new
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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
..
test_epr Test g-tensor calculation: CN molecule (radical). 2006-06-28 12:54:31 +00:00
test_nmr Test NMR calculations: Si (fcc), Si 8-atoms cubic, SiC (fcc). 2006-06-28 12:53:46 +00:00
Makefile Variables read in module pres_ai_mod have been added to input_parameters: 2006-12-12 15:35:11 +00:00
apply_p.f90 This is the new version of the magnetic response code. It's been 2006-06-28 12:52:11 +00:00
apply_vel.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
biot_savart.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
ch_psi_all.f90 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
compute_sigma_bare.f90 Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a, 2006-10-03 19:26:15 +00:00
compute_u_kq.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
g_tensor_crystal.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
greenfunction.f90 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
h_psiq.f90 More miscellanous cleanup from Axel: 2006-12-12 11:02:09 +00:00
init_us_2_no_phase.f90 Added spline interpolation of the pseudopotentials. Disabled by default, 2006-09-15 09:06:15 +00:00
j_para.f90 This is the new version of the magnetic response code. It's been 2006-06-28 12:52:11 +00:00
magn_main.f90 This is the new version of the magnetic response code. It's been 2006-06-28 12:52:11 +00:00
make.depend make.depend in NMR_new (by D. Ceresoli) 2006-09-22 13:38:25 +00:00
nmr_module.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
stop_code.f90 This is the new version of the magnetic response code. It's been 2006-06-28 12:52:11 +00:00
suscept_crystal.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
sym_cart_tensor.f90 This is the new version of the magnetic response code. It's been 2006-06-28 12:52:11 +00:00
symmetrize_field.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
test_sum_rule.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
write_tensor_field.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00