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quantum-espresso
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8 Commits

Author SHA1 Message Date
Riccardo Bertossa b2115aa54d changed format es24.15 -> es24.15e3 in xml writer. 
in gfortran 12.2.0 the code:

program pippo
      integer, parameter :: dp = selected_real_kind(16)
      real(dp) :: t(3)
      real(dp) :: m(3,3)

      t=(/ 1.445e-108_dp/23.0_dp, 73.3_dp, 1.2e-87_dp /)
      write( *, '(1p3es24.15)' ) t
      write( *, '(2p3es24.15e3)' ) t
      write( *, '(1pes24.15)') t(1)
      write( *, '(1pes24.15e3)') t(1)

      m=0.0_dp
      m(2,2)=3.456e-200_dp
      m(3,1)=1.234e300_dp
      write(*, '(1p3es24.15)') m
      write(*, '(1p3es24.15e3)') m

end program pippo

produces the output
   6.282608695652174-110   7.330000000000000E+01   1.200000000000000E-87
  6.282608695652174E-110  7.330000000000000E+001  1.200000000000000E-087
   6.282608695652174-110
  6.282608695652174E-110
   0.000000000000000E+00   0.000000000000000E+00   1.234000000000000+300
   0.000000000000000E+00   3.456000000000000-200   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
  0.000000000000000E+000  0.000000000000000E+000  1.234000000000000E+300
  0.000000000000000E+000  3.456000000000000E-200  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000

please note that the 'E' is missing for the tinier double precision floating point numbers
this was causing error in the parsing of the XML
 2023-05-16 09:51:07 +02:00
Paolo Giannozzi 76522f7b65 Check that file opened with xml_openfile is writable 2022-07-12 19:35:06 +02:00
Ye Luo a392ef3159 Put xml and fox replacement in a separate target. 2022-07-10 12:32:11 -05:00
Paolo Giannozzi d6fbcf415d Compatibility with GIPAW, simplification 2022-01-28 17:23:52 +01:00
Paolo Giannozzi f757eefee0 Some more xml tweaking 2022-01-27 15:24:19 +01:00
Paolo Giannozzi 9b88d336b8 Added missing space between numbers 2022-01-23 22:04:17 +01:00
Paolo Giannozzi 230a6af81b Make xml file produced by wxml almost identical to the one produced by FoX 2022-01-22 14:48:35 +01:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00