[Wien] compilation problems in the new pes module

[Pavel Ondračka]

Dear Wien2k mailing list,
I'm interested in the new pes module. Unfortunately, the compilation of
the module faces some problems with gfortran, specifically:

-------------

pes.f:114:19:

         read (*,'(I)') database
                   1
Error: Nonnegative width required in format string at (1)
pes.f:146:21:

           read (*,'(i)') scheme
                     1
Error: Nonnegative width required in format string at (1)

- This is nonstandard behavior, looking at the expected values it
should be probably I1 in both cases

------------

pes.f:235:39:

            500 format(A,A16,2x,A16,2x,<7>(A16,2x))
                                       1
Error: Unexpected element ‘<’ in format string at (1)
pes.f:239:42:

             600 format(f16.8,2x,e16.8,2x,<7>(e16.8,2x))
                                          1
Error: Unexpected element ‘<’ in format string at (1)
ind_p.f:39:26:

               100 format(<15>A1)
                          1
Error: Unexpected element ‘<’ in format string at (1)
optimize_charge.f:239:21:

         1013 FORMAT(<3>A15)
                     1
Error: Unexpected element ‘<’ in format string at (1)

 - Another nonstandard ifort specific stuff. Since the value is
constant the brackets are not needed anyway.

------------

pes.f:266:22:

       800 format(4x,I)
                      1
Error: Non-negative width required in format string at (1)
optimize_charge.f:64:25:

      1001 FORMAT(3x,A1,I)
                         1
Error: Nonnegative width required in format string at (1)
read_dos.f:41:21:

     301 FORMAT (7x,I)
                     1
Error: Nonnegative width required in format string at (1)
read_dos.f:44:45:

      400 format(4x,f10.5,10x,i3,10x,i8,20x,f)
                                             1
Error: Nonnegative width required in format string at (1)

- No idea here about the required width, but needs to be set too.

------------

pes.f:279:26:

      if((ERROR.eq.0).AND.(STR.eq.'#')) then
                          1
Error: Operands of comparison operator ‘.eq.’ at (1) are
INTEGER(4)/CHARACTER(1)

-It looks like the STR is undefined, probably a typo (did author want
STTR in the comparison)?

------------

read_dos.f:51:36:

                   600 format(f10.5,<n_clmn>f14.8)
                                    1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:46:25:

              200 format(<j-1>A1)
                         1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:50:25:

              300 format(<m-j>A1)
                         1
Error: Unexpected element ‘<’ in format string at (1)

- Can be rewritten with combination of internal output and string
formats.

for example:
write(Anumber,200)(temp(l),l=1,k-1)
200 format(<j-1>A1)

should be equivalent to

character(len=10) :: frmt
write(frmt,'("(",I0,"A1)")') j-1
write(Anumber,frmt)(temp(l),l=1,k-1)

------------

optimize_charge.f:103:9:

       IF(PCHECK(j).EQ. .FALSE.)THEN
         1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
optimize_charge.f:329:12:

         IF (CHECK.EQ..FALSE.) THEN
            1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
read_database2.f:68:5:

  if (data_exist.eq..false.)then
     1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.

- Use .eqv. as suggested.

-------------

SPLINE.f:15:14:

    call  setup(p0, p1, p2, p3, delta_x,X,F,N,strt,stp,J,interpolation)
              1
Error: Explicit interface required for ‘setup’ at (1): allocatable
argument

- No idea here :-(

-------------

read_int.f:18:25:

              read(22,100),ndos
                         1
Warning: Legacy Extension: Comma before i/o item list at (1)

Find_p.f:66:65:

                           write(output_names(output_counter),500)
,aname(m),composition(m,n),m
                                                                 1
Warning: Legacy Extension: Comma before i/o item list at (1)

- Some unrelated harmless easy to fix warnings.
-------------

Most of the fixes are probably obvious except the missing length for
the read formats, where the proper fix requires some knowledge about
the input structuring and also the "Explicit interface required" stuff.

Best regards
Pavel