[CP2K-user] [CP2K:14537] Compilation error for version 8.1

Tiziano Müller tiziano... at chem.uzh.ch
Wed Jan 13 17:36:18 UTC 2021
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Hi Mauro,

it is somewhat strange that it starts to fail at that point you 
mentioned earlier.
If it is a general problem with the compiler I would have expected it to 
fail much earlier (especially since DBCSR uses more advanced Fortran 
features than that part of the code).

Check here whether your compiler version is supported:
   https://www.cp2k.org/dev:compiler_support

Best,
Tiziano

On 1/13/21 5:43 PM, Mauro Sgroi wrote:
> Dear Tiziano,
> I corrected the parallel flag and installed scalapack. I recompiled 
> after a realclean.
> But the error is still the same.
> Have you any suggestion? Maybe the compiler version?
> 
> Thanks a lot and best regards,
> Mauro.
> 
> 
> Il giorno mercoledì 13 gennaio 2021 alle 16:34:48 UTC+1 
> tiz... at chem.uzh.ch ha scritto:
> 
>     Hi Mauro,
> 
>     well, running an MPI-parallel CP2K without ScaLAPACK is untested and
>     whether an MPI-parallel CP2K without ScaLAPACK makes sense at all
>     depends on your use case. Besides, if you have been building CP2K
>     before
>     without `-D__parallel` and running that with `mpirun` in parallel then
>     you have been wasting CPU time since CP2K was actually not running in
>     parallel.
> 
>     Please note that the flags are case-sensitive (I see `__Parallel` in
>     your flags, rather than `__parallel`) . Also, a CP2K build starts with
>     building the DBCSR library first, hence what you posted below is not
>     the
>     complete build log or you did not run `... realclean` beforehand as
>     suggested.
> 
>     Best,
>     Tiziano
> 
>     On 1/13/21 4:17 PM, Mauro Sgroi wrote:
>      > Dear Tiziano,
>      > I modified the flags as suggested. Regarding Scalapack, since it
>     gave me
>      > some problems, I'm not using it. CP2K version 7.1 compiles also
>     with no
>      > scalapack on my system.
>      > Is scalapack mandatory?
>      >
>      > The errors that I'm getting are reported below. Thanks a lot for
>     the help.
>      > Mauro.
>      >
>      > Discovering programs ...
>      > make -C /home/sgroi/apps/cp2k-8.1/exts/dbcsr -f .cp2k/Makefile \
>      >    INCLUDEMAKE=/home/sgroi/apps/cp2k-8.1/arch/cygwin_lib.exe \
>      >    LIBDIR=/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/exts/dbcsr \
>      >    OBJDIR=/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr \
>      >    ACC="" \
>      >    ACCFLAGS=""
>      > Removing stale archives for exe ...
>      > Removing stale archives ...
>      > Resolving dependencies ...
>      > Resolving dependencies for exe ...
>      > echo git:0b61f2f > "/home/sgroi/apps/cp2k-8.1/obj/git-ref.tmp"
>      > Updating archive
>      > /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
>      > ar: creating
>     /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
>      > Updating archive
>     /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
>      > ar: creating
>     /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
>      > /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
>      > /home/sgroi/apps/cp2k-8.1/src/atom_xc.F atom_xc.F90
>      > /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F
>      > semi_empirical_int_ana.F90
>      > mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form
>      > -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
>      > -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none
>     -fbacktrace
>      > -fimplicit-none  -I/usr/include  -I/usr/local/include
>      > -I/usr/local/include -I/usr/local/include
>      > -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
>      > 16:14:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
>      > -D__COMPILE_REVISION="\"git:0b61f2f\""
>      > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
>      > -D__SHORT_FILE__="\"atom_xc.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/'
>      > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
>     atom_xc.F90
>      > mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form
>      > -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
>      > -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none
>     -fbacktrace
>      > -fimplicit-none  -I/usr/include  -I/usr/local/include
>      > -I/usr/local/include -I/usr/local/include
>      > -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
>      > 16:14:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
>      > -D__COMPILE_REVISION="\"git:0b61f2f\""
>      > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
>      > -D__SHORT_FILE__="\"semi_empirical_int_ana.F\""
>      > -I'/home/sgroi/apps/cp2k-8.1/src/'
>      > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
>      > semi_empirical_int_ana.F90
>      > /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
>      > /home/sgroi/apps/cp2k-8.1/src/qs_kind_types.F qs_kind_types.F90
>      > mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form
>      > -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
>      > -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none
>     -fbacktrace
>      > -fimplicit-none  -I/usr/include  -I/usr/local/include
>      > -I/usr/local/include -I/usr/local/include
>      > -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
>      > 16:14:07 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
>      > -D__COMPILE_REVISION="\"git:0b61f2f\""
>      > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
>      > -D__SHORT_FILE__="\"qs_kind_types.F\""
>      > -I'/home/sgroi/apps/cp2k-8.1/src/'
>      > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
>      > qs_kind_types.F90
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:19:0:
>      >
>      >    19 | SUBROUTINE check_rotmat_der(sepi, sepj, rjiv, ij_matrix,
>     do_invert)
>      >       |
>      > Error: Unclassifiable statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>      >
>      >    39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
>      >       |       1
>      > Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘rotmat_create’ at (1) conflicts with the symbol at
>     (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:29:16:
>      >
>      >    29 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:44:49:
>      >
>      >    44 |    NULLIFY (matrix_m, matrix_p, matrix_n, matrix)
>      >       |                                                 1
>      > Error: Unexpected NULLIFY statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:45:31:
>      >
>      >    45 |    CALL rotmat_create(matrix_p)
>      >       |                               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:46:31:
>      >
>      >    46 |    CALL rotmat_create(matrix_m)
>      >       |                               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:47:31:
>      >
>      >    47 |    CALL rotmat_create(matrix_n)
>      >       |                               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:48:17:
>      >
>      >    48 |    dx = 1.0E-6_dp
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:49:14:
>      >
>      >    49 |    imap(1) = 1
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:50:14:
>      >
>      >    50 |    imap(2) = 2
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:51:14:
>      >
>      >    51 |    imap(3) = 3
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:52:22:
>      >
>      >    52 |    IF (do_invert) THEN
>      >       |                      1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:53:17:
>      >
>      >    53 |       imap(1) = 3
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:54:17:
>      >
>      >    54 |       imap(2) = 2
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:55:17:
>      >
>      >    55 |       imap(3) = 1
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:56:6:
>      >
>      >    56 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:58:35:
>      >
>      >    58 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:59:14:
>      >
>      >    59 |    DO j = 1, 3
>      >       |              1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:60:16:
>      >
>      >    60 |       x = 0.0_dp
>      >       |                1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:61:21:
>      >
>      >    61 |       x(imap(j)) = dx
>      >       |                     1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:62:17:
>      >
>      >    62 |       DO i = 1, 2
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:63:39:
>      >
>      >    63 |          IF (i == 1) matrix => matrix_p
>      >       |                                       1
>      > Error: Unexpected simple IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:64:39:
>      >
>      >    64 |          IF (i == 2) matrix => matrix_m
>      >       |                                       1
>      > Error: Unexpected simple IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:65:41:
>      >
>      >    65 |          r0 = rjiv + (-1.0_dp)**(i - 1)*x
>      >       |                                         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:66:38:
>      >
>      >    66 |          r = SQRT(DOT_PRODUCT(r0, r0))
>      >       |                                      1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:67:95:
>      >
>      >    67 |          CALL rotmat(sepi, sepj, r0, r, matrix,
>      > do_derivatives=.FALSE., debug_invert=do_invert)
>      >       |
>      >                                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:68:9:
>      >
>      >    68 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:70:70:
>      >
>      >    70 |       matrix_n%sp_d(j, :, :) = (matrix_p%sp -
>      > matrix_m%sp)/(2.0_dp*dx)
>      >       |
>      >       1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:71:17:
>      >
>      >    71 |       DO i = 1, 3
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:72:20:
>      >
>      >    72 |          DO k = 1, 3
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:73:100:
>      >
>      >    73 |             IF (.NOT. check_value(matrix_n%sp_d(j, k, i),
>      > ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
>      >       |
>      >                                     1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:74:97:
>      >
>      >    74 |                WRITE (*, *) "ERROR for SP rotation matrix
>      > derivative SP(j,k,i), j,k,i::", j, k, i
>      >       |
>      >                                  1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:75:59:
>      >
>      >    75 |                CPABORT("")
>      >       |                                                           1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:76:15:
>      >
>      >    76 |             END IF
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:77:12:
>      >
>      >    77 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:78:9:
>      >
>      >    78 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:80:73:
>      >
>      >    80 |       matrix_n%pp_d(j, :, :, :) = (matrix_p%pp -
>      > matrix_m%pp)/(2.0_dp*dx)
>      >       |
>      >          1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:81:17:
>      >
>      >    81 |       DO i = 1, 3
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:82:20:
>      >
>      >    82 |          DO k = 1, 3
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:83:23:
>      >
>      >    83 |             DO l = 1, 6
>      >       |                       1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:84:109:
>      >
>      >    84 |                IF (.NOT. check_value(matrix_n%pp_d(j, l,
>     k, i),
>      > ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
>      >       |
>      >                                              1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:85:107:
>      >
>      >    85 |                   WRITE (*, *) "ERROR for PP rotation matrix
>      > derivative PP(j,l,k,i), j,l,k,i::", j, l, k, i
>      >       |
>      >                                            1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:86:62:
>      >
>      >    86 |                   CPABORT("")
>      >       |                                                         
>          1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:87:18:
>      >
>      >    87 |                END IF
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:88:15:
>      >
>      >    88 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:89:12:
>      >
>      >    89 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:90:9:
>      >
>      >    90 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:92:40:
>      >
>      >    92 |       IF (sepi%dorb .OR. sepj%dorb) THEN
>      >       |                                        1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:94:73:
>      >
>      >    94 |          matrix_n%sd_d(j, :, :) = (matrix_p%sd -
>      > matrix_m%sd)/(2.0_dp*dx)
>      >       |
>      >          1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:95:20:
>      >
>      >    95 |          DO i = 1, 5
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:96:23:
>      >
>      >    96 |             DO k = 1, 5
>      >       |                       1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:97:103:
>      >
>      >    97 |                IF (.NOT. check_value(matrix_n%sd_d(j, k, i),
>      > ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
>      >       |
>      >                                        1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:98:100:
>      >
>      >    98 |                   WRITE (*, *) "ERROR for SD rotation matrix
>      > derivative SD(j,k,i), j,k,i::", j, k, i
>      >       |
>      >                                     1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:99:62:
>      >
>      >    99 |                   CPABORT("")
>      >       |                                                         
>          1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:100:18:
>      >
>      >   100 |                END IF
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:101:15:
>      >
>      >   101 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:102:12:
>      >
>      >   102 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:104:76:
>      >
>      >   104 |          matrix_n%pd_d(j, :, :, :) = (matrix_p%pd -
>      > matrix_m%pd)/(2.0_dp*dx)
>      >       |
>      >             1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:105:20:
>      >
>      >   105 |          DO i = 1, 3
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:106:23:
>      >
>      >   106 |             DO k = 1, 5
>      >       |                       1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:107:27:
>      >
>      >   107 |                DO l = 1, 15
>      >       |                           1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:108:112:
>      >
>      >   108 |                   IF (.NOT. check_value(matrix_n%pd_d(j,
>     l, k,
>      > i), ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
>      >       |
>      >                                                 1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:109:110:
>      >
>      >   109 |                      WRITE (*, *) "ERROR for DP rotation
>     matrix
>      > derivative DP(j,l,k,i), j,l,k,i::", j, l, k, i
>      >       |
>      >                                               1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:110:66:
>      >
>      >   110 |                      CPABORT("")
>      >       |                                                         
>              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:111:21:
>      >
>      >   111 |                   END IF
>      >       |                     1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:112:18:
>      >
>      >   112 |                END DO
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:113:15:
>      >
>      >   113 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:114:12:
>      >
>      >   114 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:116:76:
>      >
>      >   116 |          matrix_n%dd_d(j, :, :, :) = (matrix_p%dd -
>      > matrix_m%dd)/(2.0_dp*dx)
>      >       |
>      >             1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:117:20:
>      >
>      >   117 |          DO i = 1, 5
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:118:23:
>      >
>      >   118 |             DO k = 1, 5
>      >       |                       1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:119:27:
>      >
>      >   119 |                DO l = 1, 15
>      >       |                           1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:120:112:
>      >
>      >   120 |                   IF (.NOT. check_value(matrix_n%dd_d(j,
>     l, k,
>      > i), ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
>      >       |
>      >                                                 1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:121:110:
>      >
>      >   121 |                      WRITE (*, *) "ERROR for DD rotation
>     matrix
>      > derivative DD(j,l,k,i), j,l,k,i::", j, l, k, i
>      >       |
>      >                                               1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:122:66:
>      >
>      >   122 |                      CPABORT("")
>      >       |                                                         
>              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:123:21:
>      >
>      >   123 |                   END IF
>      >       |                     1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:124:18:
>      >
>      >   124 |                END DO
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:125:15:
>      >
>      >   125 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:126:12:
>      >
>      >   126 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:127:9:
>      >
>      >   127 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:128:6:
>      >
>      >   128 |    END DO
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:129:32:
>      >
>      >   129 |    CALL rotmat_release(matrix_p)
>      >       |                                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:130:32:
>      >
>      >   130 |    CALL rotmat_release(matrix_m)
>      >       |                                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:131:32:
>      >
>      >   131 |    CALL rotmat_release(matrix_n)
>      >       |                                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:132:3:
>      >
>      >   132 | END SUBROUTINE check_rotmat_der
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>      >
>      >    39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
>      >       |       1
>      > Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:32:7:
>      >
>      >    32 |    USE semi_empirical_int_arrays,       ONLY: &
>      >       |       1
>      > Error: Symbol ‘indexb’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:46:
>      >
>      >   156 |    USE semi_empirical_int_num, ONLY: terep_num
>      >       |                                              1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>      >
>      >    39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
>      >       |       1
>      > Error: Symbol ‘rot_2el_2c_first’ at (1) conflicts with the symbol
>     at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:165:16:
>      >
>      >   165 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:166:51:
>      >
>      >   166 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:167:51:
>      >
>      >   167 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rijv
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:168:61:
>      >
>      >   168 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:169:53:
>      >
>      >   169 |    LOGICAL, INTENT(IN)                      :: invert
>      >       |                                                     1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:170:55:
>      >
>      >   170 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:171:53:
>      >
>      >   171 |    INTEGER, INTENT(IN)                      :: ii, kk
>      >       |                                                     1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:173:51:
>      >
>      >   173 |       INTENT(IN)                             :: v_d
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:175:41:
>      >
>      >   175 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:178:50:
>      >
>      >   178 |    REAL(KIND=dp), DIMENSION(491)            :: rep
>      >       |                                                  1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:179:51:
>      >
>      >   179 |    LOGICAL, DIMENSION(45, 45)               :: logv
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:180:60:
>      >
>      >   180 |    REAL(KIND=dp), DIMENSION(45, 45)         :: v_n, v_p, v_m
>      >       |                                                            1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:182:58:
>      >
>      >   182 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:183:49:
>      >
>      >   183 |    REAL(KIND=dp)                            :: dx, r,
>     r0(3), x(3)
>      >       |                                                 1
>      > Error: Symbol ‘dx’ at (1) already has basic type of REAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:184:53:
>      >
>      >   184 |    TYPE(rotmat_type), POINTER               :: matrix
>      >       |                                                     1
>      > Error: Symbol ‘matrix’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:185:51:
>      >
>      >   185 |    INTEGER                                  :: imap(3),
>     i, j,
>      > k, limkl
>      >       |                                                   1
>      > Error: Symbol ‘imap’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:187:19:
>      >
>      >   187 |    NULLIFY (matrix)
>      >       |                   1
>      > Error: Unexpected NULLIFY statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:188:17:
>      >
>      >   188 |    dx = 1.0E-6_dp
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:189:14:
>      >
>      >   189 |    imap(1) = 1
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:190:14:
>      >
>      >   190 |    imap(2) = 2
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:191:14:
>      >
>      >   191 |    imap(3) = 3
>      >       |              1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:192:19:
>      >
>      >   192 |    IF (invert) THEN
>      >       |                   1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:193:17:
>      >
>      >   193 |       imap(1) = 3
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:194:17:
>      >
>      >   194 |       imap(2) = 2
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:195:17:
>      >
>      >   195 |       imap(3) = 1
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:196:6:
>      >
>      >   196 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:197:25:
>      >
>      >   197 |    limkl = indexb(kk, kk)
>      >       |                         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:199:35:
>      >
>      >   199 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:200:14:
>      >
>      >   200 |    DO j = 1, 3
>      >       |              1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:201:16:
>      >
>      >   201 |       x = 0.0_dp
>      >       |                1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:202:21:
>      >
>      >   202 |       x(imap(j)) = dx
>      >       |                     1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:203:17:
>      >
>      >   203 |       DO i = 1, 2
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:204:41:
>      >
>      >   204 |          r0 = rijv + (-1.0_dp)**(i - 1)*x
>      >       |                                         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:205:38:
>      >
>      >   205 |          r = SQRT(DOT_PRODUCT(r0, r0))
>      >       |                                      1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:207:35:
>      >
>      >   207 |          CALL rotmat_create(matrix)
>      >       |                                   1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:208:92:
>      >
>      >   208 |          CALL rotmat(sepi, sepj, r0, r, matrix,
>      > do_derivatives=.FALSE., debug_invert=invert)
>      >       |
>      >                             1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:211:93:
>      >
>      >   211 |          CALL terep_num(sepi, sepj, r, rep,
>     se_taper=se_taper,
>      > se_int_control=se_int_control)
>      >       |
>      >                              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:213:25:
>      >
>      >   213 |          IF (i == 1) THEN
>      >       |                         1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:215:53:
>      >
>      >   215 |                                   v_p, lgrad=.FALSE.)
>      >       |                                                     1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:216:12:
>      >
>      >   216 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:217:25:
>      >
>      >   217 |          IF (i == 2) THEN
>      >       |                         1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:219:53:
>      >
>      >   219 |                                   v_m, lgrad=.FALSE.)
>      >       |                                                     1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:220:12:
>      >
>      >   220 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:221:36:
>      >
>      >   221 |          CALL rotmat_release(matrix)
>      >       |                                    1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:222:9:
>      >
>      >   222 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:224:18:
>      >
>      >   224 |       DO i = 1, 45
>      >       |                  1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:225:24:
>      >
>      >   225 |          DO k = 1, limkl
>      >       |                        1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:227:59:
>      >
>      >   227 |             v_n(i, k) = (v_p(i, k) - v_m(i, k))/(2.0_dp*dx)
>      >       |                                                           1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:228:76:
>      >
>      >   228 |             IF (.NOT. check_value(v_d(j, i, k), v_n(i,
>     k), dx,
>      > 0.1_dp)) THEN
>      >       |
>      >             1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:229:97:
>      >
>      >   229 |                WRITE (*, *) "ERROR for  rot_2el_2c_first
>      > derivative V_D(j,i,k), j,i,k::", j, i, k
>      >       |
>      >                                  1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:230:60:
>      >
>      >   230 |                CPABORT("")
>      >       |                                                            1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:231:15:
>      >
>      >   231 |             END IF
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:232:12:
>      >
>      >   232 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:233:9:
>      >
>      >   233 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:234:6:
>      >
>      >   234 |    END DO
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:235:3:
>      >
>      >   235 | END SUBROUTINE rot_2el_2c_first_debug
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:255:52:
>      >
>      >   255 |    USE semi_empirical_int_num, ONLY: ssss_nucint_num
>      >       |                                                    1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:260:16:
>      >
>      >   260 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:261:51:
>      >
>      >   261 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:262:48:
>      >
>      >   262 |    REAL(dp), INTENT(IN)                     :: r
>      >       |                                                1
>      > Error: Symbol ‘r’ at (1) already has basic type of REAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:263:52:
>      >
>      >   263 |    REAL(dp), INTENT(IN)                     :: dssss
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:264:52:
>      >
>      >   264 |    INTEGER, INTENT(IN)                      :: itype
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:265:61:
>      >
>      >   265 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:266:58:
>      >
>      >   266 |    TYPE(se_taper_type), POINTER                :: se_taper
>      >       |                                                          1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:268:41:
>      >
>      >   268 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:271:81:
>      >
>      >   271 |    REAL(dp)                                 :: delta, nssss,
>      > od, rn, ssssm, ssssp
>      >       |
>      >                  1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:272:58:
>      >
>      >   272 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:274:20:
>      >
>      >   274 |    delta = 1.0E-8_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:275:20:
>      >
>      >   275 |    od = 0.5_dp/delta
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:276:17:
>      >
>      >   276 |    rn = r + delta
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:277:79:
>      >
>      >   277 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssp, itype,
>     se_taper,
>      > se_int_control)
>      >       |
>      >                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:278:17:
>      >
>      >   278 |    rn = r - delta
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:279:79:
>      >
>      >   279 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssm, itype,
>     se_taper,
>      > se_int_control)
>      >       |
>      >                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:280:29:
>      >
>      >   280 |    nssss = od*(ssssp - ssssm)
>      >       |                             1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:282:35:
>      >
>      >   282 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:283:59:
>      >
>      >   283 |    IF (.NOT. check_value(nssss, dssss, delta, 0.1_dp)) THEN
>      >       |                                                           1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:284:51:
>      >
>      >   284 |       WRITE (*, *) "ERROR for SSSS derivative SSSS"
>      >       |                                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:285:51:
>      >
>      >   285 |       CPABORT("")
>      >       |                                                   1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:286:6:
>      >
>      >   286 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:287:3:
>      >
>      >   287 | END SUBROUTINE check_dssss_nucint_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:307:52:
>      >
>      >   307 |    USE semi_empirical_int_num, ONLY: core_nucint_num
>      >       |                                                    1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:312:16:
>      >
>      >   312 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:313:51:
>      >
>      >   313 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:314:48:
>      >
>      >   314 |    REAL(dp), INTENT(IN)                     :: r
>      >       |                                                1
>      > Error: Symbol ‘r’ at (1) already has basic type of REAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:315:52:
>      >
>      >   315 |    REAL(dp), DIMENSION(10, 2), INTENT(IN)   :: dcore
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:316:52:
>      >
>      >   316 |    INTEGER, INTENT(IN)                      :: itype
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:317:61:
>      >
>      >   317 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:318:55:
>      >
>      >   318 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:320:41:
>      >
>      >   320 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:323:48:
>      >
>      >   323 |    INTEGER                                  :: i, j
>      >       |                                                1
>      > Error: Symbol ‘i’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:324:60:
>      >
>      >   324 |    REAL(dp)                                 :: delta, od, rn
>      >       |                                                            1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:325:66:
>      >
>      >   325 |    REAL(dp), DIMENSION(10, 2)               :: corem,
>     corep, ncore
>      >       |                                                         
>              1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:326:58:
>      >
>      >   326 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:328:20:
>      >
>      >   328 |    delta = 1.0E-8_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:329:20:
>      >
>      >   329 |    od = 0.5_dp/delta
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:330:17:
>      >
>      >   330 |    rn = r + delta
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:331:79:
>      >
>      >   331 |    CALL core_nucint_num(sepi, sepj, rn, corep, itype,
>     se_taper,
>      > se_int_control)
>      >       |
>      >                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:332:17:
>      >
>      >   332 |    rn = r - delta
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:333:79:
>      >
>      >   333 |    CALL core_nucint_num(sepi, sepj, rn, corem, itype,
>     se_taper,
>      > se_int_control)
>      >       |
>      >                1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:334:29:
>      >
>      >   334 |    ncore = od*(corep - corem)
>      >       |                             1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:336:35:
>      >
>      >   336 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:337:14:
>      >
>      >   337 |    DO i = 1, 2
>      >       |              1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:338:18:
>      >
>      >   338 |       DO j = 1, 10
>      >       |                  1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:339:77:
>      >
>      >   339 |          IF (.NOT. check_value(ncore(j, i), dcore(j, i),
>     delta,
>      > 0.1_dp)) THEN
>      >       |
>      >              1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:340:75:
>      >
>      >   340 |             WRITE (*, *) "ERROR for CORE derivative
>     CORE(j,i),
>      > j,i::", j, i
>      >       |
>      >            1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:341:57:
>      >
>      >   341 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:342:12:
>      >
>      >   342 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:343:9:
>      >
>      >   343 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:344:6:
>      >
>      >   344 |    END DO
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:345:3:
>      >
>      >   345 | END SUBROUTINE check_dcore_nucint_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:362:16:
>      >
>      >   362 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:363:69:
>      >
>      >   363 |    REAL(KIND=dp)                            :: num, ana,
>     thrs,
>      > minval
>      >       |
>      >      1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:364:53:
>      >
>      >   364 |    LOGICAL                                  :: passed
>      >       |                                                     1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:366:18:
>      >
>      >   366 |    passed = .TRUE.
>      >       |                  1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:368:58:
>      >
>      >   368 |    IF ((ABS(num) < minval) .AND. (ABS(ana) > minval)) THEN
>      >       |                                                          1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:369:50:
>      >
>      >   369 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs
>      >       |                                                  1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:370:63:
>      >
>      >   370 |    ELSE IF ((ABS(num) > minval) .AND. (ABS(ana) <
>     minval)) THEN
>      >       |                                                         
>           1
>      > Error: Unexpected ELSE IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:371:50:
>      >
>      >   371 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs
>      >       |                                                  1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:372:63:
>      >
>      >   372 |    ELSE IF ((ABS(num) < minval) .AND. (ABS(ana) <
>     minval)) THEN
>      >       |                                                         
>           1
>      > Error: Unexpected ELSE IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:374:12:
>      >
>      >   374 |       RETURN
>      >       |            1
>      > Error: Unexpected RETURN statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:375:6:
>      >
>      >   375 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:376:48:
>      >
>      >   376 |    IF (ABS((num - ana)/num*100._dp) > thrs) THEN
>      >       |                                                1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:377:51:
>      >
>      >   377 |       WRITE (*, *) ABS(num - ana)/num*100._dp, thrs
>      >       |                                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:378:22:
>      >
>      >   378 |       passed = .FALSE.
>      >       |                      1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:379:6:
>      >
>      >   379 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:380:25:
>      >
>      >   380 |    IF (.NOT. passed) THEN
>      >       |                         1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:381:39:
>      >
>      >   381 |       WRITE (*, *) "ANALYTICAL ::", ana
>      >       |                                       1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:382:39:
>      >
>      >   382 |       WRITE (*, *) "NUMERICAL  ::", num
>      >       |                                       1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:383:6:
>      >
>      >   383 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:384:3:
>      >
>      >   384 | END FUNCTION check_value
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:408:48:
>      >
>      >   408 |                                      drotnuc_num
>      >       |                                                1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:413:16:
>      >
>      >   413 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:414:51:
>      >
>      >   414 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:415:51:
>      >
>      >   415 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:416:52:
>      >
>      >   416 |    INTEGER, INTENT(IN)                      :: itype
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:417:61:
>      >
>      >   417 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:418:55:
>      >
>      >   418 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:420:56:
>      >
>      >   420 |       OPTIONAL                               :: e1b, e2a
>      >       |                                                        1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:422:58:
>      >
>      >   422 |       INTENT(IN), OPTIONAL                   :: de1b, de2a
>      >       |                                                          1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:424:41:
>      >
>      >   424 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:427:48:
>      >
>      >   427 |    INTEGER                                  :: i, j
>      >       |                                                1
>      > Error: Symbol ‘i’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:429:65:
>      >
>      >   429 |                                                lgrad,
>     check_value
>      >       |                                                         
>             1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:430:52:
>      >
>      >   430 |    REAL(dp)                                 :: delta
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:431:57:
>      >
>      >   431 |    REAL(KIND=dp), DIMENSION(45)             :: e1b2, e2a2
>      >       |                                                         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:432:59:
>      >
>      >   432 |    REAL(KIND=dp), DIMENSION(3, 45)          :: de1b2, de2a2
>      >       |                                                           1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:434:23:
>      >
>      >   434 |    l_e1b = PRESENT(e1b)
>      >       |                       1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:435:23:
>      >
>      >   435 |    l_e2a = PRESENT(e2a)
>      >       |                       1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:436:25:
>      >
>      >   436 |    l_de1b = PRESENT(de1b)
>      >       |                         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:437:25:
>      >
>      >   437 |    l_de2a = PRESENT(de2a)
>      >       |                         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:438:29:
>      >
>      >   438 |    lgrad = l_de1b .OR. l_de2a
>      >       |                             1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:439:20:
>      >
>      >   439 |    delta = 1.0E-5_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:441:35:
>      >
>      >   441 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:442:90:
>      >
>      >   442 |    CALL rotnuc_num(sepi, sepj, rijv, e1b2, e2a2, itype,
>      > se_int_control, se_taper=se_taper)
>      >       |
>      >                           1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:443:18:
>      >
>      >   443 |    IF (l_e1b) THEN
>      >       |                  1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:444:18:
>      >
>      >   444 |       DO j = 1, 45
>      >       |                  1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:445:68:
>      >
>      >   445 |          IF (.NOT. check_value(e1b2(j), e1b(j), delta,
>     0.1_dp))
>      > THEN
>      >       |
>      >     1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:446:61:
>      >
>      >   446 |             WRITE (*, *) "ERROR for E1B value E1B(j),
>     j::", j
>      >       |                                                         
>         1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:447:57:
>      >
>      >   447 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:448:12:
>      >
>      >   448 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:449:9:
>      >
>      >   449 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:450:6:
>      >
>      >   450 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:451:18:
>      >
>      >   451 |    IF (l_e2a) THEN
>      >       |                  1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:452:18:
>      >
>      >   452 |       DO J = 1, 45
>      >       |                  1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:453:68:
>      >
>      >   453 |          IF (.NOT. check_value(e2a2(j), e2a(j), delta,
>     0.1_dp))
>      > THEN
>      >       |
>      >     1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:454:61:
>      >
>      >   454 |             WRITE (*, *) "ERROR for E2A value E2A(j),
>     j::", j
>      >       |                                                         
>         1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:455:57:
>      >
>      >   455 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:456:12:
>      >
>      >   456 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:457:9:
>      >
>      >   457 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:458:6:
>      >
>      >   458 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:461:18:
>      >
>      >   461 |    IF (lgrad) THEN
>      >       |                  1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:463:72:
>      >
>      >   463 |                        se_int_control=se_int_control,
>      > se_taper=se_taper)
>      >       |
>      >         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:464:22:
>      >
>      >   464 |       IF (l_de1b) THEN
>      >       |                      1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:465:20:
>      >
>      >   465 |          DO i = 1, 3
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:466:24:
>      >
>      >   466 |             DO j = 1, 45
>      >       |                        1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:468:45:
>      >
>      >   468 |                IF (ABS(e1b2(j)) > delta) THEN
>      >       |                                             1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:469:85:
>      >
>      >   469 |                   IF (.NOT. check_value(de1b2(i, j), de1b(i,
>      > j), delta, 0.1_dp)) THEN
>      >       |
>      >                      1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:470:88:
>      >
>      >   470 |                      WRITE (*, *) "ERROR for derivative of
>      > E1B.  DE1B(i,j), i,j::", i, j
>      >       |
>      >                         1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:471:66:
>      >
>      >   471 |                      CPABORT("")
>      >       |                                                         
>              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:472:21:
>      >
>      >   472 |                   END IF
>      >       |                     1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:473:18:
>      >
>      >   473 |                END IF
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:474:15:
>      >
>      >   474 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:475:12:
>      >
>      >   475 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:476:9:
>      >
>      >   476 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:477:22:
>      >
>      >   477 |       IF (l_de2a) THEN
>      >       |                      1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:478:20:
>      >
>      >   478 |          DO i = 1, 3
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:479:24:
>      >
>      >   479 |             DO j = 1, 45
>      >       |                        1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:481:45:
>      >
>      >   481 |                IF (ABS(e2a2(j)) > delta) THEN
>      >       |                                             1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:482:85:
>      >
>      >   482 |                   IF (.NOT. check_value(de2a2(i, j), de2a(i,
>      > j), delta, 0.1_dp)) THEN
>      >       |
>      >                      1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:483:88:
>      >
>      >   483 |                      WRITE (*, *) "ERROR for derivative of
>      > E2A.  DE2A(i,j), i,j::", i, j
>      >       |
>      >                         1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:484:66:
>      >
>      >   484 |                      CPABORT("")
>      >       |                                                         
>              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:485:21:
>      >
>      >   485 |                   END IF
>      >       |                     1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:486:18:
>      >
>      >   486 |                END IF
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:487:15:
>      >
>      >   487 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:488:12:
>      >
>      >   488 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:489:9:
>      >
>      >   489 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:490:6:
>      >
>      >   490 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:491:3:
>      >
>      >   491 | END SUBROUTINE check_drotnuc_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:513:50:
>      >
>      >   513 |                                      dcorecore_num
>      >       |                                                  1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:518:16:
>      >
>      >   518 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:519:51:
>      >
>      >   519 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:520:51:
>      >
>      >   520 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:521:52:
>      >
>      >   521 |    INTEGER, INTENT(IN)                      :: itype
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:522:51:
>      >
>      >   522 |    REAL(dp), INTENT(IN), OPTIONAL           :: enuc
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:524:50:
>      >
>      >   524 |       OPTIONAL                            :: denuc
>      >       |                                                  1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:525:61:
>      >
>      >   525 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:526:55:
>      >
>      >   526 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:528:41:
>      >
>      >   528 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:531:58:
>      >
>      >   531 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:532:48:
>      >
>      >   532 |    INTEGER                                  :: j
>      >       |                                                1
>      > Error: Symbol ‘j’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:533:62:
>      >
>      >   533 |    REAL(dp)                                 :: enuc_num,
>     delta
>      >       |                                                         
>          1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:534:56:
>      >
>      >   534 |    REAL(dp), DIMENSION(3)                   :: denuc_num
>      >       |                                                        1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:536:35:
>      >
>      >   536 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:537:20:
>      >
>      >   537 |    delta = 1.0E-7_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:539:26:
>      >
>      >   539 |    IF (PRESENT(enuc)) THEN
>      >       |                          1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:540:84:
>      >
>      >   540 |       CALL corecore_num(sepi, sepj, rijv, enuc_num, itype,
>      > se_int_control, se_taper)
>      >       |
>      >                     1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:541:66:
>      >
>      >   541 |       IF (.NOT. check_value(enuc, enuc_num, delta,
>     0.001_dp)) THEN
>      >       |                                                         
>              1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:542:96:
>      >
>      >   542 |          WRITE (*, *) "ERROR for CORE-CORE energy value
>      > (numerical different from analytical)!!"
>      >       |
>      >                                 1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:543:54:
>      >
>      >   543 |          CPABORT("")
>      >       |                                                      1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:544:9:
>      >
>      >   544 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:545:6:
>      >
>      >   545 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:546:27:
>      >
>      >   546 |    IF (PRESENT(denuc)) THEN
>      >       |                           1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:547:93:
>      >
>      >   547 |       CALL dcorecore_num(sepi, sepj, rijv, denuc_num, itype,
>      > delta, se_int_control, se_taper)
>      >       |
>      >                              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:548:17:
>      >
>      >   548 |       DO j = 1, 3
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:549:77:
>      >
>      >   549 |          IF (.NOT. check_value(denuc(j), denuc_num(j),
>     delta,
>      > 0.001_dp)) THEN
>      >       |
>      >              1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:550:126:
>      >
>      >   550 |             WRITE (*, *) "ERROR for CORE-CORE energy
>     derivative
>      > value (numerical different from analytical). DENUC(j), j::", j
>      >       |
>      >                                                               1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:551:57:
>      >
>      >   551 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:552:12:
>      >
>      >   552 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:553:9:
>      >
>      >   553 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:554:6:
>      >
>      >   554 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:555:3:
>      >
>      >   555 | END SUBROUTINE check_dcorecore_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:7:
>      >
>      >   156 |    USE semi_empirical_int_num, ONLY: terep_num
>      >       |       1
>      > ......
>      >   576 |    USE semi_empirical_int_num, ONLY: terep_num
>      >       |                                              2
>      > Error: Symbol ‘terep_num’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:581:16:
>      >
>      >   581 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:582:51:
>      >
>      >   582 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:583:48:
>      >
>      >   583 |    REAL(dp), INTENT(IN)                     :: r
>      >       |                                                1
>      > Error: Symbol ‘r’ at (1) already has basic type of REAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:584:54:
>      >
>      >   584 |    REAL(dp), DIMENSION(491), INTENT(IN)     :: ri, dri
>      >       |                                                      1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:585:61:
>      >
>      >   585 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:586:52:
>      >
>      >   586 |    LOGICAL, INTENT(IN)                      :: lgrad
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:587:55:
>      >
>      >   587 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:589:41:
>      >
>      >   589 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:592:58:
>      >
>      >   592 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:593:48:
>      >
>      >   593 |    INTEGER                                  :: j, i
>      >       |                                                1
>      > Error: Symbol ‘j’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:594:60:
>      >
>      >   594 |    REAL(dp)                                 :: delta, od, rn
>      >       |                                                            1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:595:65:
>      >
>      >   595 |    REAL(dp), DIMENSION(491)                 :: nri, ri0,
>     rim, rip
>      >       |                                                         
>             1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:597:20:
>      >
>      >   597 |    delta = 1.0E-8_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:598:20:
>      >
>      >   598 |    od = 0.5_dp/delta
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:599:9:
>      >
>      >   599 |    rn = r
>      >       |         1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:600:64:
>      >
>      >   600 |    CALL terep_num(sepi, sepj, rn, ri0, se_taper,
>     se_int_control)
>      >       |                                                         
>            1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:601:18:
>      >
>      >   601 |    IF (lgrad) THEN
>      >       |                  1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:602:20:
>      >
>      >   602 |       rn = r + delta
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:603:67:
>      >
>      >   603 |       CALL terep_num(sepi, sepj, rn, rip, se_taper,
>     se_int_control)
>      >       |                                                         
>               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:604:20:
>      >
>      >   604 |       rn = r - delta
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:605:67:
>      >
>      >   605 |       CALL terep_num(sepi, sepj, rn, rim, se_taper,
>     se_int_control)
>      >       |                                                         
>               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:606:26:
>      >
>      >   606 |       nri = od*(rip - rim)
>      >       |                          1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:607:6:
>      >
>      >   607 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:609:35:
>      >
>      >   609 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:610:16:
>      >
>      >   610 |    DO j = 1, 491
>      >       |                1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:611:53:
>      >
>      >   611 |       IF (ABS(ri(j) - ri0(j)) > EPSILON(0.0_dp)) THEN
>      >       |                                                     1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:612:75:
>      >
>      >   612 |          WRITE (*, *) "Error in value of the integral
>     RI", j,
>      > ri(j), ri0(j)
>      >       |
>      >            1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:613:54:
>      >
>      >   613 |          CPABORT("")
>      >       |                                                      1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:614:9:
>      >
>      >   614 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:615:21:
>      >
>      >   615 |       IF (lgrad) THEN
>      >       |                     1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:616:76:
>      >
>      >   616 |          IF (.NOT. check_value(dri(j), nri(j),
>     delta*100.0_dp,
>      > 0.1_dp)) THEN
>      >       |
>      >             1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:617:77:
>      >
>      >   617 |             WRITE (*, *) "ERROR for derivative of RI
>     integral,
>      > RI(j), j::", j
>      >       |
>      >              1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:618:72:
>      >
>      >   618 |             WRITE (*, *) "FULL SET OF INTEGRALS: INDX  ANAL
>      > NUM   DIFF"
>      >       |
>      >         1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:619:25:
>      >
>      >   619 |             DO i = 1, 491
>      >       |                         1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:620:74:
>      >
>      >   620 |                WRITE (*, '(I5,3F15.9)') i, dri(i), nri(i),
>      > nri(i) - dri(i)
>      >       |
>      >           1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:621:15:
>      >
>      >   621 |             END DO
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:622:57:
>      >
>      >   622 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:623:12:
>      >
>      >   623 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:624:9:
>      >
>      >   624 |       END IF
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:625:6:
>      >
>      >   625 |    END DO
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:626:3:
>      >
>      >   626 | END SUBROUTINE check_dterep_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>      >
>      >    28 |    USE kinds,                           ONLY: dp
>      >       |       1
>      > Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:647:48:
>      >
>      >   647 |                                      drotint_num
>      >       |                                                1
>      > Error: Unexpected USE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>      >
>      >    44 |    USE semi_empirical_types,            ONLY:
>     rotmat_create,&
>      >       |       1
>      > Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the
>     symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>      >
>      >     4 |   USE base_hooks,                      ONLY: cp__a,&
>      >       |      1
>      > Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:652:16:
>      >
>      >   652 |    IMPLICIT NONE
>      >       |                1
>      > Error: Duplicate IMPLICIT NONE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:653:51:
>      >
>      >   653 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
>      >       |                                                   1
>      > Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:654:51:
>      >
>      >   654 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
>      >       |                                                   1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:656:49:
>      >
>      >   656 |       OPTIONAL                               :: w
>      >       |                                                 1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:658:50:
>      >
>      >   658 |       INTENT(IN), OPTIONAL                   :: dw
>      >       |                                                  1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:659:61:
>      >
>      >   659 |    TYPE(se_int_control_type), INTENT(IN)    ::
>     se_int_control
>      >       |                                                         
>         1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:660:55:
>      >
>      >   660 |    TYPE(se_taper_type), POINTER             :: se_taper
>      >       |                                                       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:662:41:
>      >
>      >   662 |    CHARACTER(len=*), PARAMETER :: moduleN =
>      > 'semi_empirical_int_debug', &
>      >       |                                         1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:665:49:
>      >
>      >   665 |    REAL(dp), DIMENSION(2025)                :: w2
>      >       |                                                 1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:666:50:
>      >
>      >   666 |    REAL(dp), DIMENSION(3, 2025)             :: dw2
>      >       |                                                  1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:667:58:
>      >
>      >   667 |    LOGICAL                                  :: check_value
>      >       |                                                          1
>      > Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:668:48:
>      >
>      >   668 |    INTEGER                                  :: j, i
>      >       |                                                1
>      > Error: Symbol ‘j’ at (1) already has basic type of INTEGER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:669:52:
>      >
>      >   669 |    REAL(KIND=dp)                            :: delta
>      >       |                                                    1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:671:20:
>      >
>      >   671 |    delta = 1.0E-6_dp
>      >       |                    1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:672:35:
>      >
>      >   672 |    WRITE (*, *) "DEBUG::"//routineP
>      >       |                                   1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:673:23:
>      >
>      >   673 |    IF (PRESENT(w)) THEN
>      >       |                       1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:674:17:
>      >
>      >   674 |       w2 = 0.0_dp
>      >       |                 1
>      > Error: Unexpected assignment statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:675:78:
>      >
>      >   675 |       CALL rotint_num(sepi, sepj, rijv, w2, se_int_control,
>      > se_taper=se_taper)
>      >       |
>      >               1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:676:20:
>      >
>      >   676 |       DO j = 1, 2025
>      >       |                    1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:677:64:
>      >
>      >   677 |          IF (.NOT. check_value(w(j), w2(j), delta,
>     0.1_dp)) THEN
>      >       |                                                         
>            1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:678:64:
>      >
>      >   678 |             WRITE (*, *) "ERROR for integral value W(j),
>     j::", j
>      >       |                                                         
>            1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:679:57:
>      >
>      >   679 |             CPABORT("")
>      >       |                                                         1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:680:12:
>      >
>      >   680 |          END IF
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:681:9:
>      >
>      >   681 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:682:6:
>      >
>      >   682 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:683:24:
>      >
>      >   683 |    IF (PRESENT(dw)) THEN
>      >       |                        1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:688:108:
>      >
>      >   688 |       CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta,
>      > se_int_control=se_int_control, se_taper=se_taper)
>      >       |
>      >                                             1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:689:93:
>      >
>      >   689 |       CALL rotint_num(sepi, sepj, rijv, w2,
>      > se_int_control=se_int_control, se_taper=se_taper)
>      >       |
>      >                              1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:690:17:
>      >
>      >   690 |       DO i = 1, 3
>      >       |                 1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:691:23:
>      >
>      >   691 |          DO j = 1, 2025
>      >       |                       1
>      > Error: Unexpected DO statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:692:76:
>      >
>      >   692 |             IF ((ABS(w2(j)) > delta) .AND. (ABS(dw2(i, j)) >
>      > delta*10)) THEN
>      >       |
>      >             1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:693:78:
>      >
>      >   693 |                IF (.NOT. check_value(dw(i, j), dw2(i, j),
>      > delta, 0.1_dp)) THEN
>      >       |
>      >               1
>      > Error: Unexpected block IF statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:694:101:
>      >
>      >   694 |                   WRITE (*, *) "ERROR for derivative of the
>      > integral value W(j). DW(i,j) i,j::", i, j
>      >       |
>      >                                      1
>      > Error: Unexpected WRITE statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:695:63:
>      >
>      >   695 |                   CPABORT("")
>      >       |                                                         
>           1
>      > Error: Unexpected CALL statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:696:18:
>      >
>      >   696 |                END IF
>      >       |                  1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:697:15:
>      >
>      >   697 |             END IF
>      >       |               1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:698:12:
>      >
>      >   698 |          END DO
>      >       |            1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:699:9:
>      >
>      >   699 |       END DO
>      >       |         1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:700:6:
>      >
>      >   700 |    END IF
>      >       |      1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:701:3:
>      >
>      >   701 | END SUBROUTINE check_rotint_ana
>      >       |   1
>      > Error: Expecting END MODULE statement at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:61:50:
>      >
>      >    61 |    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN =
>      > 'semi_empirical_int_ana'
>      >       |                                                  1
>      > Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:62:70:
>      >
>      >    62 |    LOGICAL, PARAMETER, PRIVATE          ::
>     debug_this_module =
>      > .FALSE.
>      >       |
>      >       1
>      > Error: Unexpected data declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:63:66:
>      >
>      >    63 |    PUBLIC :: rotnuc_ana, rotint_ana, corecore_ana,
>     corecore_el_ana
>      >       |                                                         
>              1
>      > Error: Unexpected attribute declaration statement in MODULE at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:33:56:
>      >
>      >    33 |    LOGICAL, INTENT(IN)                      :: do_invert
>      >       |                                                        1
>      > Error: Symbol at (1) is not a DUMMY variable
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:31:51:
>      >
>      >    31 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rjiv
>      >       |                                                   1
>      > Error: Symbol at (1) is not a DUMMY variable
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1628:27:
>      >
>      >  1628 |       IF (debug_this_module) THEN
>      >       |                           1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1383:33:
>      >
>      >  1383 |             IF (debug_this_module) THEN
>      >       |                                 1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1034:27:
>      >
>      >  1034 |       IF (debug_this_module .AND. lgrad) THEN
>      >       |                           1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:930:27:
>      >
>      >   930 |       IF (debug_this_module .AND. lgrad) THEN
>      >       |                           1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:626:30:
>      >
>      >   626 |          IF (debug_this_module) THEN
>      >       |                              1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:320:30:
>      >
>      >   320 |          IF (debug_this_module) THEN
>      >       |                              1
>      > Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1629:85:
>      >
>      >  1629 |          CALL check_dterep_ana(sepi, sepj, rij, rep, rep_d,
>      > se_int_control, se_taper=se_taper, &
>      >       |
>      >                      1
>      > Error: Keyword argument requires explicit interface for procedure
>      > ‘check_dterep_ana’ at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1385:73:
>      >
>      >  1385 |                CALL check_rotint_ana(sepi, sepj, rijv, w,
>      > se_int_control=se_int_control, se_taper=se_taper)
>      >       |
>      >          1
>      > Error: Keyword argument requires explicit interface for procedure
>      > ‘check_rotint_ana’ at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1532:58:
>      >
>      >  1532 |                CALL check_rotint_ana(sepi, sepj, rijv,
>     dw=dw,
>      > se_int_control=se_int_control, se_taper=se_taper)
>      >       |                                                          1
>      > Error: Keyword argument requires explicit interface for procedure
>      > ‘check_rotint_ana’ at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1035:93:
>      >
>      >  1035 |          CALL check_dcore_nucint_ana(sepi, sepj, rij, dcore,
>      > itype, se_int_control, se_taper=se_taper)
>      >       |
>      >                              1
>      > Error: Keyword argument requires explicit interface for procedure
>      > ‘check_dcore_nucint_ana’ at (1)
>      > /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:931:93:
>      >
>      >   931 |          CALL check_dssss_nucint_ana(sepi, sepj, rij, dssss,
>      > itype, se_int_control, se_taper=se_taper)
>      >       |
>      >                              1
>      > Error: Keyword argument requires explicit interface for procedure
>      > ‘check_dssss_nucint_ana’ at (1)
>      > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
>      > semi_empirical_int_ana.o] Error 1
>      > make[3]: *** Waiting for unfinished jobs....
>      > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
>      > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
>      > make: *** [Makefile:121: all] Error 2
>      >
>      > Il giorno mercoledì 13 gennaio 2021 alle 15:24:59 UTC+1
>      > tiz... at chem.uzh.ch ha scritto:
>      >
>      > Hi Mauro,
>      >
>      > I don't see the error just yet, but maybe a
>      >
>      > make ARCH=... VERSION=... realclean
>      >
>      > (with the ARCH and VERSION you've been using before) to start from
>      > scratch might help.
>      >
>      > Some other remarks wrt your arch file:
>      >
>      > * you are specifying FFTW in includes, yet you don't have
>     `-D__FFTW3`.
>      > * `-fexceptions` should not be necessary (could be a Cygwin thing,
>      > though)
>      > * you are building with MPI, yet `-D__parallel` and
>     `-D__SCALAPACK` and
>      > are missing
>      > * the required flags to pass to Fortran are:
>      > -fbacktrace -ffree-form -fimplicit-none -std=f2008
>      >
>      > Maybe use the arch file below as a starting point (untested, though)
>      > and
>      > install ScaLAPACK if not yet done.
>      >
>      > Best,
>      > Tiziano
>      >
>      > CC = mpicc
>      >
>      > FC = mpifort
>      >
>      > LD = mpifort
>      >
>      > AR = ar -r
>      >
>      >
>      >
>      > FFTW_INC = /usr/include
>      >
>      > FFTW_LIB = /usr/lib
>      >
>      >
>      >
>      > SPGLIB_INC = /usr/local/include
>      >
>      > SPGLIB_LIB = /usr/local/lib
>      >
>      >
>      >
>      > LIBXC_LIB = /home/sgroi/apps/libxc/lib
>      >
>      > LIBXC_INC = /home/sgroi/apps/libxc/include
>      >
>      >
>      >
>      > LIBINT_LIB = /usr/local/lib
>      >
>      > LIBINT_INC = /usr/local/include
>      >
>      >
>      >
>      > DFLAGS = -D__FFTW3 -D__SPGLIB -D__LIBXC -D__LIBINT
>      > -D__parallel -D__SCALAPACK
>      >
>      > CFLAGS = -fno-omit-frame-pointer -g -funroll-loops -fopenmp -std=c11
>      > -O3 $(DFLAGS)
>      >
>      > FCFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -g -O3
>      > -funroll-loops -fopenmp $(DFLAGS)
>      > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC)
>     -I$(LIBINT_INC)
>      >
>      >
>      >
>      > LDFLAGS = $(FCFLAGS)
>      >
>      >
>      > LIBS += $(LIBXC_LIB)/libxcf03.a
>      >
>      > LIBS += $(LIBXC_LIB)/libxc.a
>      >
>      > LIBS += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
>      > LIBS += -L$(SPGLIB_LIB) -lsymspg
>      >
>      > LIBS += $(LIBINT_LIB)/libint2.a
>      >
>      > LIBS += -lscalapack -llapack -lblas
>      > LIBS += -ldl -lpthread -lmpi -lstdc++
>      >
>      >
>      > On 1/13/21 2:40 PM, Mauro Sgroi wrote:
>      > > Dear Tiziano,
>      > > thanks a lot.
>      > > I'm actually using version 4.3.4 and libint-cp2k (version 2.6).
>      > > I removed the not-necessary flags and linked to the correct libxc.
>      > > But now I get many other errors that I'm attaching in the log
>     file.
>      > > Thanks a lot and best regards,
>      > > Mauro.
>      > >
>      > > Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1
>      > > tiz... at chem.uzh.ch ha scritto:
>      > >
>      > > Hi Mauro,
>      > >
>      > > CP2K-8.1 only builds with libxc-4.3.x, we are testing against
>      > > libxc-4.3.4. If you've installed libxc-5 before please make sure
>      > that
>      > > the currently referenced path actually contains libxc-4.3.4.
>      > >
>      > > For libint, please note that CP2K needs a custom configuration of
>      > it,
>      > > rather than a standard libint. To get a preconfigured libint for
>      > this
>      > > purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here:
>      > > https://github.com/cp2k/libint-cp2k/releases
>     <https://github.com/cp2k/libint-cp2k/releases>
>      > <https://github.com/cp2k/libint-cp2k/releases
>     <https://github.com/cp2k/libint-cp2k/releases>>
>      > > <https://github.com/cp2k/libint-cp2k/releases
>     <https://github.com/cp2k/libint-cp2k/releases>
>      > <https://github.com/cp2k/libint-cp2k/releases
>     <https://github.com/cp2k/libint-cp2k/releases>>>
>      > >
>      > > Furthermore your DFLAGS contain flags which are not used anymore,
>      > like
>      > > __FFTSG. Also '-lgsl' should not be necessary.
>      > >
>      > > Hope this helps,
>      > > Best regards,
>      > > Tiziano
>      > >
>      > > On 1/13/21 12:03 PM, Mauro Sgroi wrote:
>      > > > Dear all,
>      > > > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in
>      > Italy.
>      > > >
>      > > > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried
>      > > with
>      > > > version 4.3.4 and 5.0) and libint (2.6).
>      > > >
>      > > > My arch file is:
>      > > > CC       = mpicc
>      > > > CPP      =
>      > > > FC       = mpif90
>      > > > LD       = mpif90
>      > > > AR       = ar -r
>      > > >
>      > > > FFTW_INC    = /usr/include
>      > > > FFTW_LIB    = /usr/lib
>      > > >
>      > > > SPGLIB_INC  = /usr/local/include
>      > > > SPGLIB_LIB  = /usr/local/lib
>      > > >
>      > > > LIBXC_LIB   = /home/sgroi/apps/libxc/lib
>      > > > LIBXC_INC   = /home/sgroi/apps/libxc/include
>      > > >
>      > > > LIBINT_LIB  = /usr/local/lib
>      > > > LIBINT_INC  = /usr/local/include
>      > > >
>      > > > CPPFLAGS =
>      > > > CFLAGS   = -O2 -fopenmp -fexceptions
>      > > > DFLAGS   = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
>      > > -D__MPI_VERSION=3
>      > > > -D__LIBXC -D__LIBINT
>      > > >
>      > > > FCFLAGS  = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form
>      > > > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none
>      > > > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC)
>      > > -I$(LIBINT_INC)
>      > > >
>      > > > LDFLAGS  = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000
>      > > >
>      > > > LIBS       += $(LIBXC_LIB)/libxcf03.a
>      > > > LIBS       += $(LIBXC_LIB)/libxc.a
>      > > > LIBS       += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads
>      > > > LIBS       += -L$(SPGLIB_LIB) -lsymspg
>      > > > LIBS       += /usr/local/lib/libint2.a
>      > > > LIBS       += -llapack -lblas -lgfortran
>      > > > LIBS       += -ldl -lpthread -lstdc++ -lgsl -lz
>      > > >
>      > > > I get the following error:
>      > > >
>      > > > mpif90  -c -O2 -fopenmp -fexceptions  -funroll-loops
>      > > -ftree-vectorize
>      > > > -ffree-form  -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
>      > > -D__MPI_VERSION=3
>      > > > -D__LIBXC -D__LIBINT  -std=f2008 -ffree-line-length-none
>      > > -I/usr/include
>      > > > -I/usr/local/include -I/home/sgroi/apps/libxc/include
>      > > > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
>      > > > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\""
>      > > > -D__COMPILE_HOST="\"LT0308779\""
>      > > -D__COMPILE_REVISION="\"git:0b61f2f\""
>      > > > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
>      > > > -D__SHORT_FILE__="\"domain_submatrix_methods.F\""
>      > > > -I'/home/sgroi/apps/cp2k-8.1/src/'
>      > > > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
>      > > > domain_submatrix_methods.F90
>      > > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42:
>      > > >
>      > > >    75 |                            XC_FAMILY_MGGA, &
>      > > >       |                                          1
>      > > > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in
>      > > module
>      > > > ‘xc_f03_lib_m’
>      > > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45:
>      > > >
>      > > >    76 |                            XC_FAMILY_HYB_GGA, &
>      > > >       |                                             1
>      > > > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not
>     found in
>      > > module
>      > > > ‘xc_f03_lib_m’
>      > > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30:
>      > > >
>      > > >   113 |              XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
>      > > >       |                              1
>      > > > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type;
>      > > did you
>      > > > mean ‘xc_family_gga’?
>      > > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50:
>      > > >
>      > > >   113 |              XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
>      > > >       |                                                  1
>      > > > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type;
>      > > did you
>      > > > mean ‘xc_family_mgga’?
>      > > > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
>      > > xc_libxc_wrap.o]
>      > > > Error 1
>      > > > make[3]: *** Waiting for unfinished jobs....
>      > > > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all]
>     Error 2
>      > > > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe]
>     Error 2
>      > > > make: *** [Makefile:121: all] Error 2
>      > > >
>      > > > Could you advice me on how to proceed? With version 7.1 I
>     compile
>      > > with
>      > > > no problems using the same arch file and libraries.
>      > > >
>      > > > Thanks a lot and best regards,
>      > > >
>      > > > Mauro Sgroi.
>      > > > Centro Ricerche FIAT
>      > > >
>      > > > --
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>     https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
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>      >
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> 
>      >
>      > >
>      > > >
>      > >
>      >
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> 
>      >
>      > >
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> 
>      >
>      > >
>      > >
>      > > --
>      > > Tiziano Müller
>      > > University of Zurich
>      > > Department of Chemistry
>      > > Winterthurerstrasse 190
>      > > CH-8057 Zürich
>      > >
>      > > Tel: +41 44 63 54234
>      > > www.chem.uzh.ch <http://www.chem.uzh.ch>
>     <http://www.chem.uzh.ch <http://www.chem.uzh.ch>>
>     <http://www.chem.uzh.ch <http://www.chem.uzh.ch>
>      > <http://www.chem.uzh.ch <http://www.chem.uzh.ch>>>
>      > > tiz... at chem.uzh.ch
>      > >
>      > > --
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> 
>      >
>      >
>      > --
>      > Tiziano Müller
>      > University of Zurich
>      > Department of Chemistry
>      > Winterthurerstrasse 190
>      > CH-8057 Zürich
>      >
>      > Tel: +41 44 63 54234
>      > www.chem.uzh.ch <http://www.chem.uzh.ch> <http://www.chem.uzh.ch
>     <http://www.chem.uzh.ch>>
>      > tiz... at chem.uzh.ch
>      >
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> 
> 
>     -- 
>     Tiziano Müller
>     University of Zurich
>     Department of Chemistry
>     Winterthurerstrasse 190
>     CH-8057 Zürich
> 
>     Tel: +41 44 63 54234
>     www.chem.uzh.ch <http://www.chem.uzh.ch>
>     tiz... at chem.uzh.ch
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch
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