[CP2K-user] [CP2K:14534] Compilation error for version 8.1

Mauro Sgroi maurofran... at gmail.com
Wed Jan 13 16:43:21 UTC 2021
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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>>
> > >
> > > 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
> > > >
> > > > --
> > > > You received this message because you are subscribed to the Google
> > > > Groups "cp2k" group.
> > > > To unsubscribe from this group and stop receiving emails from it,
> > > send
> > > > an email to cp... at googlegroups.com
> > > > <mailto:cp... at googlegroups.com>.
> > > > To view this discussion on the web visit
> > > >
> > >
> > 
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
> >>
> > 
> > >
> > > >
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> >>>.
> > 
> > >
> > >
> > > --
> > > 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
> > >
> > > --
> > > You received this message because you are subscribed to the Google
> > > Groups "cp2k" group.
> > > To unsubscribe from this group and stop receiving emails from it,
> > send
> > > an email to cp... at googlegroups.com
> > > <mailto:cp... at googlegroups.com>.
> > > To view this discussion on the web visit
> > >
> > 
> https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com
> >
> > 
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com?utm_medium=email&utm_source=footer
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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
> tiz... at chem.uzh.ch
>
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