Dear Tiziano,<div>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. </div><div>Is scalapack mandatory?</div><div><br></div><div>The errors that I'm getting are reported below. Thanks a lot for the help.</div><div>Mauro.</div><div><br><div>Discovering programs ...</div><div>make -C /home/sgroi/apps/cp2k-8.1/exts/dbcsr -f .cp2k/Makefile \</div><div>   INCLUDEMAKE=/home/sgroi/apps/cp2k-8.1/arch/cygwin_lib.exe \</div><div>   LIBDIR=/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/exts/dbcsr \</div><div>   OBJDIR=/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr \</div><div>   ACC="" \</div><div>   ACCFLAGS=""</div><div>Removing stale archives for exe ... </div><div>Removing stale archives ... </div><div>Resolving dependencies ... </div><div>Resolving dependencies for exe ... </div><div>echo git:0b61f2f > "/home/sgroi/apps/cp2k-8.1/obj/git-ref.tmp"</div><div>Updating archive /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a</div><div>ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a</div><div>Updating archive /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a</div><div>ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a</div><div>/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/atom_xc.F atom_xc.F90</div><div>/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</div><div>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 </div><div>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 </div><div>/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</div><div>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 </div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:19:0:</div><div><br></div><div>   19 | SUBROUTINE check_rotmat_der(sepi, sepj, rjiv, ij_matrix, do_invert)</div><div>      | </div><div>Error: Unclassifiable statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:</div><div><br></div><div>   39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&</div><div>      |       1</div><div>Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘rotmat_create’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:29:16:</div><div><br></div><div>   29 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:44:49:</div><div><br></div><div>   44 |    NULLIFY (matrix_m, matrix_p, matrix_n, matrix)</div><div>      |                                                 1</div><div>Error: Unexpected NULLIFY statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:45:31:</div><div><br></div><div>   45 |    CALL rotmat_create(matrix_p)</div><div>      |                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:46:31:</div><div><br></div><div>   46 |    CALL rotmat_create(matrix_m)</div><div>      |                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:47:31:</div><div><br></div><div>   47 |    CALL rotmat_create(matrix_n)</div><div>      |                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:48:17:</div><div><br></div><div>   48 |    dx = 1.0E-6_dp</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:49:14:</div><div><br></div><div>   49 |    imap(1) = 1</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:50:14:</div><div><br></div><div>   50 |    imap(2) = 2</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:51:14:</div><div><br></div><div>   51 |    imap(3) = 3</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:52:22:</div><div><br></div><div>   52 |    IF (do_invert) THEN</div><div>      |                      1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:53:17:</div><div><br></div><div>   53 |       imap(1) = 3</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:54:17:</div><div><br></div><div>   54 |       imap(2) = 2</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:55:17:</div><div><br></div><div>   55 |       imap(3) = 1</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:56:6:</div><div><br></div><div>   56 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:58:35:</div><div><br></div><div>   58 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:59:14:</div><div><br></div><div>   59 |    DO j = 1, 3</div><div>      |              1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:60:16:</div><div><br></div><div>   60 |       x = 0.0_dp</div><div>      |                1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:61:21:</div><div><br></div><div>   61 |       x(imap(j)) = dx</div><div>      |                     1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:62:17:</div><div><br></div><div>   62 |       DO i = 1, 2</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:63:39:</div><div><br></div><div>   63 |          IF (i == 1) matrix => matrix_p</div><div>      |                                       1</div><div>Error: Unexpected simple IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:64:39:</div><div><br></div><div>   64 |          IF (i == 2) matrix => matrix_m</div><div>      |                                       1</div><div>Error: Unexpected simple IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:65:41:</div><div><br></div><div>   65 |          r0 = rjiv + (-1.0_dp)**(i - 1)*x</div><div>      |                                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:66:38:</div><div><br></div><div>   66 |          r = SQRT(DOT_PRODUCT(r0, r0))</div><div>      |                                      1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:67:95:</div><div><br></div><div>   67 |          CALL rotmat(sepi, sepj, r0, r, matrix, do_derivatives=.FALSE., debug_invert=do_invert)</div><div>      |                                                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:68:9:</div><div><br></div><div>   68 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:70:70:</div><div><br></div><div>   70 |       matrix_n%sp_d(j, :, :) = (matrix_p%sp - matrix_m%sp)/(2.0_dp*dx)</div><div>      |                                                                      1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:71:17:</div><div><br></div><div>   71 |       DO i = 1, 3</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:72:20:</div><div><br></div><div>   72 |          DO k = 1, 3</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:73:100:</div><div><br></div><div>   73 |             IF (.NOT. check_value(matrix_n%sp_d(j, k, i), ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN</div><div>      |                                                                                                    1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:74:97:</div><div><br></div><div>   74 |                WRITE (*, *) "ERROR for SP rotation matrix derivative SP(j,k,i), j,k,i::", j, k, i</div><div>      |                                                                                                 1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:75:59:</div><div><br></div><div>   75 |                CPABORT("")</div><div>      |                                                           1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:76:15:</div><div><br></div><div>   76 |             END IF</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:77:12:</div><div><br></div><div>   77 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:78:9:</div><div><br></div><div>   78 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:80:73:</div><div><br></div><div>   80 |       matrix_n%pp_d(j, :, :, :) = (matrix_p%pp - matrix_m%pp)/(2.0_dp*dx)</div><div>      |                                                                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:81:17:</div><div><br></div><div>   81 |       DO i = 1, 3</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:82:20:</div><div><br></div><div>   82 |          DO k = 1, 3</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:83:23:</div><div><br></div><div>   83 |             DO l = 1, 6</div><div>      |                       1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:84:109:</div><div><br></div><div>   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</div><div>      |                                                                                                             1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:85:107:</div><div><br></div><div>   85 |                   WRITE (*, *) "ERROR for PP rotation matrix derivative PP(j,l,k,i), j,l,k,i::", j, l, k, i</div><div>      |                                                                                                           1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:86:62:</div><div><br></div><div>   86 |                   CPABORT("")</div><div>      |                                                              1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:87:18:</div><div><br></div><div>   87 |                END IF</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:88:15:</div><div><br></div><div>   88 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:89:12:</div><div><br></div><div>   89 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:90:9:</div><div><br></div><div>   90 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:92:40:</div><div><br></div><div>   92 |       IF (sepi%dorb .OR. sepj%dorb) THEN</div><div>      |                                        1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:94:73:</div><div><br></div><div>   94 |          matrix_n%sd_d(j, :, :) = (matrix_p%sd - matrix_m%sd)/(2.0_dp*dx)</div><div>      |                                                                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:95:20:</div><div><br></div><div>   95 |          DO i = 1, 5</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:96:23:</div><div><br></div><div>   96 |             DO k = 1, 5</div><div>      |                       1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:97:103:</div><div><br></div><div>   97 |                IF (.NOT. check_value(matrix_n%sd_d(j, k, i), ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN</div><div>      |                                                                                                       1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:98:100:</div><div><br></div><div>   98 |                   WRITE (*, *) "ERROR for SD rotation matrix derivative SD(j,k,i), j,k,i::", j, k, i</div><div>      |                                                                                                    1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:99:62:</div><div><br></div><div>   99 |                   CPABORT("")</div><div>      |                                                              1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:100:18:</div><div><br></div><div>  100 |                END IF</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:101:15:</div><div><br></div><div>  101 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:102:12:</div><div><br></div><div>  102 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:104:76:</div><div><br></div><div>  104 |          matrix_n%pd_d(j, :, :, :) = (matrix_p%pd - matrix_m%pd)/(2.0_dp*dx)</div><div>      |                                                                            1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:105:20:</div><div><br></div><div>  105 |          DO i = 1, 3</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:106:23:</div><div><br></div><div>  106 |             DO k = 1, 5</div><div>      |                       1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:107:27:</div><div><br></div><div>  107 |                DO l = 1, 15</div><div>      |                           1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:108:112:</div><div><br></div><div>  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</div><div>      |                                                                                                                1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:109:110:</div><div><br></div><div>  109 |                      WRITE (*, *) "ERROR for DP rotation matrix derivative DP(j,l,k,i), j,l,k,i::", j, l, k, i</div><div>      |                                                                                                              1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:110:66:</div><div><br></div><div>  110 |                      CPABORT("")</div><div>      |                                                                  1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:111:21:</div><div><br></div><div>  111 |                   END IF</div><div>      |                     1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:112:18:</div><div><br></div><div>  112 |                END DO</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:113:15:</div><div><br></div><div>  113 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:114:12:</div><div><br></div><div>  114 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:116:76:</div><div><br></div><div>  116 |          matrix_n%dd_d(j, :, :, :) = (matrix_p%dd - matrix_m%dd)/(2.0_dp*dx)</div><div>      |                                                                            1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:117:20:</div><div><br></div><div>  117 |          DO i = 1, 5</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:118:23:</div><div><br></div><div>  118 |             DO k = 1, 5</div><div>      |                       1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:119:27:</div><div><br></div><div>  119 |                DO l = 1, 15</div><div>      |                           1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:120:112:</div><div><br></div><div>  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</div><div>      |                                                                                                                1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:121:110:</div><div><br></div><div>  121 |                      WRITE (*, *) "ERROR for DD rotation matrix derivative DD(j,l,k,i), j,l,k,i::", j, l, k, i</div><div>      |                                                                                                              1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:122:66:</div><div><br></div><div>  122 |                      CPABORT("")</div><div>      |                                                                  1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:123:21:</div><div><br></div><div>  123 |                   END IF</div><div>      |                     1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:124:18:</div><div><br></div><div>  124 |                END DO</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:125:15:</div><div><br></div><div>  125 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:126:12:</div><div><br></div><div>  126 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:127:9:</div><div><br></div><div>  127 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:128:6:</div><div><br></div><div>  128 |    END DO</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:129:32:</div><div><br></div><div>  129 |    CALL rotmat_release(matrix_p)</div><div>      |                                1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:130:32:</div><div><br></div><div>  130 |    CALL rotmat_release(matrix_m)</div><div>      |                                1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:131:32:</div><div><br></div><div>  131 |    CALL rotmat_release(matrix_n)</div><div>      |                                1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:132:3:</div><div><br></div><div>  132 | END SUBROUTINE check_rotmat_der</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:</div><div><br></div><div>   39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&</div><div>      |       1</div><div>Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:32:7:</div><div><br></div><div>   32 |    USE semi_empirical_int_arrays,       ONLY: &</div><div>      |       1</div><div>Error: Symbol ‘indexb’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:46:</div><div><br></div><div>  156 |    USE semi_empirical_int_num, ONLY: terep_num</div><div>      |                                              1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:</div><div><br></div><div>   39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&</div><div>      |       1</div><div>Error: Symbol ‘rot_2el_2c_first’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:165:16:</div><div><br></div><div>  165 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:166:51:</div><div><br></div><div>  166 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:167:51:</div><div><br></div><div>  167 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rijv</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:168:61:</div><div><br></div><div>  168 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:169:53:</div><div><br></div><div>  169 |    LOGICAL, INTENT(IN)                      :: invert</div><div>      |                                                     1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:170:55:</div><div><br></div><div>  170 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:171:53:</div><div><br></div><div>  171 |    INTEGER, INTENT(IN)                      :: ii, kk</div><div>      |                                                     1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:173:51:</div><div><br></div><div>  173 |       INTENT(IN)                             :: v_d</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:175:41:</div><div><br></div><div>  175 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:178:50:</div><div><br></div><div>  178 |    REAL(KIND=dp), DIMENSION(491)            :: rep</div><div>      |                                                  1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:179:51:</div><div><br></div><div>  179 |    LOGICAL, DIMENSION(45, 45)               :: logv</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:180:60:</div><div><br></div><div>  180 |    REAL(KIND=dp), DIMENSION(45, 45)         :: v_n, v_p, v_m</div><div>      |                                                            1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:182:58:</div><div><br></div><div>  182 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:183:49:</div><div><br></div><div>  183 |    REAL(KIND=dp)                            :: dx, r, r0(3), x(3)</div><div>      |                                                 1</div><div>Error: Symbol ‘dx’ at (1) already has basic type of REAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:184:53:</div><div><br></div><div>  184 |    TYPE(rotmat_type), POINTER               :: matrix</div><div>      |                                                     1</div><div>Error: Symbol ‘matrix’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:185:51:</div><div><br></div><div>  185 |    INTEGER                                  :: imap(3), i, j, k, limkl</div><div>      |                                                   1</div><div>Error: Symbol ‘imap’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:187:19:</div><div><br></div><div>  187 |    NULLIFY (matrix)</div><div>      |                   1</div><div>Error: Unexpected NULLIFY statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:188:17:</div><div><br></div><div>  188 |    dx = 1.0E-6_dp</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:189:14:</div><div><br></div><div>  189 |    imap(1) = 1</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:190:14:</div><div><br></div><div>  190 |    imap(2) = 2</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:191:14:</div><div><br></div><div>  191 |    imap(3) = 3</div><div>      |              1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:192:19:</div><div><br></div><div>  192 |    IF (invert) THEN</div><div>      |                   1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:193:17:</div><div><br></div><div>  193 |       imap(1) = 3</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:194:17:</div><div><br></div><div>  194 |       imap(2) = 2</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:195:17:</div><div><br></div><div>  195 |       imap(3) = 1</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:196:6:</div><div><br></div><div>  196 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:197:25:</div><div><br></div><div>  197 |    limkl = indexb(kk, kk)</div><div>      |                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:199:35:</div><div><br></div><div>  199 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:200:14:</div><div><br></div><div>  200 |    DO j = 1, 3</div><div>      |              1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:201:16:</div><div><br></div><div>  201 |       x = 0.0_dp</div><div>      |                1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:202:21:</div><div><br></div><div>  202 |       x(imap(j)) = dx</div><div>      |                     1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:203:17:</div><div><br></div><div>  203 |       DO i = 1, 2</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:204:41:</div><div><br></div><div>  204 |          r0 = rijv + (-1.0_dp)**(i - 1)*x</div><div>      |                                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:205:38:</div><div><br></div><div>  205 |          r = SQRT(DOT_PRODUCT(r0, r0))</div><div>      |                                      1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:207:35:</div><div><br></div><div>  207 |          CALL rotmat_create(matrix)</div><div>      |                                   1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:208:92:</div><div><br></div><div>  208 |          CALL rotmat(sepi, sepj, r0, r, matrix, do_derivatives=.FALSE., debug_invert=invert)</div><div>      |                                                                                            1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:211:93:</div><div><br></div><div>  211 |          CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper, se_int_control=se_int_control)</div><div>      |                                                                                             1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:213:25:</div><div><br></div><div>  213 |          IF (i == 1) THEN</div><div>      |                         1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:215:53:</div><div><br></div><div>  215 |                                   v_p, lgrad=.FALSE.)</div><div>      |                                                     1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:216:12:</div><div><br></div><div>  216 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:217:25:</div><div><br></div><div>  217 |          IF (i == 2) THEN</div><div>      |                         1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:219:53:</div><div><br></div><div>  219 |                                   v_m, lgrad=.FALSE.)</div><div>      |                                                     1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:220:12:</div><div><br></div><div>  220 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:221:36:</div><div><br></div><div>  221 |          CALL rotmat_release(matrix)</div><div>      |                                    1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:222:9:</div><div><br></div><div>  222 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:224:18:</div><div><br></div><div>  224 |       DO i = 1, 45</div><div>      |                  1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:225:24:</div><div><br></div><div>  225 |          DO k = 1, limkl</div><div>      |                        1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:227:59:</div><div><br></div><div>  227 |             v_n(i, k) = (v_p(i, k) - v_m(i, k))/(2.0_dp*dx)</div><div>      |                                                           1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:228:76:</div><div><br></div><div>  228 |             IF (.NOT. check_value(v_d(j, i, k), v_n(i, k), dx, 0.1_dp)) THEN</div><div>      |                                                                            1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:229:97:</div><div><br></div><div>  229 |                WRITE (*, *) "ERROR for  rot_2el_2c_first derivative V_D(j,i,k), j,i,k::", j, i, k</div><div>      |                                                                                                 1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:230:60:</div><div><br></div><div>  230 |                CPABORT("")</div><div>      |                                                            1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:231:15:</div><div><br></div><div>  231 |             END IF</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:232:12:</div><div><br></div><div>  232 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:233:9:</div><div><br></div><div>  233 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:234:6:</div><div><br></div><div>  234 |    END DO</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:235:3:</div><div><br></div><div>  235 | END SUBROUTINE rot_2el_2c_first_debug</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:255:52:</div><div><br></div><div>  255 |    USE semi_empirical_int_num, ONLY: ssss_nucint_num</div><div>      |                                                    1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:260:16:</div><div><br></div><div>  260 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:261:51:</div><div><br></div><div>  261 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:262:48:</div><div><br></div><div>  262 |    REAL(dp), INTENT(IN)                     :: r</div><div>      |                                                1</div><div>Error: Symbol ‘r’ at (1) already has basic type of REAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:263:52:</div><div><br></div><div>  263 |    REAL(dp), INTENT(IN)                     :: dssss</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:264:52:</div><div><br></div><div>  264 |    INTEGER, INTENT(IN)                      :: itype</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:265:61:</div><div><br></div><div>  265 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:266:58:</div><div><br></div><div>  266 |    TYPE(se_taper_type), POINTER                :: se_taper</div><div>      |                                                          1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:268:41:</div><div><br></div><div>  268 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:271:81:</div><div><br></div><div>  271 |    REAL(dp)                                 :: delta, nssss, od, rn, ssssm, ssssp</div><div>      |                                                                                 1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:272:58:</div><div><br></div><div>  272 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:274:20:</div><div><br></div><div>  274 |    delta = 1.0E-8_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:275:20:</div><div><br></div><div>  275 |    od = 0.5_dp/delta</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:276:17:</div><div><br></div><div>  276 |    rn = r + delta</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:277:79:</div><div><br></div><div>  277 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssp, itype, se_taper, se_int_control)</div><div>      |                                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:278:17:</div><div><br></div><div>  278 |    rn = r - delta</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:279:79:</div><div><br></div><div>  279 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssm, itype, se_taper, se_int_control)</div><div>      |                                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:280:29:</div><div><br></div><div>  280 |    nssss = od*(ssssp - ssssm)</div><div>      |                             1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:282:35:</div><div><br></div><div>  282 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:283:59:</div><div><br></div><div>  283 |    IF (.NOT. check_value(nssss, dssss, delta, 0.1_dp)) THEN</div><div>      |                                                           1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:284:51:</div><div><br></div><div>  284 |       WRITE (*, *) "ERROR for SSSS derivative SSSS"</div><div>      |                                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:285:51:</div><div><br></div><div>  285 |       CPABORT("")</div><div>      |                                                   1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:286:6:</div><div><br></div><div>  286 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:287:3:</div><div><br></div><div>  287 | END SUBROUTINE check_dssss_nucint_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:307:52:</div><div><br></div><div>  307 |    USE semi_empirical_int_num, ONLY: core_nucint_num</div><div>      |                                                    1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:312:16:</div><div><br></div><div>  312 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:313:51:</div><div><br></div><div>  313 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:314:48:</div><div><br></div><div>  314 |    REAL(dp), INTENT(IN)                     :: r</div><div>      |                                                1</div><div>Error: Symbol ‘r’ at (1) already has basic type of REAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:315:52:</div><div><br></div><div>  315 |    REAL(dp), DIMENSION(10, 2), INTENT(IN)   :: dcore</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:316:52:</div><div><br></div><div>  316 |    INTEGER, INTENT(IN)                      :: itype</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:317:61:</div><div><br></div><div>  317 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:318:55:</div><div><br></div><div>  318 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:320:41:</div><div><br></div><div>  320 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:323:48:</div><div><br></div><div>  323 |    INTEGER                                  :: i, j</div><div>      |                                                1</div><div>Error: Symbol ‘i’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:324:60:</div><div><br></div><div>  324 |    REAL(dp)                                 :: delta, od, rn</div><div>      |                                                            1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:325:66:</div><div><br></div><div>  325 |    REAL(dp), DIMENSION(10, 2)               :: corem, corep, ncore</div><div>      |                                                                  1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:326:58:</div><div><br></div><div>  326 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:328:20:</div><div><br></div><div>  328 |    delta = 1.0E-8_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:329:20:</div><div><br></div><div>  329 |    od = 0.5_dp/delta</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:330:17:</div><div><br></div><div>  330 |    rn = r + delta</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:331:79:</div><div><br></div><div>  331 |    CALL core_nucint_num(sepi, sepj, rn, corep, itype, se_taper, se_int_control)</div><div>      |                                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:332:17:</div><div><br></div><div>  332 |    rn = r - delta</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:333:79:</div><div><br></div><div>  333 |    CALL core_nucint_num(sepi, sepj, rn, corem, itype, se_taper, se_int_control)</div><div>      |                                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:334:29:</div><div><br></div><div>  334 |    ncore = od*(corep - corem)</div><div>      |                             1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:336:35:</div><div><br></div><div>  336 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:337:14:</div><div><br></div><div>  337 |    DO i = 1, 2</div><div>      |              1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:338:18:</div><div><br></div><div>  338 |       DO j = 1, 10</div><div>      |                  1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:339:77:</div><div><br></div><div>  339 |          IF (.NOT. check_value(ncore(j, i), dcore(j, i), delta, 0.1_dp)) THEN</div><div>      |                                                                             1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:340:75:</div><div><br></div><div>  340 |             WRITE (*, *) "ERROR for CORE derivative CORE(j,i), j,i::", j, i</div><div>      |                                                                           1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:341:57:</div><div><br></div><div>  341 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:342:12:</div><div><br></div><div>  342 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:343:9:</div><div><br></div><div>  343 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:344:6:</div><div><br></div><div>  344 |    END DO</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:345:3:</div><div><br></div><div>  345 | END SUBROUTINE check_dcore_nucint_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:362:16:</div><div><br></div><div>  362 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:363:69:</div><div><br></div><div>  363 |    REAL(KIND=dp)                            :: num, ana, thrs, minval</div><div>      |                                                                     1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:364:53:</div><div><br></div><div>  364 |    LOGICAL                                  :: passed</div><div>      |                                                     1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:366:18:</div><div><br></div><div>  366 |    passed = .TRUE.</div><div>      |                  1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:368:58:</div><div><br></div><div>  368 |    IF ((ABS(num) < minval) .AND. (ABS(ana) > minval)) THEN</div><div>      |                                                          1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:369:50:</div><div><br></div><div>  369 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs</div><div>      |                                                  1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:370:63:</div><div><br></div><div>  370 |    ELSE IF ((ABS(num) > minval) .AND. (ABS(ana) < minval)) THEN</div><div>      |                                                               1</div><div>Error: Unexpected ELSE IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:371:50:</div><div><br></div><div>  371 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs</div><div>      |                                                  1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:372:63:</div><div><br></div><div>  372 |    ELSE IF ((ABS(num) < minval) .AND. (ABS(ana) < minval)) THEN</div><div>      |                                                               1</div><div>Error: Unexpected ELSE IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:374:12:</div><div><br></div><div>  374 |       RETURN</div><div>      |            1</div><div>Error: Unexpected RETURN statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:375:6:</div><div><br></div><div>  375 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:376:48:</div><div><br></div><div>  376 |    IF (ABS((num - ana)/num*100._dp) > thrs) THEN</div><div>      |                                                1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:377:51:</div><div><br></div><div>  377 |       WRITE (*, *) ABS(num - ana)/num*100._dp, thrs</div><div>      |                                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:378:22:</div><div><br></div><div>  378 |       passed = .FALSE.</div><div>      |                      1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:379:6:</div><div><br></div><div>  379 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:380:25:</div><div><br></div><div>  380 |    IF (.NOT. passed) THEN</div><div>      |                         1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:381:39:</div><div><br></div><div>  381 |       WRITE (*, *) "ANALYTICAL ::", ana</div><div>      |                                       1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:382:39:</div><div><br></div><div>  382 |       WRITE (*, *) "NUMERICAL  ::", num</div><div>      |                                       1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:383:6:</div><div><br></div><div>  383 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:384:3:</div><div><br></div><div>  384 | END FUNCTION check_value</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:408:48:</div><div><br></div><div>  408 |                                      drotnuc_num</div><div>      |                                                1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:413:16:</div><div><br></div><div>  413 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:414:51:</div><div><br></div><div>  414 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:415:51:</div><div><br></div><div>  415 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:416:52:</div><div><br></div><div>  416 |    INTEGER, INTENT(IN)                      :: itype</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:417:61:</div><div><br></div><div>  417 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:418:55:</div><div><br></div><div>  418 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:420:56:</div><div><br></div><div>  420 |       OPTIONAL                               :: e1b, e2a</div><div>      |                                                        1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:422:58:</div><div><br></div><div>  422 |       INTENT(IN), OPTIONAL                   :: de1b, de2a</div><div>      |                                                          1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:424:41:</div><div><br></div><div>  424 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:427:48:</div><div><br></div><div>  427 |    INTEGER                                  :: i, j</div><div>      |                                                1</div><div>Error: Symbol ‘i’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:429:65:</div><div><br></div><div>  429 |                                                lgrad, check_value</div><div>      |                                                                 1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:430:52:</div><div><br></div><div>  430 |    REAL(dp)                                 :: delta</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:431:57:</div><div><br></div><div>  431 |    REAL(KIND=dp), DIMENSION(45)             :: e1b2, e2a2</div><div>      |                                                         1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:432:59:</div><div><br></div><div>  432 |    REAL(KIND=dp), DIMENSION(3, 45)          :: de1b2, de2a2</div><div>      |                                                           1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:434:23:</div><div><br></div><div>  434 |    l_e1b = PRESENT(e1b)</div><div>      |                       1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:435:23:</div><div><br></div><div>  435 |    l_e2a = PRESENT(e2a)</div><div>      |                       1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:436:25:</div><div><br></div><div>  436 |    l_de1b = PRESENT(de1b)</div><div>      |                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:437:25:</div><div><br></div><div>  437 |    l_de2a = PRESENT(de2a)</div><div>      |                         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:438:29:</div><div><br></div><div>  438 |    lgrad = l_de1b .OR. l_de2a</div><div>      |                             1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:439:20:</div><div><br></div><div>  439 |    delta = 1.0E-5_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:441:35:</div><div><br></div><div>  441 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:442:90:</div><div><br></div><div>  442 |    CALL rotnuc_num(sepi, sepj, rijv, e1b2, e2a2, itype, se_int_control, se_taper=se_taper)</div><div>      |                                                                                          1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:443:18:</div><div><br></div><div>  443 |    IF (l_e1b) THEN</div><div>      |                  1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:444:18:</div><div><br></div><div>  444 |       DO j = 1, 45</div><div>      |                  1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:445:68:</div><div><br></div><div>  445 |          IF (.NOT. check_value(e1b2(j), e1b(j), delta, 0.1_dp)) THEN</div><div>      |                                                                    1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:446:61:</div><div><br></div><div>  446 |             WRITE (*, *) "ERROR for E1B value E1B(j), j::", j</div><div>      |                                                             1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:447:57:</div><div><br></div><div>  447 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:448:12:</div><div><br></div><div>  448 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:449:9:</div><div><br></div><div>  449 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:450:6:</div><div><br></div><div>  450 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:451:18:</div><div><br></div><div>  451 |    IF (l_e2a) THEN</div><div>      |                  1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:452:18:</div><div><br></div><div>  452 |       DO J = 1, 45</div><div>      |                  1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:453:68:</div><div><br></div><div>  453 |          IF (.NOT. check_value(e2a2(j), e2a(j), delta, 0.1_dp)) THEN</div><div>      |                                                                    1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:454:61:</div><div><br></div><div>  454 |             WRITE (*, *) "ERROR for E2A value E2A(j), j::", j</div><div>      |                                                             1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:455:57:</div><div><br></div><div>  455 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:456:12:</div><div><br></div><div>  456 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:457:9:</div><div><br></div><div>  457 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:458:6:</div><div><br></div><div>  458 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:461:18:</div><div><br></div><div>  461 |    IF (lgrad) THEN</div><div>      |                  1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:463:72:</div><div><br></div><div>  463 |                        se_int_control=se_int_control, se_taper=se_taper)</div><div>      |                                                                        1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:464:22:</div><div><br></div><div>  464 |       IF (l_de1b) THEN</div><div>      |                      1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:465:20:</div><div><br></div><div>  465 |          DO i = 1, 3</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:466:24:</div><div><br></div><div>  466 |             DO j = 1, 45</div><div>      |                        1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:468:45:</div><div><br></div><div>  468 |                IF (ABS(e1b2(j)) > delta) THEN</div><div>      |                                             1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:469:85:</div><div><br></div><div>  469 |                   IF (.NOT. check_value(de1b2(i, j), de1b(i, j), delta, 0.1_dp)) THEN</div><div>      |                                                                                     1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:470:88:</div><div><br></div><div>  470 |                      WRITE (*, *) "ERROR for derivative of E1B.  DE1B(i,j), i,j::", i, j</div><div>      |                                                                                        1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:471:66:</div><div><br></div><div>  471 |                      CPABORT("")</div><div>      |                                                                  1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:472:21:</div><div><br></div><div>  472 |                   END IF</div><div>      |                     1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:473:18:</div><div><br></div><div>  473 |                END IF</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:474:15:</div><div><br></div><div>  474 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:475:12:</div><div><br></div><div>  475 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:476:9:</div><div><br></div><div>  476 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:477:22:</div><div><br></div><div>  477 |       IF (l_de2a) THEN</div><div>      |                      1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:478:20:</div><div><br></div><div>  478 |          DO i = 1, 3</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:479:24:</div><div><br></div><div>  479 |             DO j = 1, 45</div><div>      |                        1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:481:45:</div><div><br></div><div>  481 |                IF (ABS(e2a2(j)) > delta) THEN</div><div>      |                                             1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:482:85:</div><div><br></div><div>  482 |                   IF (.NOT. check_value(de2a2(i, j), de2a(i, j), delta, 0.1_dp)) THEN</div><div>      |                                                                                     1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:483:88:</div><div><br></div><div>  483 |                      WRITE (*, *) "ERROR for derivative of E2A.  DE2A(i,j), i,j::", i, j</div><div>      |                                                                                        1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:484:66:</div><div><br></div><div>  484 |                      CPABORT("")</div><div>      |                                                                  1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:485:21:</div><div><br></div><div>  485 |                   END IF</div><div>      |                     1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:486:18:</div><div><br></div><div>  486 |                END IF</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:487:15:</div><div><br></div><div>  487 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:488:12:</div><div><br></div><div>  488 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:489:9:</div><div><br></div><div>  489 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:490:6:</div><div><br></div><div>  490 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:491:3:</div><div><br></div><div>  491 | END SUBROUTINE check_drotnuc_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:513:50:</div><div><br></div><div>  513 |                                      dcorecore_num</div><div>      |                                                  1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:518:16:</div><div><br></div><div>  518 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:519:51:</div><div><br></div><div>  519 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:520:51:</div><div><br></div><div>  520 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:521:52:</div><div><br></div><div>  521 |    INTEGER, INTENT(IN)                      :: itype</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:522:51:</div><div><br></div><div>  522 |    REAL(dp), INTENT(IN), OPTIONAL           :: enuc</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:524:50:</div><div><br></div><div>  524 |       OPTIONAL                            :: denuc</div><div>      |                                                  1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:525:61:</div><div><br></div><div>  525 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:526:55:</div><div><br></div><div>  526 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:528:41:</div><div><br></div><div>  528 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:531:58:</div><div><br></div><div>  531 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:532:48:</div><div><br></div><div>  532 |    INTEGER                                  :: j</div><div>      |                                                1</div><div>Error: Symbol ‘j’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:533:62:</div><div><br></div><div>  533 |    REAL(dp)                                 :: enuc_num, delta</div><div>      |                                                              1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:534:56:</div><div><br></div><div>  534 |    REAL(dp), DIMENSION(3)                   :: denuc_num</div><div>      |                                                        1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:536:35:</div><div><br></div><div>  536 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:537:20:</div><div><br></div><div>  537 |    delta = 1.0E-7_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:539:26:</div><div><br></div><div>  539 |    IF (PRESENT(enuc)) THEN</div><div>      |                          1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:540:84:</div><div><br></div><div>  540 |       CALL corecore_num(sepi, sepj, rijv, enuc_num, itype, se_int_control, se_taper)</div><div>      |                                                                                    1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:541:66:</div><div><br></div><div>  541 |       IF (.NOT. check_value(enuc, enuc_num, delta, 0.001_dp)) THEN</div><div>      |                                                                  1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:542:96:</div><div><br></div><div>  542 |          WRITE (*, *) "ERROR for CORE-CORE energy value (numerical different from analytical)!!"</div><div>      |                                                                                                1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:543:54:</div><div><br></div><div>  543 |          CPABORT("")</div><div>      |                                                      1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:544:9:</div><div><br></div><div>  544 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:545:6:</div><div><br></div><div>  545 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:546:27:</div><div><br></div><div>  546 |    IF (PRESENT(denuc)) THEN</div><div>      |                           1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:547:93:</div><div><br></div><div>  547 |       CALL dcorecore_num(sepi, sepj, rijv, denuc_num, itype, delta, se_int_control, se_taper)</div><div>      |                                                                                             1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:548:17:</div><div><br></div><div>  548 |       DO j = 1, 3</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:549:77:</div><div><br></div><div>  549 |          IF (.NOT. check_value(denuc(j), denuc_num(j), delta, 0.001_dp)) THEN</div><div>      |                                                                             1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:550:126:</div><div><br></div><div>  550 |             WRITE (*, *) "ERROR for CORE-CORE energy derivative value (numerical different from analytical). DENUC(j), j::", j</div><div>      |                                                                                                                              1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:551:57:</div><div><br></div><div>  551 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:552:12:</div><div><br></div><div>  552 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:553:9:</div><div><br></div><div>  553 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:554:6:</div><div><br></div><div>  554 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:555:3:</div><div><br></div><div>  555 | END SUBROUTINE check_dcorecore_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:7:</div><div><br></div><div>  156 |    USE semi_empirical_int_num, ONLY: terep_num</div><div>      |       1</div><div>......</div><div>  576 |    USE semi_empirical_int_num, ONLY: terep_num</div><div>      |                                              2</div><div>Error: Symbol ‘terep_num’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:581:16:</div><div><br></div><div>  581 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:582:51:</div><div><br></div><div>  582 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:583:48:</div><div><br></div><div>  583 |    REAL(dp), INTENT(IN)                     :: r</div><div>      |                                                1</div><div>Error: Symbol ‘r’ at (1) already has basic type of REAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:584:54:</div><div><br></div><div>  584 |    REAL(dp), DIMENSION(491), INTENT(IN)     :: ri, dri</div><div>      |                                                      1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:585:61:</div><div><br></div><div>  585 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:586:52:</div><div><br></div><div>  586 |    LOGICAL, INTENT(IN)                      :: lgrad</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:587:55:</div><div><br></div><div>  587 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:589:41:</div><div><br></div><div>  589 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:592:58:</div><div><br></div><div>  592 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:593:48:</div><div><br></div><div>  593 |    INTEGER                                  :: j, i</div><div>      |                                                1</div><div>Error: Symbol ‘j’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:594:60:</div><div><br></div><div>  594 |    REAL(dp)                                 :: delta, od, rn</div><div>      |                                                            1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:595:65:</div><div><br></div><div>  595 |    REAL(dp), DIMENSION(491)                 :: nri, ri0, rim, rip</div><div>      |                                                                 1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:597:20:</div><div><br></div><div>  597 |    delta = 1.0E-8_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:598:20:</div><div><br></div><div>  598 |    od = 0.5_dp/delta</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:599:9:</div><div><br></div><div>  599 |    rn = r</div><div>      |         1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:600:64:</div><div><br></div><div>  600 |    CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control)</div><div>      |                                                                1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:601:18:</div><div><br></div><div>  601 |    IF (lgrad) THEN</div><div>      |                  1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:602:20:</div><div><br></div><div>  602 |       rn = r + delta</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:603:67:</div><div><br></div><div>  603 |       CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control)</div><div>      |                                                                   1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:604:20:</div><div><br></div><div>  604 |       rn = r - delta</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:605:67:</div><div><br></div><div>  605 |       CALL terep_num(sepi, sepj, rn, rim, se_taper, se_int_control)</div><div>      |                                                                   1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:606:26:</div><div><br></div><div>  606 |       nri = od*(rip - rim)</div><div>      |                          1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:607:6:</div><div><br></div><div>  607 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:609:35:</div><div><br></div><div>  609 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:610:16:</div><div><br></div><div>  610 |    DO j = 1, 491</div><div>      |                1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:611:53:</div><div><br></div><div>  611 |       IF (ABS(ri(j) - ri0(j)) > EPSILON(0.0_dp)) THEN</div><div>      |                                                     1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:612:75:</div><div><br></div><div>  612 |          WRITE (*, *) "Error in value of the integral RI", j, ri(j), ri0(j)</div><div>      |                                                                           1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:613:54:</div><div><br></div><div>  613 |          CPABORT("")</div><div>      |                                                      1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:614:9:</div><div><br></div><div>  614 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:615:21:</div><div><br></div><div>  615 |       IF (lgrad) THEN</div><div>      |                     1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:616:76:</div><div><br></div><div>  616 |          IF (.NOT. check_value(dri(j), nri(j), delta*100.0_dp, 0.1_dp)) THEN</div><div>      |                                                                            1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:617:77:</div><div><br></div><div>  617 |             WRITE (*, *) "ERROR for derivative of RI integral, RI(j), j::", j</div><div>      |                                                                             1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:618:72:</div><div><br></div><div>  618 |             WRITE (*, *) "FULL SET OF INTEGRALS: INDX  ANAL  NUM   DIFF"</div><div>      |                                                                        1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:619:25:</div><div><br></div><div>  619 |             DO i = 1, 491</div><div>      |                         1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:620:74:</div><div><br></div><div>  620 |                WRITE (*, '(I5,3F15.9)') i, dri(i), nri(i), nri(i) - dri(i)</div><div>      |                                                                          1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:621:15:</div><div><br></div><div>  621 |             END DO</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:622:57:</div><div><br></div><div>  622 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:623:12:</div><div><br></div><div>  623 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:624:9:</div><div><br></div><div>  624 |       END IF</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:625:6:</div><div><br></div><div>  625 |    END DO</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:626:3:</div><div><br></div><div>  626 | END SUBROUTINE check_dterep_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:</div><div><br></div><div>   28 |    USE kinds,                           ONLY: dp</div><div>      |       1</div><div>Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:647:48:</div><div><br></div><div>  647 |                                      drotint_num</div><div>      |                                                1</div><div>Error: Unexpected USE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:</div><div><br></div><div>   44 |    USE semi_empirical_types,            ONLY: rotmat_create,&</div><div>      |       1</div><div>Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:</div><div><br></div><div>    4 |   USE base_hooks,                      ONLY: cp__a,&</div><div>      |      1</div><div>Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:652:16:</div><div><br></div><div>  652 |    IMPLICIT NONE</div><div>      |                1</div><div>Error: Duplicate IMPLICIT NONE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:653:51:</div><div><br></div><div>  653 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj</div><div>      |                                                   1</div><div>Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:654:51:</div><div><br></div><div>  654 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv</div><div>      |                                                   1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:656:49:</div><div><br></div><div>  656 |       OPTIONAL                               :: w</div><div>      |                                                 1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:658:50:</div><div><br></div><div>  658 |       INTENT(IN), OPTIONAL                   :: dw</div><div>      |                                                  1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:659:61:</div><div><br></div><div>  659 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control</div><div>      |                                                             1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:660:55:</div><div><br></div><div>  660 |    TYPE(se_taper_type), POINTER             :: se_taper</div><div>      |                                                       1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:662:41:</div><div><br></div><div>  662 |    CHARACTER(len=*), PARAMETER :: moduleN = 'semi_empirical_int_debug', &</div><div>      |                                         1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:665:49:</div><div><br></div><div>  665 |    REAL(dp), DIMENSION(2025)                :: w2</div><div>      |                                                 1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:666:50:</div><div><br></div><div>  666 |    REAL(dp), DIMENSION(3, 2025)             :: dw2</div><div>      |                                                  1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:667:58:</div><div><br></div><div>  667 |    LOGICAL                                  :: check_value</div><div>      |                                                          1</div><div>Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:668:48:</div><div><br></div><div>  668 |    INTEGER                                  :: j, i</div><div>      |                                                1</div><div>Error: Symbol ‘j’ at (1) already has basic type of INTEGER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:669:52:</div><div><br></div><div>  669 |    REAL(KIND=dp)                            :: delta</div><div>      |                                                    1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:671:20:</div><div><br></div><div>  671 |    delta = 1.0E-6_dp</div><div>      |                    1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:672:35:</div><div><br></div><div>  672 |    WRITE (*, *) "DEBUG::"//routineP</div><div>      |                                   1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:673:23:</div><div><br></div><div>  673 |    IF (PRESENT(w)) THEN</div><div>      |                       1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:674:17:</div><div><br></div><div>  674 |       w2 = 0.0_dp</div><div>      |                 1</div><div>Error: Unexpected assignment statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:675:78:</div><div><br></div><div>  675 |       CALL rotint_num(sepi, sepj, rijv, w2, se_int_control, se_taper=se_taper)</div><div>      |                                                                              1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:676:20:</div><div><br></div><div>  676 |       DO j = 1, 2025</div><div>      |                    1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:677:64:</div><div><br></div><div>  677 |          IF (.NOT. check_value(w(j), w2(j), delta, 0.1_dp)) THEN</div><div>      |                                                                1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:678:64:</div><div><br></div><div>  678 |             WRITE (*, *) "ERROR for integral value W(j), j::", j</div><div>      |                                                                1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:679:57:</div><div><br></div><div>  679 |             CPABORT("")</div><div>      |                                                         1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:680:12:</div><div><br></div><div>  680 |          END IF</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:681:9:</div><div><br></div><div>  681 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:682:6:</div><div><br></div><div>  682 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:683:24:</div><div><br></div><div>  683 |    IF (PRESENT(dw)) THEN</div><div>      |                        1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:688:108:</div><div><br></div><div>  688 |       CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta, se_int_control=se_int_control, se_taper=se_taper)</div><div>      |                                                                                                            1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:689:93:</div><div><br></div><div>  689 |       CALL rotint_num(sepi, sepj, rijv, w2, se_int_control=se_int_control, se_taper=se_taper)</div><div>      |                                                                                             1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:690:17:</div><div><br></div><div>  690 |       DO i = 1, 3</div><div>      |                 1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:691:23:</div><div><br></div><div>  691 |          DO j = 1, 2025</div><div>      |                       1</div><div>Error: Unexpected DO statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:692:76:</div><div><br></div><div>  692 |             IF ((ABS(w2(j)) > delta) .AND. (ABS(dw2(i, j)) > delta*10)) THEN</div><div>      |                                                                            1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:693:78:</div><div><br></div><div>  693 |                IF (.NOT. check_value(dw(i, j), dw2(i, j), delta, 0.1_dp)) THEN</div><div>      |                                                                              1</div><div>Error: Unexpected block IF statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:694:101:</div><div><br></div><div>  694 |                   WRITE (*, *) "ERROR for derivative of the integral value W(j). DW(i,j) i,j::", i, j</div><div>      |                                                                                                     1</div><div>Error: Unexpected WRITE statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:695:63:</div><div><br></div><div>  695 |                   CPABORT("")</div><div>      |                                                               1</div><div>Error: Unexpected CALL statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:696:18:</div><div><br></div><div>  696 |                END IF</div><div>      |                  1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:697:15:</div><div><br></div><div>  697 |             END IF</div><div>      |               1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:698:12:</div><div><br></div><div>  698 |          END DO</div><div>      |            1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:699:9:</div><div><br></div><div>  699 |       END DO</div><div>      |         1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:700:6:</div><div><br></div><div>  700 |    END IF</div><div>      |      1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:701:3:</div><div><br></div><div>  701 | END SUBROUTINE check_rotint_ana</div><div>      |   1</div><div>Error: Expecting END MODULE statement at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:61:50:</div><div><br></div><div>   61 |    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'semi_empirical_int_ana'</div><div>      |                                                  1</div><div>Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:62:70:</div><div><br></div><div>   62 |    LOGICAL, PARAMETER, PRIVATE          :: debug_this_module = .FALSE.</div><div>      |                                                                      1</div><div>Error: Unexpected data declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:63:66:</div><div><br></div><div>   63 |    PUBLIC :: rotnuc_ana, rotint_ana, corecore_ana, corecore_el_ana</div><div>      |                                                                  1</div><div>Error: Unexpected attribute declaration statement in MODULE at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:33:56:</div><div><br></div><div>   33 |    LOGICAL, INTENT(IN)                      :: do_invert</div><div>      |                                                        1</div><div>Error: Symbol at (1) is not a DUMMY variable</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:31:51:</div><div><br></div><div>   31 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rjiv</div><div>      |                                                   1</div><div>Error: Symbol at (1) is not a DUMMY variable</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1628:27:</div><div><br></div><div> 1628 |       IF (debug_this_module) THEN</div><div>      |                           1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1383:33:</div><div><br></div><div> 1383 |             IF (debug_this_module) THEN</div><div>      |                                 1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1034:27:</div><div><br></div><div> 1034 |       IF (debug_this_module .AND. lgrad) THEN</div><div>      |                           1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:930:27:</div><div><br></div><div>  930 |       IF (debug_this_module .AND. lgrad) THEN</div><div>      |                           1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:626:30:</div><div><br></div><div>  626 |          IF (debug_this_module) THEN</div><div>      |                              1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:320:30:</div><div><br></div><div>  320 |          IF (debug_this_module) THEN</div><div>      |                              1</div><div>Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1629:85:</div><div><br></div><div> 1629 |          CALL check_dterep_ana(sepi, sepj, rij, rep, rep_d, se_int_control, se_taper=se_taper, &</div><div>      |                                                                                     1</div><div>Error: Keyword argument requires explicit interface for procedure ‘check_dterep_ana’ at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1385:73:</div><div><br></div><div> 1385 |                CALL check_rotint_ana(sepi, sepj, rijv, w, se_int_control=se_int_control, se_taper=se_taper)</div><div>      |                                                                         1</div><div>Error: Keyword argument requires explicit interface for procedure ‘check_rotint_ana’ at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1532:58:</div><div><br></div><div> 1532 |                CALL check_rotint_ana(sepi, sepj, rijv, dw=dw, se_int_control=se_int_control, se_taper=se_taper)</div><div>      |                                                          1</div><div>Error: Keyword argument requires explicit interface for procedure ‘check_rotint_ana’ at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1035:93:</div><div><br></div><div> 1035 |          CALL check_dcore_nucint_ana(sepi, sepj, rij, dcore, itype, se_int_control, se_taper=se_taper)</div><div>      |                                                                                             1</div><div>Error: Keyword argument requires explicit interface for procedure ‘check_dcore_nucint_ana’ at (1)</div><div>/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:931:93:</div><div><br></div><div>  931 |          CALL check_dssss_nucint_ana(sepi, sepj, rij, dssss, itype, se_int_control, se_taper=se_taper)</div><div>      |                                                                                             1</div><div>Error: Keyword argument requires explicit interface for procedure ‘check_dssss_nucint_ana’ at (1)</div><div>make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505: semi_empirical_int_ana.o] Error 1</div><div>make[3]: *** Waiting for unfinished jobs....</div><div>make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2</div><div>make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2</div><div>make: *** [Makefile:121: all] Error 2</div></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 13 gennaio 2021 alle 15:24:59 UTC+1 tiz...@chem.uzh.ch ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Mauro,
<br>
<br>I don't see the error just yet, but maybe a
<br>
<br>   make ARCH=... VERSION=... realclean
<br>
<br>(with the ARCH and VERSION you've been using before) to start from 
<br>scratch might help.
<br>
<br>Some other remarks wrt your arch file:
<br>
<br>* you are specifying FFTW in includes, yet you don't have `-D__FFTW3`.
<br>* `-fexceptions` should not be necessary (could be a Cygwin thing, though)
<br>* you are building with MPI, yet `-D__parallel` and `-D__SCALAPACK` and 
<br>  are missing
<br>* the required flags to pass to Fortran are:
<br>   -fbacktrace -ffree-form -fimplicit-none -std=f2008
<br>
<br>Maybe use the arch file below as a starting point (untested, though) and 
<br>install ScaLAPACK if not yet done.
<br>
<br>Best,
<br>Tiziano
<br>
<br>CC       = mpicc
<br>
<br>FC       = mpifort
<br>
<br>LD       = mpifort
<br>
<br>AR       = ar -r
<br>
<br>
<br>
<br>FFTW_INC    = /usr/include
<br>
<br>FFTW_LIB    = /usr/lib
<br>
<br>
<br>
<br>SPGLIB_INC  = /usr/local/include
<br>
<br>SPGLIB_LIB  = /usr/local/lib
<br>
<br>
<br>
<br>LIBXC_LIB   = /home/sgroi/apps/libxc/lib
<br>
<br>LIBXC_INC   = /home/sgroi/apps/libxc/include
<br>
<br>
<br>
<br>LIBINT_LIB  = /usr/local/lib
<br>
<br>LIBINT_INC  = /usr/local/include
<br>
<br>
<br>
<br>DFLAGS   = -D__FFTW3 -D__SPGLIB -D__LIBXC -D__LIBINT
<br>  -D__parallel -D__SCALAPACK
<br>
<br>CFLAGS   = -fno-omit-frame-pointer -g -funroll-loops -fopenmp -std=c11 
<br>-O3 $(DFLAGS)
<br>
<br>FCFLAGS  = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -g -O3 
<br>-funroll-loops -fopenmp $(DFLAGS)
<br>FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC)
<br>
<br>
<br>
<br>LDFLAGS  = $(FCFLAGS)
<br>
<br>
<br>LIBS       += $(LIBXC_LIB)/libxcf03.a
<br>
<br>LIBS       += $(LIBXC_LIB)/libxc.a
<br>
<br>LIBS       += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
<br>LIBS       += -L$(SPGLIB_LIB) -lsymspg
<br>
<br>LIBS       += $(LIBINT_LIB)/libint2.a
<br>
<br>LIBS       += -lscalapack -llapack -lblas
<br>LIBS       += -ldl -lpthread -lmpi -lstdc++
<br>
<br>
<br>On 1/13/21 2:40 PM, Mauro Sgroi wrote:
<br>> Dear Tiziano,
<br>> thanks a lot.
<br>> I'm actually using version 4.3.4 and libint-cp2k (version 2.6).
<br>> I removed the not-necessary flags and linked to the correct libxc.
<br>> But now I get many other errors that I'm attaching in the log file.
<br>> Thanks a lot and best regards,
<br>> Mauro.
<br>> 
<br>> Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1 
<br>> <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> ha scritto:
<br>> 
<br>>     Hi Mauro,
<br>> 
<br>>     CP2K-8.1 only builds with libxc-4.3.x, we are testing against
<br>>     libxc-4.3.4. If you've installed libxc-5 before please make sure that
<br>>     the currently referenced path actually contains libxc-4.3.4.
<br>> 
<br>>     For libint, please note that CP2K needs a custom configuration of it,
<br>>     rather than a standard libint. To get a preconfigured libint for this
<br>>     purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here:
<br>>     <a href="https://github.com/cp2k/libint-cp2k/releases" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/libint-cp2k/releases&source=gmail&ust=1610634841058000&usg=AFQjCNGjoJ9-Mr3VPpUUKEeJHme55HbqpA">https://github.com/cp2k/libint-cp2k/releases</a>
<br>>     <<a href="https://github.com/cp2k/libint-cp2k/releases" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://github.com/cp2k/libint-cp2k/releases&source=gmail&ust=1610634841058000&usg=AFQjCNGjoJ9-Mr3VPpUUKEeJHme55HbqpA">https://github.com/cp2k/libint-cp2k/releases</a>>
<br>> 
<br>>     Furthermore your DFLAGS contain flags which are not used anymore, like
<br>>     __FFTSG. Also '-lgsl' should not be necessary.
<br>> 
<br>>     Hope this helps,
<br>>     Best regards,
<br>>     Tiziano
<br>> 
<br>>     On 1/13/21 12:03 PM, Mauro Sgroi wrote:
<br>>      > Dear all,
<br>>      > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in Italy.
<br>>      >
<br>>      > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried
<br>>     with
<br>>      > version 4.3.4 and 5.0) and libint (2.6).
<br>>      >
<br>>      > My arch file is:
<br>>      > CC       = mpicc
<br>>      > CPP      =
<br>>      > FC       = mpif90
<br>>      > LD       = mpif90
<br>>      > AR       = ar -r
<br>>      >
<br>>      > FFTW_INC    = /usr/include
<br>>      > FFTW_LIB    = /usr/lib
<br>>      >
<br>>      > SPGLIB_INC  = /usr/local/include
<br>>      > SPGLIB_LIB  = /usr/local/lib
<br>>      >
<br>>      > LIBXC_LIB   = /home/sgroi/apps/libxc/lib
<br>>      > LIBXC_INC   = /home/sgroi/apps/libxc/include
<br>>      >
<br>>      > LIBINT_LIB  = /usr/local/lib
<br>>      > LIBINT_INC  = /usr/local/include
<br>>      >
<br>>      > CPPFLAGS =
<br>>      > CFLAGS   = -O2 -fopenmp -fexceptions
<br>>      > DFLAGS   = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
<br>>     -D__MPI_VERSION=3
<br>>      > -D__LIBXC -D__LIBINT
<br>>      >
<br>>      > FCFLAGS  = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form
<br>>      > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none
<br>>      > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC)
<br>>     -I$(LIBINT_INC)
<br>>      >
<br>>      > LDFLAGS  = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000
<br>>      >
<br>>      > LIBS       += $(LIBXC_LIB)/libxcf03.a
<br>>      > LIBS       += $(LIBXC_LIB)/libxc.a
<br>>      > LIBS       += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads
<br>>      > LIBS       += -L$(SPGLIB_LIB) -lsymspg
<br>>      > LIBS       += /usr/local/lib/libint2.a
<br>>      > LIBS       += -llapack -lblas -lgfortran
<br>>      > LIBS       += -ldl -lpthread -lstdc++ -lgsl -lz
<br>>      >
<br>>      > I get the following error:
<br>>      >
<br>>      > mpif90  -c -O2 -fopenmp -fexceptions  -funroll-loops
<br>>     -ftree-vectorize
<br>>      > -ffree-form  -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
<br>>     -D__MPI_VERSION=3
<br>>      > -D__LIBXC -D__LIBINT  -std=f2008 -ffree-line-length-none
<br>>     -I/usr/include
<br>>      > -I/usr/local/include -I/home/sgroi/apps/libxc/include
<br>>      > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
<br>>      > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\""
<br>>      > -D__COMPILE_HOST="\"LT0308779\""
<br>>     -D__COMPILE_REVISION="\"git:0b61f2f\""
<br>>      > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
<br>>      > -D__SHORT_FILE__="\"domain_submatrix_methods.F\""
<br>>      > -I'/home/sgroi/apps/cp2k-8.1/src/'
<br>>      > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
<br>>      > domain_submatrix_methods.F90
<br>>      > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42:
<br>>      >
<br>>      >    75 |                            XC_FAMILY_MGGA, &
<br>>      >       |                                          1
<br>>      > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in
<br>>     module
<br>>      > ‘xc_f03_lib_m’
<br>>      > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45:
<br>>      >
<br>>      >    76 |                            XC_FAMILY_HYB_GGA, &
<br>>      >       |                                             1
<br>>      > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not found in
<br>>     module
<br>>      > ‘xc_f03_lib_m’
<br>>      > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30:
<br>>      >
<br>>      >   113 |              XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
<br>>      >       |                              1
<br>>      > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type;
<br>>     did you
<br>>      > mean ‘xc_family_gga’?
<br>>      > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50:
<br>>      >
<br>>      >   113 |              XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
<br>>      >       |                                                  1
<br>>      > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type;
<br>>     did you
<br>>      > mean ‘xc_family_mgga’?
<br>>      > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
<br>>     xc_libxc_wrap.o]
<br>>      > Error 1
<br>>      > make[3]: *** Waiting for unfinished jobs....
<br>>      > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
<br>>      > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
<br>>      > make: *** [Makefile:121: all] Error 2
<br>>      >
<br>>      > Could you advice me on how to proceed? With version 7.1 I compile
<br>>     with
<br>>      > no problems using the same arch file and libraries.
<br>>      >
<br>>      > Thanks a lot and best regards,
<br>>      >
<br>>      > Mauro Sgroi.
<br>>      > Centro Ricerche FIAT
<br>>      >
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<br>> 
<br>> 
<br>>     -- 
<br>>     Tiziano Müller
<br>>     University of Zurich
<br>>     Department of Chemistry
<br>>     Winterthurerstrasse 190
<br>>     CH-8057 Zürich
<br>> 
<br>>     Tel: +41 44 63 54234
<br>>     <a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://www.chem.uzh.ch&source=gmail&ust=1610634841059000&usg=AFQjCNHSwM_NzWvRRd4hb7KMePZ6HYpCRw">www.chem.uzh.ch</a> <<a href="http://www.chem.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://www.chem.uzh.ch&source=gmail&ust=1610634841059000&usg=AFQjCNHSwM_NzWvRRd4hb7KMePZ6HYpCRw">http://www.chem.uzh.ch</a>>
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<br>
<br>-- 
<br>Tiziano Müller
<br>University of Zurich
<br>Department of Chemistry
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich
<br>
<br>Tel: +41 44 63 54234
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