Dear Tiziano,<div>I corrected the parallel flag and installed scalapack. I recompiled after a realclean.</div><div>But the error is still the same.</div><div>Have you any suggestion? Maybe the compiler version?</div><div><br></div><div>Thanks a lot and best regards,</div><div>Mauro.</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 13 gennaio 2021 alle 16:34:48 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>well, running an MPI-parallel CP2K without ScaLAPACK is untested and 
<br>whether an MPI-parallel CP2K without ScaLAPACK makes sense at all 
<br>depends on your use case. Besides, if you have been building CP2K before 
<br>without `-D__parallel` and running that with `mpirun` in parallel then 
<br>you have been wasting CPU time since CP2K was actually not running in 
<br>parallel.
<br>
<br>Please note that the flags are case-sensitive (I see `__Parallel` in 
<br>your flags, rather than `__parallel`) . Also, a CP2K build starts with 
<br>building the DBCSR library first, hence what you posted below is not the 
<br>complete build log or you did not run `... realclean` beforehand as 
<br>suggested.
<br>
<br>Best,
<br>Tiziano
<br>
<br>On 1/13/21 4:17 PM, Mauro Sgroi wrote:
<br>> Dear Tiziano,
<br>> I modified the flags as suggested. Regarding Scalapack, since it gave me 
<br>> some problems, I'm not using it. CP2K version 7.1 compiles also with no 
<br>> scalapack on my system.
<br>> Is scalapack mandatory?
<br>> 
<br>> The errors that I'm getting are reported below. Thanks a lot for the help.
<br>> Mauro.
<br>> 
<br>> Discovering programs ...
<br>> make -C /home/sgroi/apps/cp2k-8.1/exts/dbcsr -f .cp2k/Makefile \
<br>>     INCLUDEMAKE=/home/sgroi/apps/cp2k-8.1/arch/cygwin_lib.exe \
<br>>     LIBDIR=/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/exts/dbcsr \
<br>>     OBJDIR=/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr \
<br>>     ACC="" \
<br>>     ACCFLAGS=""
<br>> Removing stale archives for exe ...
<br>> Removing stale archives ...
<br>> Resolving dependencies ...
<br>> Resolving dependencies for exe ...
<br>> echo git:0b61f2f > "/home/sgroi/apps/cp2k-8.1/obj/git-ref.tmp"
<br>> Updating archive 
<br>> /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
<br>> ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
<br>> Updating archive /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
<br>> ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
<br>> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n 
<br>> /home/sgroi/apps/cp2k-8.1/src/atom_xc.F atom_xc.F90
<br>> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n 
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F 
<br>> semi_empirical_int_ana.F90
<br>> mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form  
<br>> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC 
<br>> -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none -fbacktrace 
<br>> -fimplicit-none  -I/usr/include  -I/usr/local/include 
<br>> -I/usr/local/include -I/usr/local/include 
<br>> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13 
<br>> 16:14:06 CET 2021\"" -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__="\"atom_xc.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/' 
<br>> -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' atom_xc.F90
<br>> mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form  
<br>> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC 
<br>> -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none -fbacktrace 
<br>> -fimplicit-none  -I/usr/include  -I/usr/local/include 
<br>> -I/usr/local/include -I/usr/local/include 
<br>> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13 
<br>> 16:14:06 CET 2021\"" -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__="\"semi_empirical_int_ana.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>> semi_empirical_int_ana.F90
<br>> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n 
<br>> /home/sgroi/apps/cp2k-8.1/src/qs_kind_types.F qs_kind_types.F90
<br>> mpif90  -c -O2 -fopenmp  -funroll-loops -ftree-vectorize -ffree-form  
<br>> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC 
<br>> -D__LIBINT -D__Parallel  -std=f2008 -ffree-line-length-none -fbacktrace 
<br>> -fimplicit-none  -I/usr/include  -I/usr/local/include 
<br>> -I/usr/local/include -I/usr/local/include 
<br>> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13 
<br>> 16:14:07 CET 2021\"" -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__="\"qs_kind_types.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>> qs_kind_types.F90
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:19:0:
<br>> 
<br>>     19 | SUBROUTINE check_rotmat_der(sepi, sepj, rjiv, ij_matrix, do_invert)
<br>>        |
<br>> Error: Unclassifiable statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
<br>> 
<br>>     39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
<br>>        |       1
<br>> Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘rotmat_create’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:29:16:
<br>> 
<br>>     29 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:44:49:
<br>> 
<br>>     44 |    NULLIFY (matrix_m, matrix_p, matrix_n, matrix)
<br>>        |                                                 1
<br>> Error: Unexpected NULLIFY statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:45:31:
<br>> 
<br>>     45 |    CALL rotmat_create(matrix_p)
<br>>        |                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:46:31:
<br>> 
<br>>     46 |    CALL rotmat_create(matrix_m)
<br>>        |                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:47:31:
<br>> 
<br>>     47 |    CALL rotmat_create(matrix_n)
<br>>        |                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:48:17:
<br>> 
<br>>     48 |    dx = 1.0E-6_dp
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:49:14:
<br>> 
<br>>     49 |    imap(1) = 1
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:50:14:
<br>> 
<br>>     50 |    imap(2) = 2
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:51:14:
<br>> 
<br>>     51 |    imap(3) = 3
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:52:22:
<br>> 
<br>>     52 |    IF (do_invert) THEN
<br>>        |                      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:53:17:
<br>> 
<br>>     53 |       imap(1) = 3
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:54:17:
<br>> 
<br>>     54 |       imap(2) = 2
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:55:17:
<br>> 
<br>>     55 |       imap(3) = 1
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:56:6:
<br>> 
<br>>     56 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:58:35:
<br>> 
<br>>     58 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:59:14:
<br>> 
<br>>     59 |    DO j = 1, 3
<br>>        |              1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:60:16:
<br>> 
<br>>     60 |       x = 0.0_dp
<br>>        |                1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:61:21:
<br>> 
<br>>     61 |       x(imap(j)) = dx
<br>>        |                     1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:62:17:
<br>> 
<br>>     62 |       DO i = 1, 2
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:63:39:
<br>> 
<br>>     63 |          IF (i == 1) matrix => matrix_p
<br>>        |                                       1
<br>> Error: Unexpected simple IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:64:39:
<br>> 
<br>>     64 |          IF (i == 2) matrix => matrix_m
<br>>        |                                       1
<br>> Error: Unexpected simple IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:65:41:
<br>> 
<br>>     65 |          r0 = rjiv + (-1.0_dp)**(i - 1)*x
<br>>        |                                         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:66:38:
<br>> 
<br>>     66 |          r = SQRT(DOT_PRODUCT(r0, r0))
<br>>        |                                      1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:67:95:
<br>> 
<br>>     67 |          CALL rotmat(sepi, sepj, r0, r, matrix, 
<br>> do_derivatives=.FALSE., debug_invert=do_invert)
<br>>        |                                                                
<br>>                                 1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:68:9:
<br>> 
<br>>     68 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:70:70:
<br>> 
<br>>     70 |       matrix_n%sp_d(j, :, :) = (matrix_p%sp - 
<br>> matrix_m%sp)/(2.0_dp*dx)
<br>>        |                                                                
<br>>        1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:71:17:
<br>> 
<br>>     71 |       DO i = 1, 3
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:72:20:
<br>> 
<br>>     72 |          DO k = 1, 3
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:73:100:
<br>> 
<br>>     73 |             IF (.NOT. check_value(matrix_n%sp_d(j, k, i), 
<br>> ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                                      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:74:97:
<br>> 
<br>>     74 |                WRITE (*, *) "ERROR for SP rotation matrix 
<br>> derivative SP(j,k,i), j,k,i::", j, k, i
<br>>        |                                                                
<br>>                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:75:59:
<br>> 
<br>>     75 |                CPABORT("")
<br>>        |                                                           1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:76:15:
<br>> 
<br>>     76 |             END IF
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:77:12:
<br>> 
<br>>     77 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:78:9:
<br>> 
<br>>     78 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:80:73:
<br>> 
<br>>     80 |       matrix_n%pp_d(j, :, :, :) = (matrix_p%pp - 
<br>> matrix_m%pp)/(2.0_dp*dx)
<br>>        |                                                                
<br>>           1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:81:17:
<br>> 
<br>>     81 |       DO i = 1, 3
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:82:20:
<br>> 
<br>>     82 |          DO k = 1, 3
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:83:23:
<br>> 
<br>>     83 |             DO l = 1, 6
<br>>        |                       1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:84:109:
<br>> 
<br>>     84 |                IF (.NOT. check_value(matrix_n%pp_d(j, l, k, i), 
<br>> ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                                               1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:85:107:
<br>> 
<br>>     85 |                   WRITE (*, *) "ERROR for PP rotation matrix 
<br>> derivative PP(j,l,k,i), j,l,k,i::", j, l, k, i
<br>>        |                                                                
<br>>                                             1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:86:62:
<br>> 
<br>>     86 |                   CPABORT("")
<br>>        |                                                              1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:87:18:
<br>> 
<br>>     87 |                END IF
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:88:15:
<br>> 
<br>>     88 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:89:12:
<br>> 
<br>>     89 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:90:9:
<br>> 
<br>>     90 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:92:40:
<br>> 
<br>>     92 |       IF (sepi%dorb .OR. sepj%dorb) THEN
<br>>        |                                        1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:94:73:
<br>> 
<br>>     94 |          matrix_n%sd_d(j, :, :) = (matrix_p%sd - 
<br>> matrix_m%sd)/(2.0_dp*dx)
<br>>        |                                                                
<br>>           1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:95:20:
<br>> 
<br>>     95 |          DO i = 1, 5
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:96:23:
<br>> 
<br>>     96 |             DO k = 1, 5
<br>>        |                       1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:97:103:
<br>> 
<br>>     97 |                IF (.NOT. check_value(matrix_n%sd_d(j, k, i), 
<br>> ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                                         1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:98:100:
<br>> 
<br>>     98 |                   WRITE (*, *) "ERROR for SD rotation matrix 
<br>> derivative SD(j,k,i), j,k,i::", j, k, i
<br>>        |                                                                
<br>>                                      1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:99:62:
<br>> 
<br>>     99 |                   CPABORT("")
<br>>        |                                                              1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:100:18:
<br>> 
<br>>    100 |                END IF
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:101:15:
<br>> 
<br>>    101 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:102:12:
<br>> 
<br>>    102 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:104:76:
<br>> 
<br>>    104 |          matrix_n%pd_d(j, :, :, :) = (matrix_p%pd - 
<br>> matrix_m%pd)/(2.0_dp*dx)
<br>>        |                                                                
<br>>              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:105:20:
<br>> 
<br>>    105 |          DO i = 1, 3
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:106:23:
<br>> 
<br>>    106 |             DO k = 1, 5
<br>>        |                       1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:107:27:
<br>> 
<br>>    107 |                DO l = 1, 15
<br>>        |                           1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:108:112:
<br>> 
<br>>    108 |                   IF (.NOT. check_value(matrix_n%pd_d(j, l, k, 
<br>> i), ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                                                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:109:110:
<br>> 
<br>>    109 |                      WRITE (*, *) "ERROR for DP rotation matrix 
<br>> derivative DP(j,l,k,i), j,l,k,i::", j, l, k, i
<br>>        |                                                                
<br>>                                                1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:110:66:
<br>> 
<br>>    110 |                      CPABORT("")
<br>>        |                                                                  1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:111:21:
<br>> 
<br>>    111 |                   END IF
<br>>        |                     1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:112:18:
<br>> 
<br>>    112 |                END DO
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:113:15:
<br>> 
<br>>    113 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:114:12:
<br>> 
<br>>    114 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:116:76:
<br>> 
<br>>    116 |          matrix_n%dd_d(j, :, :, :) = (matrix_p%dd - 
<br>> matrix_m%dd)/(2.0_dp*dx)
<br>>        |                                                                
<br>>              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:117:20:
<br>> 
<br>>    117 |          DO i = 1, 5
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:118:23:
<br>> 
<br>>    118 |             DO k = 1, 5
<br>>        |                       1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:119:27:
<br>> 
<br>>    119 |                DO l = 1, 15
<br>>        |                           1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:120:112:
<br>> 
<br>>    120 |                   IF (.NOT. check_value(matrix_n%dd_d(j, l, k, 
<br>> i), ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                                                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:121:110:
<br>> 
<br>>    121 |                      WRITE (*, *) "ERROR for DD rotation matrix 
<br>> derivative DD(j,l,k,i), j,l,k,i::", j, l, k, i
<br>>        |                                                                
<br>>                                                1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:122:66:
<br>> 
<br>>    122 |                      CPABORT("")
<br>>        |                                                                  1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:123:21:
<br>> 
<br>>    123 |                   END IF
<br>>        |                     1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:124:18:
<br>> 
<br>>    124 |                END DO
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:125:15:
<br>> 
<br>>    125 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:126:12:
<br>> 
<br>>    126 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:127:9:
<br>> 
<br>>    127 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:128:6:
<br>> 
<br>>    128 |    END DO
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:129:32:
<br>> 
<br>>    129 |    CALL rotmat_release(matrix_p)
<br>>        |                                1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:130:32:
<br>> 
<br>>    130 |    CALL rotmat_release(matrix_m)
<br>>        |                                1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:131:32:
<br>> 
<br>>    131 |    CALL rotmat_release(matrix_n)
<br>>        |                                1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:132:3:
<br>> 
<br>>    132 | END SUBROUTINE check_rotmat_der
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
<br>> 
<br>>     39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
<br>>        |       1
<br>> Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:32:7:
<br>> 
<br>>     32 |    USE semi_empirical_int_arrays,       ONLY: &
<br>>        |       1
<br>> Error: Symbol ‘indexb’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:46:
<br>> 
<br>>    156 |    USE semi_empirical_int_num, ONLY: terep_num
<br>>        |                                              1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
<br>> 
<br>>     39 |    USE semi_empirical_int_utils,        ONLY: d_ijkl_d,&
<br>>        |       1
<br>> Error: Symbol ‘rot_2el_2c_first’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:165:16:
<br>> 
<br>>    165 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:166:51:
<br>> 
<br>>    166 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:167:51:
<br>> 
<br>>    167 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rijv
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:168:61:
<br>> 
<br>>    168 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:169:53:
<br>> 
<br>>    169 |    LOGICAL, INTENT(IN)                      :: invert
<br>>        |                                                     1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:170:55:
<br>> 
<br>>    170 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:171:53:
<br>> 
<br>>    171 |    INTEGER, INTENT(IN)                      :: ii, kk
<br>>        |                                                     1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:173:51:
<br>> 
<br>>    173 |       INTENT(IN)                             :: v_d
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:175:41:
<br>> 
<br>>    175 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:178:50:
<br>> 
<br>>    178 |    REAL(KIND=dp), DIMENSION(491)            :: rep
<br>>        |                                                  1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:179:51:
<br>> 
<br>>    179 |    LOGICAL, DIMENSION(45, 45)               :: logv
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:180:60:
<br>> 
<br>>    180 |    REAL(KIND=dp), DIMENSION(45, 45)         :: v_n, v_p, v_m
<br>>        |                                                            1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:182:58:
<br>> 
<br>>    182 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:183:49:
<br>> 
<br>>    183 |    REAL(KIND=dp)                            :: dx, r, r0(3), x(3)
<br>>        |                                                 1
<br>> Error: Symbol ‘dx’ at (1) already has basic type of REAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:184:53:
<br>> 
<br>>    184 |    TYPE(rotmat_type), POINTER               :: matrix
<br>>        |                                                     1
<br>> Error: Symbol ‘matrix’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:185:51:
<br>> 
<br>>    185 |    INTEGER                                  :: imap(3), i, j, 
<br>> k, limkl
<br>>        |                                                   1
<br>> Error: Symbol ‘imap’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:187:19:
<br>> 
<br>>    187 |    NULLIFY (matrix)
<br>>        |                   1
<br>> Error: Unexpected NULLIFY statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:188:17:
<br>> 
<br>>    188 |    dx = 1.0E-6_dp
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:189:14:
<br>> 
<br>>    189 |    imap(1) = 1
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:190:14:
<br>> 
<br>>    190 |    imap(2) = 2
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:191:14:
<br>> 
<br>>    191 |    imap(3) = 3
<br>>        |              1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:192:19:
<br>> 
<br>>    192 |    IF (invert) THEN
<br>>        |                   1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:193:17:
<br>> 
<br>>    193 |       imap(1) = 3
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:194:17:
<br>> 
<br>>    194 |       imap(2) = 2
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:195:17:
<br>> 
<br>>    195 |       imap(3) = 1
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:196:6:
<br>> 
<br>>    196 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:197:25:
<br>> 
<br>>    197 |    limkl = indexb(kk, kk)
<br>>        |                         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:199:35:
<br>> 
<br>>    199 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:200:14:
<br>> 
<br>>    200 |    DO j = 1, 3
<br>>        |              1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:201:16:
<br>> 
<br>>    201 |       x = 0.0_dp
<br>>        |                1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:202:21:
<br>> 
<br>>    202 |       x(imap(j)) = dx
<br>>        |                     1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:203:17:
<br>> 
<br>>    203 |       DO i = 1, 2
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:204:41:
<br>> 
<br>>    204 |          r0 = rijv + (-1.0_dp)**(i - 1)*x
<br>>        |                                         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:205:38:
<br>> 
<br>>    205 |          r = SQRT(DOT_PRODUCT(r0, r0))
<br>>        |                                      1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:207:35:
<br>> 
<br>>    207 |          CALL rotmat_create(matrix)
<br>>        |                                   1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:208:92:
<br>> 
<br>>    208 |          CALL rotmat(sepi, sepj, r0, r, matrix, 
<br>> do_derivatives=.FALSE., debug_invert=invert)
<br>>        |                                                                
<br>>                              1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:211:93:
<br>> 
<br>>    211 |          CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper, 
<br>> se_int_control=se_int_control)
<br>>        |                                                                
<br>>                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:213:25:
<br>> 
<br>>    213 |          IF (i == 1) THEN
<br>>        |                         1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:215:53:
<br>> 
<br>>    215 |                                   v_p, lgrad=.FALSE.)
<br>>        |                                                     1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:216:12:
<br>> 
<br>>    216 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:217:25:
<br>> 
<br>>    217 |          IF (i == 2) THEN
<br>>        |                         1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:219:53:
<br>> 
<br>>    219 |                                   v_m, lgrad=.FALSE.)
<br>>        |                                                     1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:220:12:
<br>> 
<br>>    220 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:221:36:
<br>> 
<br>>    221 |          CALL rotmat_release(matrix)
<br>>        |                                    1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:222:9:
<br>> 
<br>>    222 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:224:18:
<br>> 
<br>>    224 |       DO i = 1, 45
<br>>        |                  1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:225:24:
<br>> 
<br>>    225 |          DO k = 1, limkl
<br>>        |                        1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:227:59:
<br>> 
<br>>    227 |             v_n(i, k) = (v_p(i, k) - v_m(i, k))/(2.0_dp*dx)
<br>>        |                                                           1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:228:76:
<br>> 
<br>>    228 |             IF (.NOT. check_value(v_d(j, i, k), v_n(i, k), dx, 
<br>> 0.1_dp)) THEN
<br>>        |                                                                
<br>>              1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:229:97:
<br>> 
<br>>    229 |                WRITE (*, *) "ERROR for  rot_2el_2c_first 
<br>> derivative V_D(j,i,k), j,i,k::", j, i, k
<br>>        |                                                                
<br>>                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:230:60:
<br>> 
<br>>    230 |                CPABORT("")
<br>>        |                                                            1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:231:15:
<br>> 
<br>>    231 |             END IF
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:232:12:
<br>> 
<br>>    232 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:233:9:
<br>> 
<br>>    233 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:234:6:
<br>> 
<br>>    234 |    END DO
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:235:3:
<br>> 
<br>>    235 | END SUBROUTINE rot_2el_2c_first_debug
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:255:52:
<br>> 
<br>>    255 |    USE semi_empirical_int_num, ONLY: ssss_nucint_num
<br>>        |                                                    1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:260:16:
<br>> 
<br>>    260 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:261:51:
<br>> 
<br>>    261 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:262:48:
<br>> 
<br>>    262 |    REAL(dp), INTENT(IN)                     :: r
<br>>        |                                                1
<br>> Error: Symbol ‘r’ at (1) already has basic type of REAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:263:52:
<br>> 
<br>>    263 |    REAL(dp), INTENT(IN)                     :: dssss
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:264:52:
<br>> 
<br>>    264 |    INTEGER, INTENT(IN)                      :: itype
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:265:61:
<br>> 
<br>>    265 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:266:58:
<br>> 
<br>>    266 |    TYPE(se_taper_type), POINTER                :: se_taper
<br>>        |                                                          1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:268:41:
<br>> 
<br>>    268 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:271:81:
<br>> 
<br>>    271 |    REAL(dp)                                 :: delta, nssss, 
<br>> od, rn, ssssm, ssssp
<br>>        |                                                                
<br>>                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:272:58:
<br>> 
<br>>    272 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:274:20:
<br>> 
<br>>    274 |    delta = 1.0E-8_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:275:20:
<br>> 
<br>>    275 |    od = 0.5_dp/delta
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:276:17:
<br>> 
<br>>    276 |    rn = r + delta
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:277:79:
<br>> 
<br>>    277 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssp, itype, se_taper, 
<br>> se_int_control)
<br>>        |                                                                
<br>>                 1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:278:17:
<br>> 
<br>>    278 |    rn = r - delta
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:279:79:
<br>> 
<br>>    279 |    CALL ssss_nucint_num(sepi, sepj, rn, ssssm, itype, se_taper, 
<br>> se_int_control)
<br>>        |                                                                
<br>>                 1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:280:29:
<br>> 
<br>>    280 |    nssss = od*(ssssp - ssssm)
<br>>        |                             1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:282:35:
<br>> 
<br>>    282 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:283:59:
<br>> 
<br>>    283 |    IF (.NOT. check_value(nssss, dssss, delta, 0.1_dp)) THEN
<br>>        |                                                           1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:284:51:
<br>> 
<br>>    284 |       WRITE (*, *) "ERROR for SSSS derivative SSSS"
<br>>        |                                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:285:51:
<br>> 
<br>>    285 |       CPABORT("")
<br>>        |                                                   1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:286:6:
<br>> 
<br>>    286 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:287:3:
<br>> 
<br>>    287 | END SUBROUTINE check_dssss_nucint_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:307:52:
<br>> 
<br>>    307 |    USE semi_empirical_int_num, ONLY: core_nucint_num
<br>>        |                                                    1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:312:16:
<br>> 
<br>>    312 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:313:51:
<br>> 
<br>>    313 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:314:48:
<br>> 
<br>>    314 |    REAL(dp), INTENT(IN)                     :: r
<br>>        |                                                1
<br>> Error: Symbol ‘r’ at (1) already has basic type of REAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:315:52:
<br>> 
<br>>    315 |    REAL(dp), DIMENSION(10, 2), INTENT(IN)   :: dcore
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:316:52:
<br>> 
<br>>    316 |    INTEGER, INTENT(IN)                      :: itype
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:317:61:
<br>> 
<br>>    317 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:318:55:
<br>> 
<br>>    318 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:320:41:
<br>> 
<br>>    320 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:323:48:
<br>> 
<br>>    323 |    INTEGER                                  :: i, j
<br>>        |                                                1
<br>> Error: Symbol ‘i’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:324:60:
<br>> 
<br>>    324 |    REAL(dp)                                 :: delta, od, rn
<br>>        |                                                            1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:325:66:
<br>> 
<br>>    325 |    REAL(dp), DIMENSION(10, 2)               :: corem, corep, ncore
<br>>        |                                                                  1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:326:58:
<br>> 
<br>>    326 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:328:20:
<br>> 
<br>>    328 |    delta = 1.0E-8_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:329:20:
<br>> 
<br>>    329 |    od = 0.5_dp/delta
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:330:17:
<br>> 
<br>>    330 |    rn = r + delta
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:331:79:
<br>> 
<br>>    331 |    CALL core_nucint_num(sepi, sepj, rn, corep, itype, se_taper, 
<br>> se_int_control)
<br>>        |                                                                
<br>>                 1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:332:17:
<br>> 
<br>>    332 |    rn = r - delta
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:333:79:
<br>> 
<br>>    333 |    CALL core_nucint_num(sepi, sepj, rn, corem, itype, se_taper, 
<br>> se_int_control)
<br>>        |                                                                
<br>>                 1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:334:29:
<br>> 
<br>>    334 |    ncore = od*(corep - corem)
<br>>        |                             1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:336:35:
<br>> 
<br>>    336 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:337:14:
<br>> 
<br>>    337 |    DO i = 1, 2
<br>>        |              1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:338:18:
<br>> 
<br>>    338 |       DO j = 1, 10
<br>>        |                  1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:339:77:
<br>> 
<br>>    339 |          IF (.NOT. check_value(ncore(j, i), dcore(j, i), delta, 
<br>> 0.1_dp)) THEN
<br>>        |                                                                
<br>>               1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:340:75:
<br>> 
<br>>    340 |             WRITE (*, *) "ERROR for CORE derivative CORE(j,i), 
<br>> j,i::", j, i
<br>>        |                                                                
<br>>             1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:341:57:
<br>> 
<br>>    341 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:342:12:
<br>> 
<br>>    342 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:343:9:
<br>> 
<br>>    343 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:344:6:
<br>> 
<br>>    344 |    END DO
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:345:3:
<br>> 
<br>>    345 | END SUBROUTINE check_dcore_nucint_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:362:16:
<br>> 
<br>>    362 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:363:69:
<br>> 
<br>>    363 |    REAL(KIND=dp)                            :: num, ana, thrs, 
<br>> minval
<br>>        |                                                                
<br>>       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:364:53:
<br>> 
<br>>    364 |    LOGICAL                                  :: passed
<br>>        |                                                     1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:366:18:
<br>> 
<br>>    366 |    passed = .TRUE.
<br>>        |                  1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:368:58:
<br>> 
<br>>    368 |    IF ((ABS(num) < minval) .AND. (ABS(ana) > minval)) THEN
<br>>        |                                                          1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:369:50:
<br>> 
<br>>    369 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs
<br>>        |                                                  1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:370:63:
<br>> 
<br>>    370 |    ELSE IF ((ABS(num) > minval) .AND. (ABS(ana) < minval)) THEN
<br>>        |                                                               1
<br>> Error: Unexpected ELSE IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:371:50:
<br>> 
<br>>    371 |       WRITE (*, *) "WARNING ---> ", num, ana, thrs
<br>>        |                                                  1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:372:63:
<br>> 
<br>>    372 |    ELSE IF ((ABS(num) < minval) .AND. (ABS(ana) < minval)) THEN
<br>>        |                                                               1
<br>> Error: Unexpected ELSE IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:374:12:
<br>> 
<br>>    374 |       RETURN
<br>>        |            1
<br>> Error: Unexpected RETURN statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:375:6:
<br>> 
<br>>    375 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:376:48:
<br>> 
<br>>    376 |    IF (ABS((num - ana)/num*100._dp) > thrs) THEN
<br>>        |                                                1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:377:51:
<br>> 
<br>>    377 |       WRITE (*, *) ABS(num - ana)/num*100._dp, thrs
<br>>        |                                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:378:22:
<br>> 
<br>>    378 |       passed = .FALSE.
<br>>        |                      1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:379:6:
<br>> 
<br>>    379 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:380:25:
<br>> 
<br>>    380 |    IF (.NOT. passed) THEN
<br>>        |                         1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:381:39:
<br>> 
<br>>    381 |       WRITE (*, *) "ANALYTICAL ::", ana
<br>>        |                                       1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:382:39:
<br>> 
<br>>    382 |       WRITE (*, *) "NUMERICAL  ::", num
<br>>        |                                       1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:383:6:
<br>> 
<br>>    383 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:384:3:
<br>> 
<br>>    384 | END FUNCTION check_value
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:408:48:
<br>> 
<br>>    408 |                                      drotnuc_num
<br>>        |                                                1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:413:16:
<br>> 
<br>>    413 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:414:51:
<br>> 
<br>>    414 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:415:51:
<br>> 
<br>>    415 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:416:52:
<br>> 
<br>>    416 |    INTEGER, INTENT(IN)                      :: itype
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:417:61:
<br>> 
<br>>    417 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:418:55:
<br>> 
<br>>    418 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:420:56:
<br>> 
<br>>    420 |       OPTIONAL                               :: e1b, e2a
<br>>        |                                                        1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:422:58:
<br>> 
<br>>    422 |       INTENT(IN), OPTIONAL                   :: de1b, de2a
<br>>        |                                                          1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:424:41:
<br>> 
<br>>    424 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:427:48:
<br>> 
<br>>    427 |    INTEGER                                  :: i, j
<br>>        |                                                1
<br>> Error: Symbol ‘i’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:429:65:
<br>> 
<br>>    429 |                                                lgrad, check_value
<br>>        |                                                                 1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:430:52:
<br>> 
<br>>    430 |    REAL(dp)                                 :: delta
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:431:57:
<br>> 
<br>>    431 |    REAL(KIND=dp), DIMENSION(45)             :: e1b2, e2a2
<br>>        |                                                         1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:432:59:
<br>> 
<br>>    432 |    REAL(KIND=dp), DIMENSION(3, 45)          :: de1b2, de2a2
<br>>        |                                                           1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:434:23:
<br>> 
<br>>    434 |    l_e1b = PRESENT(e1b)
<br>>        |                       1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:435:23:
<br>> 
<br>>    435 |    l_e2a = PRESENT(e2a)
<br>>        |                       1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:436:25:
<br>> 
<br>>    436 |    l_de1b = PRESENT(de1b)
<br>>        |                         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:437:25:
<br>> 
<br>>    437 |    l_de2a = PRESENT(de2a)
<br>>        |                         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:438:29:
<br>> 
<br>>    438 |    lgrad = l_de1b .OR. l_de2a
<br>>        |                             1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:439:20:
<br>> 
<br>>    439 |    delta = 1.0E-5_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:441:35:
<br>> 
<br>>    441 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:442:90:
<br>> 
<br>>    442 |    CALL rotnuc_num(sepi, sepj, rijv, e1b2, e2a2, itype, 
<br>> se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>                            1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:443:18:
<br>> 
<br>>    443 |    IF (l_e1b) THEN
<br>>        |                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:444:18:
<br>> 
<br>>    444 |       DO j = 1, 45
<br>>        |                  1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:445:68:
<br>> 
<br>>    445 |          IF (.NOT. check_value(e1b2(j), e1b(j), delta, 0.1_dp)) 
<br>> THEN
<br>>        |                                                                
<br>>      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:446:61:
<br>> 
<br>>    446 |             WRITE (*, *) "ERROR for E1B value E1B(j), j::", j
<br>>        |                                                             1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:447:57:
<br>> 
<br>>    447 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:448:12:
<br>> 
<br>>    448 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:449:9:
<br>> 
<br>>    449 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:450:6:
<br>> 
<br>>    450 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:451:18:
<br>> 
<br>>    451 |    IF (l_e2a) THEN
<br>>        |                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:452:18:
<br>> 
<br>>    452 |       DO J = 1, 45
<br>>        |                  1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:453:68:
<br>> 
<br>>    453 |          IF (.NOT. check_value(e2a2(j), e2a(j), delta, 0.1_dp)) 
<br>> THEN
<br>>        |                                                                
<br>>      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:454:61:
<br>> 
<br>>    454 |             WRITE (*, *) "ERROR for E2A value E2A(j), j::", j
<br>>        |                                                             1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:455:57:
<br>> 
<br>>    455 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:456:12:
<br>> 
<br>>    456 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:457:9:
<br>> 
<br>>    457 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:458:6:
<br>> 
<br>>    458 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:461:18:
<br>> 
<br>>    461 |    IF (lgrad) THEN
<br>>        |                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:463:72:
<br>> 
<br>>    463 |                        se_int_control=se_int_control, 
<br>> se_taper=se_taper)
<br>>        |                                                                
<br>>          1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:464:22:
<br>> 
<br>>    464 |       IF (l_de1b) THEN
<br>>        |                      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:465:20:
<br>> 
<br>>    465 |          DO i = 1, 3
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:466:24:
<br>> 
<br>>    466 |             DO j = 1, 45
<br>>        |                        1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:468:45:
<br>> 
<br>>    468 |                IF (ABS(e1b2(j)) > delta) THEN
<br>>        |                                             1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:469:85:
<br>> 
<br>>    469 |                   IF (.NOT. check_value(de1b2(i, j), de1b(i, 
<br>> j), delta, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                       1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:470:88:
<br>> 
<br>>    470 |                      WRITE (*, *) "ERROR for derivative of 
<br>> E1B.  DE1B(i,j), i,j::", i, j
<br>>        |                                                                
<br>>                          1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:471:66:
<br>> 
<br>>    471 |                      CPABORT("")
<br>>        |                                                                  1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:472:21:
<br>> 
<br>>    472 |                   END IF
<br>>        |                     1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:473:18:
<br>> 
<br>>    473 |                END IF
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:474:15:
<br>> 
<br>>    474 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:475:12:
<br>> 
<br>>    475 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:476:9:
<br>> 
<br>>    476 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:477:22:
<br>> 
<br>>    477 |       IF (l_de2a) THEN
<br>>        |                      1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:478:20:
<br>> 
<br>>    478 |          DO i = 1, 3
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:479:24:
<br>> 
<br>>    479 |             DO j = 1, 45
<br>>        |                        1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:481:45:
<br>> 
<br>>    481 |                IF (ABS(e2a2(j)) > delta) THEN
<br>>        |                                             1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:482:85:
<br>> 
<br>>    482 |                   IF (.NOT. check_value(de2a2(i, j), de2a(i, 
<br>> j), delta, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                       1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:483:88:
<br>> 
<br>>    483 |                      WRITE (*, *) "ERROR for derivative of 
<br>> E2A.  DE2A(i,j), i,j::", i, j
<br>>        |                                                                
<br>>                          1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:484:66:
<br>> 
<br>>    484 |                      CPABORT("")
<br>>        |                                                                  1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:485:21:
<br>> 
<br>>    485 |                   END IF
<br>>        |                     1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:486:18:
<br>> 
<br>>    486 |                END IF
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:487:15:
<br>> 
<br>>    487 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:488:12:
<br>> 
<br>>    488 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:489:9:
<br>> 
<br>>    489 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:490:6:
<br>> 
<br>>    490 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:491:3:
<br>> 
<br>>    491 | END SUBROUTINE check_drotnuc_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:513:50:
<br>> 
<br>>    513 |                                      dcorecore_num
<br>>        |                                                  1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:518:16:
<br>> 
<br>>    518 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:519:51:
<br>> 
<br>>    519 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:520:51:
<br>> 
<br>>    520 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:521:52:
<br>> 
<br>>    521 |    INTEGER, INTENT(IN)                      :: itype
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:522:51:
<br>> 
<br>>    522 |    REAL(dp), INTENT(IN), OPTIONAL           :: enuc
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:524:50:
<br>> 
<br>>    524 |       OPTIONAL                            :: denuc
<br>>        |                                                  1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:525:61:
<br>> 
<br>>    525 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:526:55:
<br>> 
<br>>    526 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:528:41:
<br>> 
<br>>    528 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:531:58:
<br>> 
<br>>    531 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:532:48:
<br>> 
<br>>    532 |    INTEGER                                  :: j
<br>>        |                                                1
<br>> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:533:62:
<br>> 
<br>>    533 |    REAL(dp)                                 :: enuc_num, delta
<br>>        |                                                              1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:534:56:
<br>> 
<br>>    534 |    REAL(dp), DIMENSION(3)                   :: denuc_num
<br>>        |                                                        1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:536:35:
<br>> 
<br>>    536 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:537:20:
<br>> 
<br>>    537 |    delta = 1.0E-7_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:539:26:
<br>> 
<br>>    539 |    IF (PRESENT(enuc)) THEN
<br>>        |                          1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:540:84:
<br>> 
<br>>    540 |       CALL corecore_num(sepi, sepj, rijv, enuc_num, itype, 
<br>> se_int_control, se_taper)
<br>>        |                                                                
<br>>                      1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:541:66:
<br>> 
<br>>    541 |       IF (.NOT. check_value(enuc, enuc_num, delta, 0.001_dp)) THEN
<br>>        |                                                                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:542:96:
<br>> 
<br>>    542 |          WRITE (*, *) "ERROR for CORE-CORE energy value 
<br>> (numerical different from analytical)!!"
<br>>        |                                                                
<br>>                                  1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:543:54:
<br>> 
<br>>    543 |          CPABORT("")
<br>>        |                                                      1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:544:9:
<br>> 
<br>>    544 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:545:6:
<br>> 
<br>>    545 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:546:27:
<br>> 
<br>>    546 |    IF (PRESENT(denuc)) THEN
<br>>        |                           1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:547:93:
<br>> 
<br>>    547 |       CALL dcorecore_num(sepi, sepj, rijv, denuc_num, itype, 
<br>> delta, se_int_control, se_taper)
<br>>        |                                                                
<br>>                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:548:17:
<br>> 
<br>>    548 |       DO j = 1, 3
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:549:77:
<br>> 
<br>>    549 |          IF (.NOT. check_value(denuc(j), denuc_num(j), delta, 
<br>> 0.001_dp)) THEN
<br>>        |                                                                
<br>>               1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:550:126:
<br>> 
<br>>    550 |             WRITE (*, *) "ERROR for CORE-CORE energy derivative 
<br>> value (numerical different from analytical). DENUC(j), j::", j
<br>>        |                                                                
<br>>                                                                1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:551:57:
<br>> 
<br>>    551 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:552:12:
<br>> 
<br>>    552 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:553:9:
<br>> 
<br>>    553 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:554:6:
<br>> 
<br>>    554 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:555:3:
<br>> 
<br>>    555 | END SUBROUTINE check_dcorecore_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:7:
<br>> 
<br>>    156 |    USE semi_empirical_int_num, ONLY: terep_num
<br>>        |       1
<br>> ......
<br>>    576 |    USE semi_empirical_int_num, ONLY: terep_num
<br>>        |                                              2
<br>> Error: Symbol ‘terep_num’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:581:16:
<br>> 
<br>>    581 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:582:51:
<br>> 
<br>>    582 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:583:48:
<br>> 
<br>>    583 |    REAL(dp), INTENT(IN)                     :: r
<br>>        |                                                1
<br>> Error: Symbol ‘r’ at (1) already has basic type of REAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:584:54:
<br>> 
<br>>    584 |    REAL(dp), DIMENSION(491), INTENT(IN)     :: ri, dri
<br>>        |                                                      1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:585:61:
<br>> 
<br>>    585 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:586:52:
<br>> 
<br>>    586 |    LOGICAL, INTENT(IN)                      :: lgrad
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:587:55:
<br>> 
<br>>    587 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:589:41:
<br>> 
<br>>    589 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:592:58:
<br>> 
<br>>    592 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:593:48:
<br>> 
<br>>    593 |    INTEGER                                  :: j, i
<br>>        |                                                1
<br>> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:594:60:
<br>> 
<br>>    594 |    REAL(dp)                                 :: delta, od, rn
<br>>        |                                                            1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:595:65:
<br>> 
<br>>    595 |    REAL(dp), DIMENSION(491)                 :: nri, ri0, rim, rip
<br>>        |                                                                 1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:597:20:
<br>> 
<br>>    597 |    delta = 1.0E-8_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:598:20:
<br>> 
<br>>    598 |    od = 0.5_dp/delta
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:599:9:
<br>> 
<br>>    599 |    rn = r
<br>>        |         1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:600:64:
<br>> 
<br>>    600 |    CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control)
<br>>        |                                                                1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:601:18:
<br>> 
<br>>    601 |    IF (lgrad) THEN
<br>>        |                  1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:602:20:
<br>> 
<br>>    602 |       rn = r + delta
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:603:67:
<br>> 
<br>>    603 |       CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control)
<br>>        |                                                                   1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:604:20:
<br>> 
<br>>    604 |       rn = r - delta
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:605:67:
<br>> 
<br>>    605 |       CALL terep_num(sepi, sepj, rn, rim, se_taper, se_int_control)
<br>>        |                                                                   1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:606:26:
<br>> 
<br>>    606 |       nri = od*(rip - rim)
<br>>        |                          1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:607:6:
<br>> 
<br>>    607 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:609:35:
<br>> 
<br>>    609 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:610:16:
<br>> 
<br>>    610 |    DO j = 1, 491
<br>>        |                1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:611:53:
<br>> 
<br>>    611 |       IF (ABS(ri(j) - ri0(j)) > EPSILON(0.0_dp)) THEN
<br>>        |                                                     1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:612:75:
<br>> 
<br>>    612 |          WRITE (*, *) "Error in value of the integral RI", j, 
<br>> ri(j), ri0(j)
<br>>        |                                                                
<br>>             1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:613:54:
<br>> 
<br>>    613 |          CPABORT("")
<br>>        |                                                      1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:614:9:
<br>> 
<br>>    614 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:615:21:
<br>> 
<br>>    615 |       IF (lgrad) THEN
<br>>        |                     1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:616:76:
<br>> 
<br>>    616 |          IF (.NOT. check_value(dri(j), nri(j), delta*100.0_dp, 
<br>> 0.1_dp)) THEN
<br>>        |                                                                
<br>>              1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:617:77:
<br>> 
<br>>    617 |             WRITE (*, *) "ERROR for derivative of RI integral, 
<br>> RI(j), j::", j
<br>>        |                                                                
<br>>               1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:618:72:
<br>> 
<br>>    618 |             WRITE (*, *) "FULL SET OF INTEGRALS: INDX  ANAL  
<br>> NUM   DIFF"
<br>>        |                                                                
<br>>          1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:619:25:
<br>> 
<br>>    619 |             DO i = 1, 491
<br>>        |                         1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:620:74:
<br>> 
<br>>    620 |                WRITE (*, '(I5,3F15.9)') i, dri(i), nri(i), 
<br>> nri(i) - dri(i)
<br>>        |                                                                
<br>>            1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:621:15:
<br>> 
<br>>    621 |             END DO
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:622:57:
<br>> 
<br>>    622 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:623:12:
<br>> 
<br>>    623 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:624:9:
<br>> 
<br>>    624 |       END IF
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:625:6:
<br>> 
<br>>    625 |    END DO
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:626:3:
<br>> 
<br>>    626 | END SUBROUTINE check_dterep_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
<br>> 
<br>>     28 |    USE kinds,                           ONLY: dp
<br>>        |       1
<br>> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:647:48:
<br>> 
<br>>    647 |                                      drotint_num
<br>>        |                                                1
<br>> Error: Unexpected USE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
<br>> 
<br>>     44 |    USE semi_empirical_types,            ONLY: rotmat_create,&
<br>>        |       1
<br>> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
<br>> 
<br>>      4 |   USE base_hooks,                      ONLY: cp__a,&
<br>>        |      1
<br>> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:652:16:
<br>> 
<br>>    652 |    IMPLICIT NONE
<br>>        |                1
<br>> Error: Duplicate IMPLICIT NONE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:653:51:
<br>> 
<br>>    653 |    TYPE(semi_empirical_type), POINTER       :: sepi, sepj
<br>>        |                                                   1
<br>> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:654:51:
<br>> 
<br>>    654 |    REAL(dp), DIMENSION(3), INTENT(IN)       :: rijv
<br>>        |                                                   1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:656:49:
<br>> 
<br>>    656 |       OPTIONAL                               :: w
<br>>        |                                                 1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:658:50:
<br>> 
<br>>    658 |       INTENT(IN), OPTIONAL                   :: dw
<br>>        |                                                  1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:659:61:
<br>> 
<br>>    659 |    TYPE(se_int_control_type), INTENT(IN)    :: se_int_control
<br>>        |                                                             1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:660:55:
<br>> 
<br>>    660 |    TYPE(se_taper_type), POINTER             :: se_taper
<br>>        |                                                       1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:662:41:
<br>> 
<br>>    662 |    CHARACTER(len=*), PARAMETER :: moduleN = 
<br>> 'semi_empirical_int_debug', &
<br>>        |                                         1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:665:49:
<br>> 
<br>>    665 |    REAL(dp), DIMENSION(2025)                :: w2
<br>>        |                                                 1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:666:50:
<br>> 
<br>>    666 |    REAL(dp), DIMENSION(3, 2025)             :: dw2
<br>>        |                                                  1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:667:58:
<br>> 
<br>>    667 |    LOGICAL                                  :: check_value
<br>>        |                                                          1
<br>> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:668:48:
<br>> 
<br>>    668 |    INTEGER                                  :: j, i
<br>>        |                                                1
<br>> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:669:52:
<br>> 
<br>>    669 |    REAL(KIND=dp)                            :: delta
<br>>        |                                                    1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:671:20:
<br>> 
<br>>    671 |    delta = 1.0E-6_dp
<br>>        |                    1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:672:35:
<br>> 
<br>>    672 |    WRITE (*, *) "DEBUG::"//routineP
<br>>        |                                   1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:673:23:
<br>> 
<br>>    673 |    IF (PRESENT(w)) THEN
<br>>        |                       1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:674:17:
<br>> 
<br>>    674 |       w2 = 0.0_dp
<br>>        |                 1
<br>> Error: Unexpected assignment statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:675:78:
<br>> 
<br>>    675 |       CALL rotint_num(sepi, sepj, rijv, w2, se_int_control, 
<br>> se_taper=se_taper)
<br>>        |                                                                
<br>>                1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:676:20:
<br>> 
<br>>    676 |       DO j = 1, 2025
<br>>        |                    1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:677:64:
<br>> 
<br>>    677 |          IF (.NOT. check_value(w(j), w2(j), delta, 0.1_dp)) THEN
<br>>        |                                                                1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:678:64:
<br>> 
<br>>    678 |             WRITE (*, *) "ERROR for integral value W(j), j::", j
<br>>        |                                                                1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:679:57:
<br>> 
<br>>    679 |             CPABORT("")
<br>>        |                                                         1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:680:12:
<br>> 
<br>>    680 |          END IF
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:681:9:
<br>> 
<br>>    681 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:682:6:
<br>> 
<br>>    682 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:683:24:
<br>> 
<br>>    683 |    IF (PRESENT(dw)) THEN
<br>>        |                        1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:688:108:
<br>> 
<br>>    688 |       CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta, 
<br>> se_int_control=se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>                                              1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:689:93:
<br>> 
<br>>    689 |       CALL rotint_num(sepi, sepj, rijv, w2, 
<br>> se_int_control=se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:690:17:
<br>> 
<br>>    690 |       DO i = 1, 3
<br>>        |                 1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:691:23:
<br>> 
<br>>    691 |          DO j = 1, 2025
<br>>        |                       1
<br>> Error: Unexpected DO statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:692:76:
<br>> 
<br>>    692 |             IF ((ABS(w2(j)) > delta) .AND. (ABS(dw2(i, j)) > 
<br>> delta*10)) THEN
<br>>        |                                                                
<br>>              1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:693:78:
<br>> 
<br>>    693 |                IF (.NOT. check_value(dw(i, j), dw2(i, j), 
<br>> delta, 0.1_dp)) THEN
<br>>        |                                                                
<br>>                1
<br>> Error: Unexpected block IF statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:694:101:
<br>> 
<br>>    694 |                   WRITE (*, *) "ERROR for derivative of the 
<br>> integral value W(j). DW(i,j) i,j::", i, j
<br>>        |                                                                
<br>>                                       1
<br>> Error: Unexpected WRITE statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:695:63:
<br>> 
<br>>    695 |                   CPABORT("")
<br>>        |                                                               1
<br>> Error: Unexpected CALL statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:696:18:
<br>> 
<br>>    696 |                END IF
<br>>        |                  1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:697:15:
<br>> 
<br>>    697 |             END IF
<br>>        |               1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:698:12:
<br>> 
<br>>    698 |          END DO
<br>>        |            1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:699:9:
<br>> 
<br>>    699 |       END DO
<br>>        |         1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:700:6:
<br>> 
<br>>    700 |    END IF
<br>>        |      1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:701:3:
<br>> 
<br>>    701 | END SUBROUTINE check_rotint_ana
<br>>        |   1
<br>> Error: Expecting END MODULE statement at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:61:50:
<br>> 
<br>>     61 |    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 
<br>> 'semi_empirical_int_ana'
<br>>        |                                                  1
<br>> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:62:70:
<br>> 
<br>>     62 |    LOGICAL, PARAMETER, PRIVATE          :: debug_this_module = 
<br>> .FALSE.
<br>>        |                                                                
<br>>        1
<br>> Error: Unexpected data declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:63:66:
<br>> 
<br>>     63 |    PUBLIC :: rotnuc_ana, rotint_ana, corecore_ana, corecore_el_ana
<br>>        |                                                                  1
<br>> Error: Unexpected attribute declaration statement in MODULE at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:33:56:
<br>> 
<br>>     33 |    LOGICAL, INTENT(IN)                      :: do_invert
<br>>        |                                                        1
<br>> Error: Symbol at (1) is not a DUMMY variable
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:31:51:
<br>> 
<br>>     31 |    REAL(KIND=dp), DIMENSION(3), INTENT(IN)  :: rjiv
<br>>        |                                                   1
<br>> Error: Symbol at (1) is not a DUMMY variable
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1628:27:
<br>> 
<br>>   1628 |       IF (debug_this_module) THEN
<br>>        |                           1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1383:33:
<br>> 
<br>>   1383 |             IF (debug_this_module) THEN
<br>>        |                                 1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1034:27:
<br>> 
<br>>   1034 |       IF (debug_this_module .AND. lgrad) THEN
<br>>        |                           1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:930:27:
<br>> 
<br>>    930 |       IF (debug_this_module .AND. lgrad) THEN
<br>>        |                           1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:626:30:
<br>> 
<br>>    626 |          IF (debug_this_module) THEN
<br>>        |                              1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:320:30:
<br>> 
<br>>    320 |          IF (debug_this_module) THEN
<br>>        |                              1
<br>> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1629:85:
<br>> 
<br>>   1629 |          CALL check_dterep_ana(sepi, sepj, rij, rep, rep_d, 
<br>> se_int_control, se_taper=se_taper, &
<br>>        |                                                                
<br>>                       1
<br>> Error: Keyword argument requires explicit interface for procedure 
<br>> ‘check_dterep_ana’ at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1385:73:
<br>> 
<br>>   1385 |                CALL check_rotint_ana(sepi, sepj, rijv, w, 
<br>> se_int_control=se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>           1
<br>> Error: Keyword argument requires explicit interface for procedure 
<br>> ‘check_rotint_ana’ at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1532:58:
<br>> 
<br>>   1532 |                CALL check_rotint_ana(sepi, sepj, rijv, dw=dw, 
<br>> se_int_control=se_int_control, se_taper=se_taper)
<br>>        |                                                          1
<br>> Error: Keyword argument requires explicit interface for procedure 
<br>> ‘check_rotint_ana’ at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1035:93:
<br>> 
<br>>   1035 |          CALL check_dcore_nucint_ana(sepi, sepj, rij, dcore, 
<br>> itype, se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>                               1
<br>> Error: Keyword argument requires explicit interface for procedure 
<br>> ‘check_dcore_nucint_ana’ at (1)
<br>> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:931:93:
<br>> 
<br>>    931 |          CALL check_dssss_nucint_ana(sepi, sepj, rij, dssss, 
<br>> itype, se_int_control, se_taper=se_taper)
<br>>        |                                                                
<br>>                               1
<br>> Error: Keyword argument requires explicit interface for procedure 
<br>> ‘check_dssss_nucint_ana’ at (1)
<br>> make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505: 
<br>> semi_empirical_int_ana.o] 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>> Il giorno mercoledì 13 gennaio 2021 alle 15:24:59 UTC+1 
<br>> <a href data-email-masked rel="nofollow">tiz...@chem.uzh.ch</a> ha scritto:
<br>> 
<br>>     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,
<br>>     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)
<br>>     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
<br>>     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
<br>>     it,
<br>>      > rather than a standard libint. To get a preconfigured libint for
<br>>     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=1610640848783000&usg=AFQjCNED3GAkxOpDVF-w2-wNXljumRkJ8w">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=1610640848783000&usg=AFQjCNED3GAkxOpDVF-w2-wNXljumRkJ8w">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=1610640848783000&usg=AFQjCNED3GAkxOpDVF-w2-wNXljumRkJ8w">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=1610640848784000&usg=AFQjCNF-C8-dfC0OupvL4ak8ohWk7DuOIQ">https://github.com/cp2k/libint-cp2k/releases</a>>>
<br>>      >
<br>>      > Furthermore your DFLAGS contain flags which are not used anymore,
<br>>     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
<br>>     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>>      > >
<br>>      > > --
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<br>> 
<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=1610640848785000&usg=AFQjCNFKTserwFPiHDMBTaMX1rvyuqdrvw">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=1610640848785000&usg=AFQjCNFKTserwFPiHDMBTaMX1rvyuqdrvw">http://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=1610640848785000&usg=AFQjCNFKTserwFPiHDMBTaMX1rvyuqdrvw">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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<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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