[CP2K-user] [CP2K:14534] Compilation error for version 8.1
Tiziano Müller
tiziano... at chem.uzh.ch
Wed Jan 13 15:34:38 UTC 2021
Hi Mauro,
well, running an MPI-parallel CP2K without ScaLAPACK is untested and
whether an MPI-parallel CP2K without ScaLAPACK makes sense at all
depends on your use case. Besides, if you have been building CP2K before
without `-D__parallel` and running that with `mpirun` in parallel then
you have been wasting CPU time since CP2K was actually not running in
parallel.
Please note that the flags are case-sensitive (I see `__Parallel` in
your flags, rather than `__parallel`) . Also, a CP2K build starts with
building the DBCSR library first, hence what you posted below is not the
complete build log or you did not run `... realclean` beforehand as
suggested.
Best,
Tiziano
On 1/13/21 4:17 PM, Mauro Sgroi wrote:
> Dear Tiziano,
> I modified the flags as suggested. Regarding Scalapack, since it gave me
> some problems, I'm not using it. CP2K version 7.1 compiles also with no
> scalapack on my system.
> Is scalapack mandatory?
>
> The errors that I'm getting are reported below. Thanks a lot for the help.
> Mauro.
>
> Discovering programs ...
> make -C /home/sgroi/apps/cp2k-8.1/exts/dbcsr -f .cp2k/Makefile \
> INCLUDEMAKE=/home/sgroi/apps/cp2k-8.1/arch/cygwin_lib.exe \
> LIBDIR=/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/exts/dbcsr \
> OBJDIR=/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr \
> ACC="" \
> ACCFLAGS=""
> Removing stale archives for exe ...
> Removing stale archives ...
> Resolving dependencies ...
> Resolving dependencies for exe ...
> echo git:0b61f2f > "/home/sgroi/apps/cp2k-8.1/obj/git-ref.tmp"
> Updating archive
> /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
> ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
> Updating archive /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
> ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
> /home/sgroi/apps/cp2k-8.1/src/atom_xc.F atom_xc.F90
> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F
> semi_empirical_int_ana.F90
> mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
> -D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
> -fimplicit-none -I/usr/include -I/usr/local/include
> -I/usr/local/include -I/usr/local/include
> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
> 16:14:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
> -D__COMPILE_REVISION="\"git:0b61f2f\""
> -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> -D__SHORT_FILE__="\"atom_xc.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/'
> -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' atom_xc.F90
> mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
> -D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
> -fimplicit-none -I/usr/include -I/usr/local/include
> -I/usr/local/include -I/usr/local/include
> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
> 16:14:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
> -D__COMPILE_REVISION="\"git:0b61f2f\""
> -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> -D__SHORT_FILE__="\"semi_empirical_int_ana.F\""
> -I'/home/sgroi/apps/cp2k-8.1/src/'
> -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
> semi_empirical_int_ana.F90
> /home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
> /home/sgroi/apps/cp2k-8.1/src/qs_kind_types.F qs_kind_types.F90
> mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
> -D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
> -D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
> -fimplicit-none -I/usr/include -I/usr/local/include
> -I/usr/local/include -I/usr/local/include
> -D__COMPILE_ARCH="\"cygwin_lib\"" -D__COMPILE_DATE="\"Wed Jan 13
> 16:14:07 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\""
> -D__COMPILE_REVISION="\"git:0b61f2f\""
> -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> -D__SHORT_FILE__="\"qs_kind_types.F\""
> -I'/home/sgroi/apps/cp2k-8.1/src/'
> -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
> qs_kind_types.F90
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:19:0:
>
> 19 | SUBROUTINE check_rotmat_der(sepi, sepj, rjiv, ij_matrix, do_invert)
> |
> Error: Unclassifiable statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>
> 39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
> | 1
> Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘rotmat_create’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:29:16:
>
> 29 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:44:49:
>
> 44 | NULLIFY (matrix_m, matrix_p, matrix_n, matrix)
> | 1
> Error: Unexpected NULLIFY statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:45:31:
>
> 45 | CALL rotmat_create(matrix_p)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:46:31:
>
> 46 | CALL rotmat_create(matrix_m)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:47:31:
>
> 47 | CALL rotmat_create(matrix_n)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:48:17:
>
> 48 | dx = 1.0E-6_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:49:14:
>
> 49 | imap(1) = 1
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:50:14:
>
> 50 | imap(2) = 2
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:51:14:
>
> 51 | imap(3) = 3
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:52:22:
>
> 52 | IF (do_invert) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:53:17:
>
> 53 | imap(1) = 3
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:54:17:
>
> 54 | imap(2) = 2
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:55:17:
>
> 55 | imap(3) = 1
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:56:6:
>
> 56 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:58:35:
>
> 58 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:59:14:
>
> 59 | DO j = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:60:16:
>
> 60 | x = 0.0_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:61:21:
>
> 61 | x(imap(j)) = dx
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:62:17:
>
> 62 | DO i = 1, 2
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:63:39:
>
> 63 | IF (i == 1) matrix => matrix_p
> | 1
> Error: Unexpected simple IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:64:39:
>
> 64 | IF (i == 2) matrix => matrix_m
> | 1
> Error: Unexpected simple IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:65:41:
>
> 65 | r0 = rjiv + (-1.0_dp)**(i - 1)*x
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:66:38:
>
> 66 | r = SQRT(DOT_PRODUCT(r0, r0))
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:67:95:
>
> 67 | CALL rotmat(sepi, sepj, r0, r, matrix,
> do_derivatives=.FALSE., debug_invert=do_invert)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:68:9:
>
> 68 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:70:70:
>
> 70 | matrix_n%sp_d(j, :, :) = (matrix_p%sp -
> matrix_m%sp)/(2.0_dp*dx)
> |
> 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:71:17:
>
> 71 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:72:20:
>
> 72 | DO k = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:73:100:
>
> 73 | IF (.NOT. check_value(matrix_n%sp_d(j, k, i),
> ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:74:97:
>
> 74 | WRITE (*, *) "ERROR for SP rotation matrix
> derivative SP(j,k,i), j,k,i::", j, k, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:75:59:
>
> 75 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:76:15:
>
> 76 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:77:12:
>
> 77 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:78:9:
>
> 78 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:80:73:
>
> 80 | matrix_n%pp_d(j, :, :, :) = (matrix_p%pp -
> matrix_m%pp)/(2.0_dp*dx)
> |
> 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:81:17:
>
> 81 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:82:20:
>
> 82 | DO k = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:83:23:
>
> 83 | DO l = 1, 6
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:84:109:
>
> 84 | IF (.NOT. check_value(matrix_n%pp_d(j, l, k, i),
> ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:85:107:
>
> 85 | WRITE (*, *) "ERROR for PP rotation matrix
> derivative PP(j,l,k,i), j,l,k,i::", j, l, k, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:86:62:
>
> 86 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:87:18:
>
> 87 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:88:15:
>
> 88 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:89:12:
>
> 89 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:90:9:
>
> 90 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:92:40:
>
> 92 | IF (sepi%dorb .OR. sepj%dorb) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:94:73:
>
> 94 | matrix_n%sd_d(j, :, :) = (matrix_p%sd -
> matrix_m%sd)/(2.0_dp*dx)
> |
> 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:95:20:
>
> 95 | DO i = 1, 5
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:96:23:
>
> 96 | DO k = 1, 5
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:97:103:
>
> 97 | IF (.NOT. check_value(matrix_n%sd_d(j, k, i),
> ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:98:100:
>
> 98 | WRITE (*, *) "ERROR for SD rotation matrix
> derivative SD(j,k,i), j,k,i::", j, k, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:99:62:
>
> 99 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:100:18:
>
> 100 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:101:15:
>
> 101 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:102:12:
>
> 102 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:104:76:
>
> 104 | matrix_n%pd_d(j, :, :, :) = (matrix_p%pd -
> matrix_m%pd)/(2.0_dp*dx)
> |
> 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:105:20:
>
> 105 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:106:23:
>
> 106 | DO k = 1, 5
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:107:27:
>
> 107 | DO l = 1, 15
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:108:112:
>
> 108 | IF (.NOT. check_value(matrix_n%pd_d(j, l, k,
> i), ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:109:110:
>
> 109 | WRITE (*, *) "ERROR for DP rotation matrix
> derivative DP(j,l,k,i), j,l,k,i::", j, l, k, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:110:66:
>
> 110 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:111:21:
>
> 111 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:112:18:
>
> 112 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:113:15:
>
> 113 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:114:12:
>
> 114 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:116:76:
>
> 116 | matrix_n%dd_d(j, :, :, :) = (matrix_p%dd -
> matrix_m%dd)/(2.0_dp*dx)
> |
> 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:117:20:
>
> 117 | DO i = 1, 5
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:118:23:
>
> 118 | DO k = 1, 5
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:119:27:
>
> 119 | DO l = 1, 15
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:120:112:
>
> 120 | IF (.NOT. check_value(matrix_n%dd_d(j, l, k,
> i), ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:121:110:
>
> 121 | WRITE (*, *) "ERROR for DD rotation matrix
> derivative DD(j,l,k,i), j,l,k,i::", j, l, k, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:122:66:
>
> 122 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:123:21:
>
> 123 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:124:18:
>
> 124 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:125:15:
>
> 125 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:126:12:
>
> 126 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:127:9:
>
> 127 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:128:6:
>
> 128 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:129:32:
>
> 129 | CALL rotmat_release(matrix_p)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:130:32:
>
> 130 | CALL rotmat_release(matrix_m)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:131:32:
>
> 131 | CALL rotmat_release(matrix_n)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:132:3:
>
> 132 | END SUBROUTINE check_rotmat_der
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>
> 39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
> | 1
> Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:32:7:
>
> 32 | USE semi_empirical_int_arrays, ONLY: &
> | 1
> Error: Symbol ‘indexb’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:46:
>
> 156 | USE semi_empirical_int_num, ONLY: terep_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
>
> 39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
> | 1
> Error: Symbol ‘rot_2el_2c_first’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:165:16:
>
> 165 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:166:51:
>
> 166 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:167:51:
>
> 167 | REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rijv
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:168:61:
>
> 168 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:169:53:
>
> 169 | LOGICAL, INTENT(IN) :: invert
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:170:55:
>
> 170 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:171:53:
>
> 171 | INTEGER, INTENT(IN) :: ii, kk
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:173:51:
>
> 173 | INTENT(IN) :: v_d
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:175:41:
>
> 175 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:178:50:
>
> 178 | REAL(KIND=dp), DIMENSION(491) :: rep
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:179:51:
>
> 179 | LOGICAL, DIMENSION(45, 45) :: logv
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:180:60:
>
> 180 | REAL(KIND=dp), DIMENSION(45, 45) :: v_n, v_p, v_m
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:182:58:
>
> 182 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:183:49:
>
> 183 | REAL(KIND=dp) :: dx, r, r0(3), x(3)
> | 1
> Error: Symbol ‘dx’ at (1) already has basic type of REAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:184:53:
>
> 184 | TYPE(rotmat_type), POINTER :: matrix
> | 1
> Error: Symbol ‘matrix’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:185:51:
>
> 185 | INTEGER :: imap(3), i, j,
> k, limkl
> | 1
> Error: Symbol ‘imap’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:187:19:
>
> 187 | NULLIFY (matrix)
> | 1
> Error: Unexpected NULLIFY statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:188:17:
>
> 188 | dx = 1.0E-6_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:189:14:
>
> 189 | imap(1) = 1
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:190:14:
>
> 190 | imap(2) = 2
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:191:14:
>
> 191 | imap(3) = 3
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:192:19:
>
> 192 | IF (invert) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:193:17:
>
> 193 | imap(1) = 3
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:194:17:
>
> 194 | imap(2) = 2
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:195:17:
>
> 195 | imap(3) = 1
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:196:6:
>
> 196 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:197:25:
>
> 197 | limkl = indexb(kk, kk)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:199:35:
>
> 199 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:200:14:
>
> 200 | DO j = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:201:16:
>
> 201 | x = 0.0_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:202:21:
>
> 202 | x(imap(j)) = dx
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:203:17:
>
> 203 | DO i = 1, 2
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:204:41:
>
> 204 | r0 = rijv + (-1.0_dp)**(i - 1)*x
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:205:38:
>
> 205 | r = SQRT(DOT_PRODUCT(r0, r0))
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:207:35:
>
> 207 | CALL rotmat_create(matrix)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:208:92:
>
> 208 | CALL rotmat(sepi, sepj, r0, r, matrix,
> do_derivatives=.FALSE., debug_invert=invert)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:211:93:
>
> 211 | CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper,
> se_int_control=se_int_control)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:213:25:
>
> 213 | IF (i == 1) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:215:53:
>
> 215 | v_p, lgrad=.FALSE.)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:216:12:
>
> 216 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:217:25:
>
> 217 | IF (i == 2) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:219:53:
>
> 219 | v_m, lgrad=.FALSE.)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:220:12:
>
> 220 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:221:36:
>
> 221 | CALL rotmat_release(matrix)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:222:9:
>
> 222 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:224:18:
>
> 224 | DO i = 1, 45
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:225:24:
>
> 225 | DO k = 1, limkl
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:227:59:
>
> 227 | v_n(i, k) = (v_p(i, k) - v_m(i, k))/(2.0_dp*dx)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:228:76:
>
> 228 | IF (.NOT. check_value(v_d(j, i, k), v_n(i, k), dx,
> 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:229:97:
>
> 229 | WRITE (*, *) "ERROR for rot_2el_2c_first
> derivative V_D(j,i,k), j,i,k::", j, i, k
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:230:60:
>
> 230 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:231:15:
>
> 231 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:232:12:
>
> 232 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:233:9:
>
> 233 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:234:6:
>
> 234 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:235:3:
>
> 235 | END SUBROUTINE rot_2el_2c_first_debug
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:255:52:
>
> 255 | USE semi_empirical_int_num, ONLY: ssss_nucint_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:260:16:
>
> 260 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:261:51:
>
> 261 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:262:48:
>
> 262 | REAL(dp), INTENT(IN) :: r
> | 1
> Error: Symbol ‘r’ at (1) already has basic type of REAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:263:52:
>
> 263 | REAL(dp), INTENT(IN) :: dssss
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:264:52:
>
> 264 | INTEGER, INTENT(IN) :: itype
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:265:61:
>
> 265 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:266:58:
>
> 266 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:268:41:
>
> 268 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:271:81:
>
> 271 | REAL(dp) :: delta, nssss,
> od, rn, ssssm, ssssp
> |
> 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:272:58:
>
> 272 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:274:20:
>
> 274 | delta = 1.0E-8_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:275:20:
>
> 275 | od = 0.5_dp/delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:276:17:
>
> 276 | rn = r + delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:277:79:
>
> 277 | CALL ssss_nucint_num(sepi, sepj, rn, ssssp, itype, se_taper,
> se_int_control)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:278:17:
>
> 278 | rn = r - delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:279:79:
>
> 279 | CALL ssss_nucint_num(sepi, sepj, rn, ssssm, itype, se_taper,
> se_int_control)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:280:29:
>
> 280 | nssss = od*(ssssp - ssssm)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:282:35:
>
> 282 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:283:59:
>
> 283 | IF (.NOT. check_value(nssss, dssss, delta, 0.1_dp)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:284:51:
>
> 284 | WRITE (*, *) "ERROR for SSSS derivative SSSS"
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:285:51:
>
> 285 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:286:6:
>
> 286 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:287:3:
>
> 287 | END SUBROUTINE check_dssss_nucint_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:307:52:
>
> 307 | USE semi_empirical_int_num, ONLY: core_nucint_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:312:16:
>
> 312 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:313:51:
>
> 313 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:314:48:
>
> 314 | REAL(dp), INTENT(IN) :: r
> | 1
> Error: Symbol ‘r’ at (1) already has basic type of REAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:315:52:
>
> 315 | REAL(dp), DIMENSION(10, 2), INTENT(IN) :: dcore
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:316:52:
>
> 316 | INTEGER, INTENT(IN) :: itype
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:317:61:
>
> 317 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:318:55:
>
> 318 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:320:41:
>
> 320 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:323:48:
>
> 323 | INTEGER :: i, j
> | 1
> Error: Symbol ‘i’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:324:60:
>
> 324 | REAL(dp) :: delta, od, rn
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:325:66:
>
> 325 | REAL(dp), DIMENSION(10, 2) :: corem, corep, ncore
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:326:58:
>
> 326 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:328:20:
>
> 328 | delta = 1.0E-8_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:329:20:
>
> 329 | od = 0.5_dp/delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:330:17:
>
> 330 | rn = r + delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:331:79:
>
> 331 | CALL core_nucint_num(sepi, sepj, rn, corep, itype, se_taper,
> se_int_control)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:332:17:
>
> 332 | rn = r - delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:333:79:
>
> 333 | CALL core_nucint_num(sepi, sepj, rn, corem, itype, se_taper,
> se_int_control)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:334:29:
>
> 334 | ncore = od*(corep - corem)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:336:35:
>
> 336 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:337:14:
>
> 337 | DO i = 1, 2
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:338:18:
>
> 338 | DO j = 1, 10
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:339:77:
>
> 339 | IF (.NOT. check_value(ncore(j, i), dcore(j, i), delta,
> 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:340:75:
>
> 340 | WRITE (*, *) "ERROR for CORE derivative CORE(j,i),
> j,i::", j, i
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:341:57:
>
> 341 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:342:12:
>
> 342 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:343:9:
>
> 343 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:344:6:
>
> 344 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:345:3:
>
> 345 | END SUBROUTINE check_dcore_nucint_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:362:16:
>
> 362 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:363:69:
>
> 363 | REAL(KIND=dp) :: num, ana, thrs,
> minval
> |
> 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:364:53:
>
> 364 | LOGICAL :: passed
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:366:18:
>
> 366 | passed = .TRUE.
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:368:58:
>
> 368 | IF ((ABS(num) < minval) .AND. (ABS(ana) > minval)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:369:50:
>
> 369 | WRITE (*, *) "WARNING ---> ", num, ana, thrs
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:370:63:
>
> 370 | ELSE IF ((ABS(num) > minval) .AND. (ABS(ana) < minval)) THEN
> | 1
> Error: Unexpected ELSE IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:371:50:
>
> 371 | WRITE (*, *) "WARNING ---> ", num, ana, thrs
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:372:63:
>
> 372 | ELSE IF ((ABS(num) < minval) .AND. (ABS(ana) < minval)) THEN
> | 1
> Error: Unexpected ELSE IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:374:12:
>
> 374 | RETURN
> | 1
> Error: Unexpected RETURN statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:375:6:
>
> 375 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:376:48:
>
> 376 | IF (ABS((num - ana)/num*100._dp) > thrs) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:377:51:
>
> 377 | WRITE (*, *) ABS(num - ana)/num*100._dp, thrs
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:378:22:
>
> 378 | passed = .FALSE.
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:379:6:
>
> 379 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:380:25:
>
> 380 | IF (.NOT. passed) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:381:39:
>
> 381 | WRITE (*, *) "ANALYTICAL ::", ana
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:382:39:
>
> 382 | WRITE (*, *) "NUMERICAL ::", num
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:383:6:
>
> 383 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:384:3:
>
> 384 | END FUNCTION check_value
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:408:48:
>
> 408 | drotnuc_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:413:16:
>
> 413 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:414:51:
>
> 414 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:415:51:
>
> 415 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:416:52:
>
> 416 | INTEGER, INTENT(IN) :: itype
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:417:61:
>
> 417 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:418:55:
>
> 418 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:420:56:
>
> 420 | OPTIONAL :: e1b, e2a
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:422:58:
>
> 422 | INTENT(IN), OPTIONAL :: de1b, de2a
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:424:41:
>
> 424 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:427:48:
>
> 427 | INTEGER :: i, j
> | 1
> Error: Symbol ‘i’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:429:65:
>
> 429 | lgrad, check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:430:52:
>
> 430 | REAL(dp) :: delta
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:431:57:
>
> 431 | REAL(KIND=dp), DIMENSION(45) :: e1b2, e2a2
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:432:59:
>
> 432 | REAL(KIND=dp), DIMENSION(3, 45) :: de1b2, de2a2
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:434:23:
>
> 434 | l_e1b = PRESENT(e1b)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:435:23:
>
> 435 | l_e2a = PRESENT(e2a)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:436:25:
>
> 436 | l_de1b = PRESENT(de1b)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:437:25:
>
> 437 | l_de2a = PRESENT(de2a)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:438:29:
>
> 438 | lgrad = l_de1b .OR. l_de2a
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:439:20:
>
> 439 | delta = 1.0E-5_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:441:35:
>
> 441 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:442:90:
>
> 442 | CALL rotnuc_num(sepi, sepj, rijv, e1b2, e2a2, itype,
> se_int_control, se_taper=se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:443:18:
>
> 443 | IF (l_e1b) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:444:18:
>
> 444 | DO j = 1, 45
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:445:68:
>
> 445 | IF (.NOT. check_value(e1b2(j), e1b(j), delta, 0.1_dp))
> THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:446:61:
>
> 446 | WRITE (*, *) "ERROR for E1B value E1B(j), j::", j
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:447:57:
>
> 447 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:448:12:
>
> 448 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:449:9:
>
> 449 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:450:6:
>
> 450 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:451:18:
>
> 451 | IF (l_e2a) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:452:18:
>
> 452 | DO J = 1, 45
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:453:68:
>
> 453 | IF (.NOT. check_value(e2a2(j), e2a(j), delta, 0.1_dp))
> THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:454:61:
>
> 454 | WRITE (*, *) "ERROR for E2A value E2A(j), j::", j
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:455:57:
>
> 455 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:456:12:
>
> 456 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:457:9:
>
> 457 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:458:6:
>
> 458 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:461:18:
>
> 461 | IF (lgrad) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:463:72:
>
> 463 | se_int_control=se_int_control,
> se_taper=se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:464:22:
>
> 464 | IF (l_de1b) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:465:20:
>
> 465 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:466:24:
>
> 466 | DO j = 1, 45
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:468:45:
>
> 468 | IF (ABS(e1b2(j)) > delta) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:469:85:
>
> 469 | IF (.NOT. check_value(de1b2(i, j), de1b(i,
> j), delta, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:470:88:
>
> 470 | WRITE (*, *) "ERROR for derivative of
> E1B. DE1B(i,j), i,j::", i, j
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:471:66:
>
> 471 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:472:21:
>
> 472 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:473:18:
>
> 473 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:474:15:
>
> 474 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:475:12:
>
> 475 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:476:9:
>
> 476 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:477:22:
>
> 477 | IF (l_de2a) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:478:20:
>
> 478 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:479:24:
>
> 479 | DO j = 1, 45
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:481:45:
>
> 481 | IF (ABS(e2a2(j)) > delta) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:482:85:
>
> 482 | IF (.NOT. check_value(de2a2(i, j), de2a(i,
> j), delta, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:483:88:
>
> 483 | WRITE (*, *) "ERROR for derivative of
> E2A. DE2A(i,j), i,j::", i, j
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:484:66:
>
> 484 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:485:21:
>
> 485 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:486:18:
>
> 486 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:487:15:
>
> 487 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:488:12:
>
> 488 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:489:9:
>
> 489 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:490:6:
>
> 490 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:491:3:
>
> 491 | END SUBROUTINE check_drotnuc_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:513:50:
>
> 513 | dcorecore_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:518:16:
>
> 518 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:519:51:
>
> 519 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:520:51:
>
> 520 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:521:52:
>
> 521 | INTEGER, INTENT(IN) :: itype
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:522:51:
>
> 522 | REAL(dp), INTENT(IN), OPTIONAL :: enuc
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:524:50:
>
> 524 | OPTIONAL :: denuc
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:525:61:
>
> 525 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:526:55:
>
> 526 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:528:41:
>
> 528 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:531:58:
>
> 531 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:532:48:
>
> 532 | INTEGER :: j
> | 1
> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:533:62:
>
> 533 | REAL(dp) :: enuc_num, delta
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:534:56:
>
> 534 | REAL(dp), DIMENSION(3) :: denuc_num
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:536:35:
>
> 536 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:537:20:
>
> 537 | delta = 1.0E-7_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:539:26:
>
> 539 | IF (PRESENT(enuc)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:540:84:
>
> 540 | CALL corecore_num(sepi, sepj, rijv, enuc_num, itype,
> se_int_control, se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:541:66:
>
> 541 | IF (.NOT. check_value(enuc, enuc_num, delta, 0.001_dp)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:542:96:
>
> 542 | WRITE (*, *) "ERROR for CORE-CORE energy value
> (numerical different from analytical)!!"
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:543:54:
>
> 543 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:544:9:
>
> 544 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:545:6:
>
> 545 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:546:27:
>
> 546 | IF (PRESENT(denuc)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:547:93:
>
> 547 | CALL dcorecore_num(sepi, sepj, rijv, denuc_num, itype,
> delta, se_int_control, se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:548:17:
>
> 548 | DO j = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:549:77:
>
> 549 | IF (.NOT. check_value(denuc(j), denuc_num(j), delta,
> 0.001_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:550:126:
>
> 550 | WRITE (*, *) "ERROR for CORE-CORE energy derivative
> value (numerical different from analytical). DENUC(j), j::", j
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:551:57:
>
> 551 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:552:12:
>
> 552 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:553:9:
>
> 553 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:554:6:
>
> 554 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:555:3:
>
> 555 | END SUBROUTINE check_dcorecore_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:7:
>
> 156 | USE semi_empirical_int_num, ONLY: terep_num
> | 1
> ......
> 576 | USE semi_empirical_int_num, ONLY: terep_num
> | 2
> Error: Symbol ‘terep_num’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:581:16:
>
> 581 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:582:51:
>
> 582 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:583:48:
>
> 583 | REAL(dp), INTENT(IN) :: r
> | 1
> Error: Symbol ‘r’ at (1) already has basic type of REAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:584:54:
>
> 584 | REAL(dp), DIMENSION(491), INTENT(IN) :: ri, dri
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:585:61:
>
> 585 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:586:52:
>
> 586 | LOGICAL, INTENT(IN) :: lgrad
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:587:55:
>
> 587 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:589:41:
>
> 589 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:592:58:
>
> 592 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:593:48:
>
> 593 | INTEGER :: j, i
> | 1
> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:594:60:
>
> 594 | REAL(dp) :: delta, od, rn
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:595:65:
>
> 595 | REAL(dp), DIMENSION(491) :: nri, ri0, rim, rip
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:597:20:
>
> 597 | delta = 1.0E-8_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:598:20:
>
> 598 | od = 0.5_dp/delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:599:9:
>
> 599 | rn = r
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:600:64:
>
> 600 | CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:601:18:
>
> 601 | IF (lgrad) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:602:20:
>
> 602 | rn = r + delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:603:67:
>
> 603 | CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:604:20:
>
> 604 | rn = r - delta
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:605:67:
>
> 605 | CALL terep_num(sepi, sepj, rn, rim, se_taper, se_int_control)
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:606:26:
>
> 606 | nri = od*(rip - rim)
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:607:6:
>
> 607 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:609:35:
>
> 609 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:610:16:
>
> 610 | DO j = 1, 491
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:611:53:
>
> 611 | IF (ABS(ri(j) - ri0(j)) > EPSILON(0.0_dp)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:612:75:
>
> 612 | WRITE (*, *) "Error in value of the integral RI", j,
> ri(j), ri0(j)
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:613:54:
>
> 613 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:614:9:
>
> 614 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:615:21:
>
> 615 | IF (lgrad) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:616:76:
>
> 616 | IF (.NOT. check_value(dri(j), nri(j), delta*100.0_dp,
> 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:617:77:
>
> 617 | WRITE (*, *) "ERROR for derivative of RI integral,
> RI(j), j::", j
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:618:72:
>
> 618 | WRITE (*, *) "FULL SET OF INTEGRALS: INDX ANAL
> NUM DIFF"
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:619:25:
>
> 619 | DO i = 1, 491
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:620:74:
>
> 620 | WRITE (*, '(I5,3F15.9)') i, dri(i), nri(i),
> nri(i) - dri(i)
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:621:15:
>
> 621 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:622:57:
>
> 622 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:623:12:
>
> 623 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:624:9:
>
> 624 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:625:6:
>
> 625 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:626:3:
>
> 626 | END SUBROUTINE check_dterep_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
>
> 28 | USE kinds, ONLY: dp
> | 1
> Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:647:48:
>
> 647 | drotint_num
> | 1
> Error: Unexpected USE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
>
> 44 | USE semi_empirical_types, ONLY: rotmat_create,&
> | 1
> Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
>
> 4 | USE base_hooks, ONLY: cp__a,&
> | 1
> Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:652:16:
>
> 652 | IMPLICIT NONE
> | 1
> Error: Duplicate IMPLICIT NONE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:653:51:
>
> 653 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
> | 1
> Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:654:51:
>
> 654 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:656:49:
>
> 656 | OPTIONAL :: w
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:658:50:
>
> 658 | INTENT(IN), OPTIONAL :: dw
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:659:61:
>
> 659 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:660:55:
>
> 660 | TYPE(se_taper_type), POINTER :: se_taper
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:662:41:
>
> 662 | CHARACTER(len=*), PARAMETER :: moduleN =
> 'semi_empirical_int_debug', &
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:665:49:
>
> 665 | REAL(dp), DIMENSION(2025) :: w2
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:666:50:
>
> 666 | REAL(dp), DIMENSION(3, 2025) :: dw2
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:667:58:
>
> 667 | LOGICAL :: check_value
> | 1
> Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:668:48:
>
> 668 | INTEGER :: j, i
> | 1
> Error: Symbol ‘j’ at (1) already has basic type of INTEGER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:669:52:
>
> 669 | REAL(KIND=dp) :: delta
> | 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:671:20:
>
> 671 | delta = 1.0E-6_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:672:35:
>
> 672 | WRITE (*, *) "DEBUG::"//routineP
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:673:23:
>
> 673 | IF (PRESENT(w)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:674:17:
>
> 674 | w2 = 0.0_dp
> | 1
> Error: Unexpected assignment statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:675:78:
>
> 675 | CALL rotint_num(sepi, sepj, rijv, w2, se_int_control,
> se_taper=se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:676:20:
>
> 676 | DO j = 1, 2025
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:677:64:
>
> 677 | IF (.NOT. check_value(w(j), w2(j), delta, 0.1_dp)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:678:64:
>
> 678 | WRITE (*, *) "ERROR for integral value W(j), j::", j
> | 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:679:57:
>
> 679 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:680:12:
>
> 680 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:681:9:
>
> 681 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:682:6:
>
> 682 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:683:24:
>
> 683 | IF (PRESENT(dw)) THEN
> | 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:688:108:
>
> 688 | CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta,
> se_int_control=se_int_control, se_taper=se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:689:93:
>
> 689 | CALL rotint_num(sepi, sepj, rijv, w2,
> se_int_control=se_int_control, se_taper=se_taper)
> |
> 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:690:17:
>
> 690 | DO i = 1, 3
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:691:23:
>
> 691 | DO j = 1, 2025
> | 1
> Error: Unexpected DO statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:692:76:
>
> 692 | IF ((ABS(w2(j)) > delta) .AND. (ABS(dw2(i, j)) >
> delta*10)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:693:78:
>
> 693 | IF (.NOT. check_value(dw(i, j), dw2(i, j),
> delta, 0.1_dp)) THEN
> |
> 1
> Error: Unexpected block IF statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:694:101:
>
> 694 | WRITE (*, *) "ERROR for derivative of the
> integral value W(j). DW(i,j) i,j::", i, j
> |
> 1
> Error: Unexpected WRITE statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:695:63:
>
> 695 | CPABORT("")
> | 1
> Error: Unexpected CALL statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:696:18:
>
> 696 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:697:15:
>
> 697 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:698:12:
>
> 698 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:699:9:
>
> 699 | END DO
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:700:6:
>
> 700 | END IF
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:701:3:
>
> 701 | END SUBROUTINE check_rotint_ana
> | 1
> Error: Expecting END MODULE statement at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:61:50:
>
> 61 | CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN =
> 'semi_empirical_int_ana'
> | 1
> Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:62:70:
>
> 62 | LOGICAL, PARAMETER, PRIVATE :: debug_this_module =
> .FALSE.
> |
> 1
> Error: Unexpected data declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:63:66:
>
> 63 | PUBLIC :: rotnuc_ana, rotint_ana, corecore_ana, corecore_el_ana
> | 1
> Error: Unexpected attribute declaration statement in MODULE at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:33:56:
>
> 33 | LOGICAL, INTENT(IN) :: do_invert
> | 1
> Error: Symbol at (1) is not a DUMMY variable
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:31:51:
>
> 31 | REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rjiv
> | 1
> Error: Symbol at (1) is not a DUMMY variable
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1628:27:
>
> 1628 | IF (debug_this_module) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1383:33:
>
> 1383 | IF (debug_this_module) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1034:27:
>
> 1034 | IF (debug_this_module .AND. lgrad) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:930:27:
>
> 930 | IF (debug_this_module .AND. lgrad) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:626:30:
>
> 626 | IF (debug_this_module) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:320:30:
>
> 320 | IF (debug_this_module) THEN
> | 1
> Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1629:85:
>
> 1629 | CALL check_dterep_ana(sepi, sepj, rij, rep, rep_d,
> se_int_control, se_taper=se_taper, &
> |
> 1
> Error: Keyword argument requires explicit interface for procedure
> ‘check_dterep_ana’ at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1385:73:
>
> 1385 | CALL check_rotint_ana(sepi, sepj, rijv, w,
> se_int_control=se_int_control, se_taper=se_taper)
> |
> 1
> Error: Keyword argument requires explicit interface for procedure
> ‘check_rotint_ana’ at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1532:58:
>
> 1532 | CALL check_rotint_ana(sepi, sepj, rijv, dw=dw,
> se_int_control=se_int_control, se_taper=se_taper)
> | 1
> Error: Keyword argument requires explicit interface for procedure
> ‘check_rotint_ana’ at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1035:93:
>
> 1035 | CALL check_dcore_nucint_ana(sepi, sepj, rij, dcore,
> itype, se_int_control, se_taper=se_taper)
> |
> 1
> Error: Keyword argument requires explicit interface for procedure
> ‘check_dcore_nucint_ana’ at (1)
> /home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:931:93:
>
> 931 | CALL check_dssss_nucint_ana(sepi, sepj, rij, dssss,
> itype, se_int_control, se_taper=se_taper)
> |
> 1
> Error: Keyword argument requires explicit interface for procedure
> ‘check_dssss_nucint_ana’ at (1)
> make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
> semi_empirical_int_ana.o] Error 1
> make[3]: *** Waiting for unfinished jobs....
> make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
> make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
> make: *** [Makefile:121: all] Error 2
>
> Il giorno mercoledì 13 gennaio 2021 alle 15:24:59 UTC+1
> tiz... at chem.uzh.ch ha scritto:
>
> Hi Mauro,
>
> I don't see the error just yet, but maybe a
>
> make ARCH=... VERSION=... realclean
>
> (with the ARCH and VERSION you've been using before) to start from
> scratch might help.
>
> Some other remarks wrt your arch file:
>
> * you are specifying FFTW in includes, yet you don't have `-D__FFTW3`.
> * `-fexceptions` should not be necessary (could be a Cygwin thing,
> though)
> * you are building with MPI, yet `-D__parallel` and `-D__SCALAPACK` and
> are missing
> * the required flags to pass to Fortran are:
> -fbacktrace -ffree-form -fimplicit-none -std=f2008
>
> Maybe use the arch file below as a starting point (untested, though)
> and
> install ScaLAPACK if not yet done.
>
> Best,
> Tiziano
>
> CC = mpicc
>
> FC = mpifort
>
> LD = mpifort
>
> AR = ar -r
>
>
>
> FFTW_INC = /usr/include
>
> FFTW_LIB = /usr/lib
>
>
>
> SPGLIB_INC = /usr/local/include
>
> SPGLIB_LIB = /usr/local/lib
>
>
>
> LIBXC_LIB = /home/sgroi/apps/libxc/lib
>
> LIBXC_INC = /home/sgroi/apps/libxc/include
>
>
>
> LIBINT_LIB = /usr/local/lib
>
> LIBINT_INC = /usr/local/include
>
>
>
> DFLAGS = -D__FFTW3 -D__SPGLIB -D__LIBXC -D__LIBINT
> -D__parallel -D__SCALAPACK
>
> CFLAGS = -fno-omit-frame-pointer -g -funroll-loops -fopenmp -std=c11
> -O3 $(DFLAGS)
>
> FCFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -g -O3
> -funroll-loops -fopenmp $(DFLAGS)
> FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC)
>
>
>
> LDFLAGS = $(FCFLAGS)
>
>
> LIBS += $(LIBXC_LIB)/libxcf03.a
>
> LIBS += $(LIBXC_LIB)/libxc.a
>
> LIBS += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
> LIBS += -L$(SPGLIB_LIB) -lsymspg
>
> LIBS += $(LIBINT_LIB)/libint2.a
>
> LIBS += -lscalapack -llapack -lblas
> LIBS += -ldl -lpthread -lmpi -lstdc++
>
>
> On 1/13/21 2:40 PM, Mauro Sgroi wrote:
> > Dear Tiziano,
> > thanks a lot.
> > I'm actually using version 4.3.4 and libint-cp2k (version 2.6).
> > I removed the not-necessary flags and linked to the correct libxc.
> > But now I get many other errors that I'm attaching in the log file.
> > Thanks a lot and best regards,
> > Mauro.
> >
> > Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1
> > tiz... at chem.uzh.ch ha scritto:
> >
> > Hi Mauro,
> >
> > CP2K-8.1 only builds with libxc-4.3.x, we are testing against
> > libxc-4.3.4. If you've installed libxc-5 before please make sure
> that
> > the currently referenced path actually contains libxc-4.3.4.
> >
> > For libint, please note that CP2K needs a custom configuration of
> it,
> > rather than a standard libint. To get a preconfigured libint for
> this
> > purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here:
> > https://github.com/cp2k/libint-cp2k/releases
> <https://github.com/cp2k/libint-cp2k/releases>
> > <https://github.com/cp2k/libint-cp2k/releases
> <https://github.com/cp2k/libint-cp2k/releases>>
> >
> > Furthermore your DFLAGS contain flags which are not used anymore,
> like
> > __FFTSG. Also '-lgsl' should not be necessary.
> >
> > Hope this helps,
> > Best regards,
> > Tiziano
> >
> > On 1/13/21 12:03 PM, Mauro Sgroi wrote:
> > > Dear all,
> > > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in
> Italy.
> > >
> > > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried
> > with
> > > version 4.3.4 and 5.0) and libint (2.6).
> > >
> > > My arch file is:
> > > CC = mpicc
> > > CPP =
> > > FC = mpif90
> > > LD = mpif90
> > > AR = ar -r
> > >
> > > FFTW_INC = /usr/include
> > > FFTW_LIB = /usr/lib
> > >
> > > SPGLIB_INC = /usr/local/include
> > > SPGLIB_LIB = /usr/local/lib
> > >
> > > LIBXC_LIB = /home/sgroi/apps/libxc/lib
> > > LIBXC_INC = /home/sgroi/apps/libxc/include
> > >
> > > LIBINT_LIB = /usr/local/lib
> > > LIBINT_INC = /usr/local/include
> > >
> > > CPPFLAGS =
> > > CFLAGS = -O2 -fopenmp -fexceptions
> > > DFLAGS = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
> > -D__MPI_VERSION=3
> > > -D__LIBXC -D__LIBINT
> > >
> > > FCFLAGS = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form
> > > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none
> > > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC)
> > -I$(LIBINT_INC)
> > >
> > > LDFLAGS = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000
> > >
> > > LIBS += $(LIBXC_LIB)/libxcf03.a
> > > LIBS += $(LIBXC_LIB)/libxc.a
> > > LIBS += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads
> > > LIBS += -L$(SPGLIB_LIB) -lsymspg
> > > LIBS += /usr/local/lib/libint2.a
> > > LIBS += -llapack -lblas -lgfortran
> > > LIBS += -ldl -lpthread -lstdc++ -lgsl -lz
> > >
> > > I get the following error:
> > >
> > > mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops
> > -ftree-vectorize
> > > -ffree-form -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED
> > -D__MPI_VERSION=3
> > > -D__LIBXC -D__LIBINT -std=f2008 -ffree-line-length-none
> > -I/usr/include
> > > -I/usr/local/include -I/home/sgroi/apps/libxc/include
> > > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
> > > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\""
> > > -D__COMPILE_HOST="\"LT0308779\""
> > -D__COMPILE_REVISION="\"git:0b61f2f\""
> > > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> > > -D__SHORT_FILE__="\"domain_submatrix_methods.F\""
> > > -I'/home/sgroi/apps/cp2k-8.1/src/'
> > > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
> > > domain_submatrix_methods.F90
> > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42:
> > >
> > > 75 | XC_FAMILY_MGGA, &
> > > | 1
> > > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in
> > module
> > > ‘xc_f03_lib_m’
> > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45:
> > >
> > > 76 | XC_FAMILY_HYB_GGA, &
> > > | 1
> > > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not found in
> > module
> > > ‘xc_f03_lib_m’
> > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30:
> > >
> > > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > > | 1
> > > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type;
> > did you
> > > mean ‘xc_family_gga’?
> > > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50:
> > >
> > > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > > | 1
> > > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type;
> > did you
> > > mean ‘xc_family_mgga’?
> > > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
> > xc_libxc_wrap.o]
> > > Error 1
> > > make[3]: *** Waiting for unfinished jobs....
> > > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
> > > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
> > > make: *** [Makefile:121: all] Error 2
> > >
> > > Could you advice me on how to proceed? With version 7.1 I compile
> > with
> > > no problems using the same arch file and libraries.
> > >
> > > Thanks a lot and best regards,
> > >
> > > Mauro Sgroi.
> > > Centro Ricerche FIAT
> > >
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> >
> >
> > --
> > Tiziano Müller
> > University of Zurich
> > Department of Chemistry
> > Winterthurerstrasse 190
> > CH-8057 Zürich
> >
> > Tel: +41 44 63 54234
> > www.chem.uzh.ch <http://www.chem.uzh.ch> <http://www.chem.uzh.ch
> <http://www.chem.uzh.ch>>
> > tiz... at chem.uzh.ch
> >
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>
> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch <http://www.chem.uzh.ch>
> tiz... at chem.uzh.ch
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--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich
Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch
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