Compilation error for version 8.1
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Mauro Sgroi
Jan 13, 2021, 6:03:51 AM1/13/21
to cp2k
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
Tiziano Müller
Jan 13, 2021, 7:04:18 AM1/13/21
to cp...@googlegroups.com
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
Furthermore your DFLAGS contain flags which are not used anymore, like
__FFTSG. Also '-lgsl' should not be necessary.
Hope this helps,
Best regards,
Tiziano
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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...@chem.uzh.ch
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
Furthermore your DFLAGS contain flags which are not used anymore, like
__FFTSG. Also '-lgsl' should not be necessary.
Hope this helps,
Best regards,
Tiziano
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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...@chem.uzh.ch
Mauro Sgroi
Jan 13, 2021, 8:40:00 AM1/13/21
to cp2k
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.
Tiziano Müller
Jan 13, 2021, 9:24:59 AM1/13/21
to 'Dmitry Ryndyk' via cp2k
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 $(DFLAGS)
LIBS += -L$(SPGLIB_LIB) -lsymspg
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += -lscalapack -llapack -lblas
LIBS += -ldl -lpthread -lmpi -lstdc++
> <https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> tiziano...@chem.uzh.ch
> <https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com?utm_medium=email&utm_source=footer>.
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
-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)
LDFLAGS = $(FCFLAGS)
LIBS += $(LIBXC_LIB)/libxcf03.a
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
LIBS += $(LIBXC_LIB)/libxc.a
LIBS += -L$(SPGLIB_LIB) -lsymspg
LIBS += $(LIBINT_LIB)/libint2.a
LIBS += -lscalapack -llapack -lblas
LIBS += -ldl -lpthread -lmpi -lstdc++
> <https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer>>.
>
>
> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch <http://www.chem.uzh.ch>
>
>
> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> tiziano...@chem.uzh.ch
>
> --
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp2k+uns...@googlegroups.com
> <mailto:cp2k+uns...@googlegroups.com>.
> To view this discussion on the web visit
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> --
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Mauro Sgroi
Jan 13, 2021, 10:17:33 AM1/13/21
to cp2k
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
Tiziano Müller
Jan 13, 2021, 10:34:48 AM1/13/21
to cp...@googlegroups.com
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
> > www.chem.uzh.ch <http://www.chem.uzh.ch> <http://www.chem.uzh.ch
> <https://groups.google.com/d/msgid/cp2k/3f9daa95-d61a-4998-a763-1996b6217ea7n%40googlegroups.com?utm_medium=email&utm_source=footer>.
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
> <http://www.chem.uzh.ch>>
> > tiziano...@chem.uzh.ch
> >
> > --
> > You received this message because you are subscribed to the Google
> > Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it,
> send
> > an email to cp2k+uns...@googlegroups.com
> > <mailto:cp2k+uns...@googlegroups.com>.
> > To view this discussion on the web visit
> >
> https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/ef598d55-2ffe-470b-b1df-b23c4d2bd8d0n%40googlegroups.com>
>
> >
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> Tiziano Müller
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> Tel: +41 44 63 54234
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> Tiziano Müller
> University of Zurich
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> Winterthurerstrasse 190
> CH-8057 Zürich
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> Tel: +41 44 63 54234
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Mauro Sgroi
Jan 13, 2021, 11:43:21 AM1/13/21
to cp2k
Dear Tiziano,
I corrected the parallel flag and installed scalapack. I recompiled after a realclean.
But the error is still the same.
Have you any suggestion? Maybe the compiler version?
Thanks a lot and best regards,
Mauro.
Tiziano Müller
Jan 13, 2021, 12:36:28 PM1/13/21
to cp...@googlegroups.com
Hi Mauro,
it is somewhat strange that it starts to fail at that point you
mentioned earlier.
If it is a general problem with the compiler I would have expected it to
fail much earlier (especially since DBCSR uses more advanced Fortran
features than that part of the code).
Check here whether your compiler version is supported:
https://www.cp2k.org/dev:compiler_support
Best,
Tiziano
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it is somewhat strange that it starts to fail at that point you
mentioned earlier.
If it is a general problem with the compiler I would have expected it to
fail much earlier (especially since DBCSR uses more advanced Fortran
features than that part of the code).
Check here whether your compiler version is supported:
https://www.cp2k.org/dev:compiler_support
Best,
Tiziano
> <https://groups.google.com/d/msgid/cp2k/3f9daa95-d61a-4998-a763-1996b6217ea7n%40googlegroups.com>
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> >
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>
>
> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
>
>
> --
> 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>
> tiziano...@chem.uzh.ch
>
> --
> You received this message because you are subscribed to the Google
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