[CP2K-user] [CP2K:14526] Compilation error for version 8.1
Mauro Sgroi
maurofran... at gmail.com
Wed Jan 13 13:40:00 UTC 2021
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
>
> Furthermore your DFLAGS contain flags which are not used anymore, like
> __FFTSG. Also '-lgsl' should not be necessary.
>
> Hope this helps,
> Best regards,
> Tiziano
>
> On 1/13/21 12:03 PM, Mauro Sgroi wrote:
> > Dear all,
> > My name is Mauro Sgroi and I work at Centro Ricerche FIAT in Italy.
> >
> > I'm compiling CP2K version 8.1 on Cygwin using libxc (I've tried with
> > version 4.3.4 and 5.0) and libint (2.6).
> >
> > My arch file is:
> > CC = mpicc
> > CPP =
> > FC = mpif90
> > LD = mpif90
> > AR = ar -r
> >
> > FFTW_INC = /usr/include
> > FFTW_LIB = /usr/lib
> >
> > SPGLIB_INC = /usr/local/include
> > SPGLIB_LIB = /usr/local/lib
> >
> > LIBXC_LIB = /home/sgroi/apps/libxc/lib
> > LIBXC_INC = /home/sgroi/apps/libxc/include
> >
> > LIBINT_LIB = /usr/local/lib
> > LIBINT_INC = /usr/local/include
> >
> > CPPFLAGS =
> > CFLAGS = -O2 -fopenmp -fexceptions
> > DFLAGS = -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED -D__MPI_VERSION=3
> > -D__LIBXC -D__LIBINT
> >
> > FCFLAGS = $(CFLAGS) -funroll-loops -ftree-vectorize -ffree-form
> > FCFLAGS += $(DFLAGS) -std=f2008 -ffree-line-length-none
> > FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC)
> >
> > LDFLAGS = $(FCFLAGS) -Wl,--image-base -Wl,0x10000000
> >
> > LIBS += $(LIBXC_LIB)/libxcf03.a
> > LIBS += $(LIBXC_LIB)/libxc.a
> > LIBS += -L$(FFTW_LIB) -lfftw3 -lfftw3_threads
> > LIBS += -L$(SPGLIB_LIB) -lsymspg
> > LIBS += /usr/local/lib/libint2.a
> > LIBS += -llapack -lblas -lgfortran
> > LIBS += -ldl -lpthread -lstdc++ -lgsl -lz
> >
> > I get the following error:
> >
> > mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize
> > -ffree-form -D__FFTSG -D__SPGLIB -D__FFTW3_UNALIGNED -D__MPI_VERSION=3
> > -D__LIBXC -D__LIBINT -std=f2008 -ffree-line-length-none -I/usr/include
> > -I/usr/local/include -I/home/sgroi/apps/libxc/include
> > -I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
> > -D__COMPILE_DATE="\"Wed Jan 13 11:38:16 CET 2021\""
> > -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\""
> > -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
> > -D__SHORT_FILE__="\"domain_submatrix_methods.F\""
> > -I'/home/sgroi/apps/cp2k-8.1/src/'
> > -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
> > domain_submatrix_methods.F90
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:75:42:
> >
> > 75 | XC_FAMILY_MGGA, &
> > | 1
> > Error: Symbol ‘xc_family_hyb_gga’ referenced at (1) not found in module
> > ‘xc_f03_lib_m’
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:76:45:
> >
> > 76 | XC_FAMILY_HYB_GGA, &
> > | 1
> > Error: Symbol ‘xc_family_hyb_mgga’ referenced at (1) not found in module
> > ‘xc_f03_lib_m’
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:30:
> >
> > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > | 1
> > Error: Symbol ‘xc_family_hyb_gga’ at (1) has no IMPLICIT type; did you
> > mean ‘xc_family_gga’?
> > /home/sgroi/apps/cp2k-8.1/src/xc/xc_libxc_wrap.F:113:50:
> >
> > 113 | XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA
> > | 1
> > Error: Symbol ‘xc_family_hyb_mgga’ at (1) has no IMPLICIT type; did you
> > mean ‘xc_family_mgga’?
> > make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505: xc_libxc_wrap.o]
> > Error 1
> > make[3]: *** Waiting for unfinished jobs....
> > make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
> > make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
> > make: *** [Makefile:121: all] Error 2
> >
> > Could you advice me on how to proceed? With version 7.1 I compile with
> > no problems using the same arch file and libraries.
> >
> > Thanks a lot and best regards,
> >
> > Mauro Sgroi.
> > Centro Ricerche FIAT
> >
> > --
> > You received this message because you are subscribed to the Google
> > Groups "cp2k" group.
> > To unsubscribe from this group and stop receiving emails from it, send
> > an email to cp... at googlegroups.com
> > <mailto:cp... at googlegroups.com>.
> > To view this discussion on the web visit
> >
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?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
> tiz... at chem.uzh.ch
>
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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"
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/eri_mme/eri_mme_error_control.F eri_mme_error_control.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:29:53 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_error_control.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/eri_mme/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' eri_mme_error_control.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/eri_mme/eri_mme_types.F eri_mme_types.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:00 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_types.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/eri_mme/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' eri_mme_types.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/eri_mme/eri_mme_integrate.F eri_mme_integrate.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:05 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_integrate.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/eri_mme/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' eri_mme_integrate.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/xc/xc_atom.F xc_atom.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/fist_pol_scf.F fist_pol_scf.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"xc/xc_atom.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/xc/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' xc_atom.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:06 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"fist_pol_scf.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' fist_pol_scf.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n /home/sgroi/apps/cp2k-8.1/src/semi_empirical_utils.F semi_empirical_utils.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:15 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_utils.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' semi_empirical_utils.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 -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:15 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/eri_mme/eri_mme_test.F eri_mme_test.F90
mpif90 -c -O2 -fopenmp -fexceptions -funroll-loops -ftree-vectorize -ffree-form -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 14:30:16 CET 2021\"" -D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\"" -D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\"" -D__SHORT_FILE__="\"eri_mme/eri_mme_test.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/eri_mme/' -I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' eri_mme_test.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
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