[CP2K-user] [CP2K:14531] Compilation error for version 8.1
Mauro Sgroi
maurofran... at gmail.com
Wed Jan 13 15:17:31 UTC 2021
Dear Tiziano,
I modified the flags as suggested. Regarding Scalapack, since it gave me
some problems, I'm not using it. CP2K version 7.1 compiles also with no
scalapack on my system.
Is scalapack mandatory?
The errors that I'm getting are reported below. Thanks a lot for the help.
Mauro.
Discovering programs ...
make -C /home/sgroi/apps/cp2k-8.1/exts/dbcsr -f .cp2k/Makefile \
INCLUDEMAKE=/home/sgroi/apps/cp2k-8.1/arch/cygwin_lib.exe \
LIBDIR=/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/exts/dbcsr \
OBJDIR=/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr \
ACC="" \
ACCFLAGS=""
Removing stale archives for exe ...
Removing stale archives ...
Resolving dependencies ...
Resolving dependencies for exe ...
echo git:0b61f2f > "/home/sgroi/apps/cp2k-8.1/obj/git-ref.tmp"
Updating archive
/home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2keri_mme.a
Updating archive /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
ar: creating /home/sgroi/apps/cp2k-8.1/lib/cygwin_lib/exe/libcp2kxc.a
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
/home/sgroi/apps/cp2k-8.1/src/atom_xc.F atom_xc.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F
semi_empirical_int_ana.F90
mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
-D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
-D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
-fimplicit-none -I/usr/include -I/usr/local/include -I/usr/local/include
-I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
-D__COMPILE_DATE="\"Wed Jan 13 16:14:06 CET 2021\""
-D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\""
-D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
-D__SHORT_FILE__="\"atom_xc.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/'
-I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr' atom_xc.F90
mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
-D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
-D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
-fimplicit-none -I/usr/include -I/usr/local/include -I/usr/local/include
-I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
-D__COMPILE_DATE="\"Wed Jan 13 16:14:06 CET 2021\""
-D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\""
-D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
-D__SHORT_FILE__="\"semi_empirical_int_ana.F\""
-I'/home/sgroi/apps/cp2k-8.1/src/'
-I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
semi_empirical_int_ana.F90
/home/sgroi/apps/cp2k-8.1/tools/build_utils/fypp -n
/home/sgroi/apps/cp2k-8.1/src/qs_kind_types.F qs_kind_types.F90
mpif90 -c -O2 -fopenmp -funroll-loops -ftree-vectorize -ffree-form
-D__SPGLIB -D__FFTW3 -D__FFTW3_UNALIGNED -D__MPI_VERSION=3 -D__LIBXC
-D__LIBINT -D__Parallel -std=f2008 -ffree-line-length-none -fbacktrace
-fimplicit-none -I/usr/include -I/usr/local/include -I/usr/local/include
-I/usr/local/include -D__COMPILE_ARCH="\"cygwin_lib\""
-D__COMPILE_DATE="\"Wed Jan 13 16:14:07 CET 2021\""
-D__COMPILE_HOST="\"LT0308779\"" -D__COMPILE_REVISION="\"git:0b61f2f\""
-D__DATA_DIR="\"/home/sgroi/apps/cp2k-8.1/data\""
-D__SHORT_FILE__="\"qs_kind_types.F\"" -I'/home/sgroi/apps/cp2k-8.1/src/'
-I'/home/sgroi/apps/cp2k-8.1/obj/cygwin_lib/exe/exts/dbcsr'
qs_kind_types.F90
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:19:0:
19 | SUBROUTINE check_rotmat_der(sepi, sepj, rjiv, ij_matrix, do_invert)
|
Error: Unclassifiable statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
| 1
Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘rotmat_create’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:29:16:
29 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:44:49:
44 | NULLIFY (matrix_m, matrix_p, matrix_n, matrix)
| 1
Error: Unexpected NULLIFY statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:45:31:
45 | CALL rotmat_create(matrix_p)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:46:31:
46 | CALL rotmat_create(matrix_m)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:47:31:
47 | CALL rotmat_create(matrix_n)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:48:17:
48 | dx = 1.0E-6_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:49:14:
49 | imap(1) = 1
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:50:14:
50 | imap(2) = 2
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:51:14:
51 | imap(3) = 3
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:52:22:
52 | IF (do_invert) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:53:17:
53 | imap(1) = 3
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:54:17:
54 | imap(2) = 2
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:55:17:
55 | imap(3) = 1
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:56:6:
56 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:58:35:
58 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:59:14:
59 | DO j = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:60:16:
60 | x = 0.0_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:61:21:
61 | x(imap(j)) = dx
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:62:17:
62 | DO i = 1, 2
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:63:39:
63 | IF (i == 1) matrix => matrix_p
| 1
Error: Unexpected simple IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:64:39:
64 | IF (i == 2) matrix => matrix_m
| 1
Error: Unexpected simple IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:65:41:
65 | r0 = rjiv + (-1.0_dp)**(i - 1)*x
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:66:38:
66 | r = SQRT(DOT_PRODUCT(r0, r0))
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:67:95:
67 | CALL rotmat(sepi, sepj, r0, r, matrix,
do_derivatives=.FALSE., debug_invert=do_invert)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:68:9:
68 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:70:70:
70 | matrix_n%sp_d(j, :, :) = (matrix_p%sp -
matrix_m%sp)/(2.0_dp*dx)
|
1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:71:17:
71 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:72:20:
72 | DO k = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:73:100:
73 | IF (.NOT. check_value(matrix_n%sp_d(j, k, i),
ij_matrix%sp_d(j, k, i), dx, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:74:97:
74 | WRITE (*, *) "ERROR for SP rotation matrix
derivative SP(j,k,i), j,k,i::", j, k, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:75:59:
75 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:76:15:
76 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:77:12:
77 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:78:9:
78 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:80:73:
80 | matrix_n%pp_d(j, :, :, :) = (matrix_p%pp -
matrix_m%pp)/(2.0_dp*dx)
|
1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:81:17:
81 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:82:20:
82 | DO k = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:83:23:
83 | DO l = 1, 6
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:84:109:
84 | IF (.NOT. check_value(matrix_n%pp_d(j, l, k, i),
ij_matrix%pp_d(j, l, k, i), dx, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:85:107:
85 | WRITE (*, *) "ERROR for PP rotation matrix
derivative PP(j,l,k,i), j,l,k,i::", j, l, k, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:86:62:
86 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:87:18:
87 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:88:15:
88 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:89:12:
89 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:90:9:
90 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:92:40:
92 | IF (sepi%dorb .OR. sepj%dorb) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:94:73:
94 | matrix_n%sd_d(j, :, :) = (matrix_p%sd -
matrix_m%sd)/(2.0_dp*dx)
|
1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:95:20:
95 | DO i = 1, 5
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:96:23:
96 | DO k = 1, 5
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:97:103:
97 | IF (.NOT. check_value(matrix_n%sd_d(j, k, i),
ij_matrix%sd_d(j, k, i), dx, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:98:100:
98 | WRITE (*, *) "ERROR for SD rotation matrix
derivative SD(j,k,i), j,k,i::", j, k, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:99:62:
99 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:100:18:
100 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:101:15:
101 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:102:12:
102 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:104:76:
104 | matrix_n%pd_d(j, :, :, :) = (matrix_p%pd -
matrix_m%pd)/(2.0_dp*dx)
|
1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:105:20:
105 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:106:23:
106 | DO k = 1, 5
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:107:27:
107 | DO l = 1, 15
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:108:112:
108 | IF (.NOT. check_value(matrix_n%pd_d(j, l, k, i),
ij_matrix%pd_d(j, l, k, i), dx, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:109:110:
109 | WRITE (*, *) "ERROR for DP rotation matrix
derivative DP(j,l,k,i), j,l,k,i::", j, l, k, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:110:66:
110 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:111:21:
111 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:112:18:
112 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:113:15:
113 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:114:12:
114 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:116:76:
116 | matrix_n%dd_d(j, :, :, :) = (matrix_p%dd -
matrix_m%dd)/(2.0_dp*dx)
|
1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:117:20:
117 | DO i = 1, 5
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:118:23:
118 | DO k = 1, 5
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:119:27:
119 | DO l = 1, 15
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:120:112:
120 | IF (.NOT. check_value(matrix_n%dd_d(j, l, k, i),
ij_matrix%dd_d(j, l, k, i), dx, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:121:110:
121 | WRITE (*, *) "ERROR for DD rotation matrix
derivative DD(j,l,k,i), j,l,k,i::", j, l, k, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:122:66:
122 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:123:21:
123 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:124:18:
124 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:125:15:
125 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:126:12:
126 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:127:9:
127 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:128:6:
128 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:129:32:
129 | CALL rotmat_release(matrix_p)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:130:32:
130 | CALL rotmat_release(matrix_m)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:131:32:
131 | CALL rotmat_release(matrix_n)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:132:3:
132 | END SUBROUTINE check_rotmat_der
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
| 1
Error: Symbol ‘rotmat’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:32:7:
32 | USE semi_empirical_int_arrays, ONLY: &
| 1
Error: Symbol ‘indexb’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:46:
156 | USE semi_empirical_int_num, ONLY: terep_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:39:7:
39 | USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
| 1
Error: Symbol ‘rot_2el_2c_first’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:165:16:
165 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:166:51:
166 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:167:51:
167 | REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rijv
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:168:61:
168 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:169:53:
169 | LOGICAL, INTENT(IN) :: invert
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:170:55:
170 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:171:53:
171 | INTEGER, INTENT(IN) :: ii, kk
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:173:51:
173 | INTENT(IN) :: v_d
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:175:41:
175 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:178:50:
178 | REAL(KIND=dp), DIMENSION(491) :: rep
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:179:51:
179 | LOGICAL, DIMENSION(45, 45) :: logv
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:180:60:
180 | REAL(KIND=dp), DIMENSION(45, 45) :: v_n, v_p, v_m
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:182:58:
182 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:183:49:
183 | REAL(KIND=dp) :: dx, r, r0(3), x(3)
| 1
Error: Symbol ‘dx’ at (1) already has basic type of REAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:184:53:
184 | TYPE(rotmat_type), POINTER :: matrix
| 1
Error: Symbol ‘matrix’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:185:51:
185 | INTEGER :: imap(3), i, j, k,
limkl
| 1
Error: Symbol ‘imap’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:187:19:
187 | NULLIFY (matrix)
| 1
Error: Unexpected NULLIFY statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:188:17:
188 | dx = 1.0E-6_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:189:14:
189 | imap(1) = 1
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:190:14:
190 | imap(2) = 2
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:191:14:
191 | imap(3) = 3
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:192:19:
192 | IF (invert) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:193:17:
193 | imap(1) = 3
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:194:17:
194 | imap(2) = 2
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:195:17:
195 | imap(3) = 1
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:196:6:
196 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:197:25:
197 | limkl = indexb(kk, kk)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:199:35:
199 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:200:14:
200 | DO j = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:201:16:
201 | x = 0.0_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:202:21:
202 | x(imap(j)) = dx
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:203:17:
203 | DO i = 1, 2
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:204:41:
204 | r0 = rijv + (-1.0_dp)**(i - 1)*x
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:205:38:
205 | r = SQRT(DOT_PRODUCT(r0, r0))
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:207:35:
207 | CALL rotmat_create(matrix)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:208:92:
208 | CALL rotmat(sepi, sepj, r0, r, matrix,
do_derivatives=.FALSE., debug_invert=invert)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:211:93:
211 | CALL terep_num(sepi, sepj, r, rep, se_taper=se_taper,
se_int_control=se_int_control)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:213:25:
213 | IF (i == 1) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:215:53:
215 | v_p, lgrad=.FALSE.)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:216:12:
216 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:217:25:
217 | IF (i == 2) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:219:53:
219 | v_m, lgrad=.FALSE.)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:220:12:
220 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:221:36:
221 | CALL rotmat_release(matrix)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:222:9:
222 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:224:18:
224 | DO i = 1, 45
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:225:24:
225 | DO k = 1, limkl
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:227:59:
227 | v_n(i, k) = (v_p(i, k) - v_m(i, k))/(2.0_dp*dx)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:228:76:
228 | IF (.NOT. check_value(v_d(j, i, k), v_n(i, k), dx,
0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:229:97:
229 | WRITE (*, *) "ERROR for rot_2el_2c_first derivative
V_D(j,i,k), j,i,k::", j, i, k
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:230:60:
230 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:231:15:
231 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:232:12:
232 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:233:9:
233 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:234:6:
234 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:235:3:
235 | END SUBROUTINE rot_2el_2c_first_debug
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:255:52:
255 | USE semi_empirical_int_num, ONLY: ssss_nucint_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:260:16:
260 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:261:51:
261 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:262:48:
262 | REAL(dp), INTENT(IN) :: r
| 1
Error: Symbol ‘r’ at (1) already has basic type of REAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:263:52:
263 | REAL(dp), INTENT(IN) :: dssss
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:264:52:
264 | INTEGER, INTENT(IN) :: itype
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:265:61:
265 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:266:58:
266 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:268:41:
268 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:271:81:
271 | REAL(dp) :: delta, nssss, od,
rn, ssssm, ssssp
|
1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:272:58:
272 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:274:20:
274 | delta = 1.0E-8_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:275:20:
275 | od = 0.5_dp/delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:276:17:
276 | rn = r + delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:277:79:
277 | CALL ssss_nucint_num(sepi, sepj, rn, ssssp, itype, se_taper,
se_int_control)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:278:17:
278 | rn = r - delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:279:79:
279 | CALL ssss_nucint_num(sepi, sepj, rn, ssssm, itype, se_taper,
se_int_control)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:280:29:
280 | nssss = od*(ssssp - ssssm)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:282:35:
282 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:283:59:
283 | IF (.NOT. check_value(nssss, dssss, delta, 0.1_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:284:51:
284 | WRITE (*, *) "ERROR for SSSS derivative SSSS"
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:285:51:
285 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:286:6:
286 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:287:3:
287 | END SUBROUTINE check_dssss_nucint_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:307:52:
307 | USE semi_empirical_int_num, ONLY: core_nucint_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:312:16:
312 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:313:51:
313 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:314:48:
314 | REAL(dp), INTENT(IN) :: r
| 1
Error: Symbol ‘r’ at (1) already has basic type of REAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:315:52:
315 | REAL(dp), DIMENSION(10, 2), INTENT(IN) :: dcore
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:316:52:
316 | INTEGER, INTENT(IN) :: itype
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:317:61:
317 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:318:55:
318 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:320:41:
320 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:323:48:
323 | INTEGER :: i, j
| 1
Error: Symbol ‘i’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:324:60:
324 | REAL(dp) :: delta, od, rn
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:325:66:
325 | REAL(dp), DIMENSION(10, 2) :: corem, corep, ncore
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:326:58:
326 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:328:20:
328 | delta = 1.0E-8_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:329:20:
329 | od = 0.5_dp/delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:330:17:
330 | rn = r + delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:331:79:
331 | CALL core_nucint_num(sepi, sepj, rn, corep, itype, se_taper,
se_int_control)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:332:17:
332 | rn = r - delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:333:79:
333 | CALL core_nucint_num(sepi, sepj, rn, corem, itype, se_taper,
se_int_control)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:334:29:
334 | ncore = od*(corep - corem)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:336:35:
336 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:337:14:
337 | DO i = 1, 2
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:338:18:
338 | DO j = 1, 10
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:339:77:
339 | IF (.NOT. check_value(ncore(j, i), dcore(j, i), delta,
0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:340:75:
340 | WRITE (*, *) "ERROR for CORE derivative CORE(j,i),
j,i::", j, i
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:341:57:
341 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:342:12:
342 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:343:9:
343 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:344:6:
344 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:345:3:
345 | END SUBROUTINE check_dcore_nucint_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:362:16:
362 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:363:69:
363 | REAL(KIND=dp) :: num, ana, thrs,
minval
|
1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:364:53:
364 | LOGICAL :: passed
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:366:18:
366 | passed = .TRUE.
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:368:58:
368 | IF ((ABS(num) < minval) .AND. (ABS(ana) > minval)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:369:50:
369 | WRITE (*, *) "WARNING ---> ", num, ana, thrs
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:370:63:
370 | ELSE IF ((ABS(num) > minval) .AND. (ABS(ana) < minval)) THEN
| 1
Error: Unexpected ELSE IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:371:50:
371 | WRITE (*, *) "WARNING ---> ", num, ana, thrs
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:372:63:
372 | ELSE IF ((ABS(num) < minval) .AND. (ABS(ana) < minval)) THEN
| 1
Error: Unexpected ELSE IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:374:12:
374 | RETURN
| 1
Error: Unexpected RETURN statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:375:6:
375 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:376:48:
376 | IF (ABS((num - ana)/num*100._dp) > thrs) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:377:51:
377 | WRITE (*, *) ABS(num - ana)/num*100._dp, thrs
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:378:22:
378 | passed = .FALSE.
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:379:6:
379 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:380:25:
380 | IF (.NOT. passed) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:381:39:
381 | WRITE (*, *) "ANALYTICAL ::", ana
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:382:39:
382 | WRITE (*, *) "NUMERICAL ::", num
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:383:6:
383 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:384:3:
384 | END FUNCTION check_value
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:408:48:
408 | drotnuc_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:413:16:
413 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:414:51:
414 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:415:51:
415 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:416:52:
416 | INTEGER, INTENT(IN) :: itype
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:417:61:
417 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:418:55:
418 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:420:56:
420 | OPTIONAL :: e1b, e2a
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:422:58:
422 | INTENT(IN), OPTIONAL :: de1b, de2a
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:424:41:
424 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:427:48:
427 | INTEGER :: i, j
| 1
Error: Symbol ‘i’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:429:65:
429 | lgrad, check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:430:52:
430 | REAL(dp) :: delta
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:431:57:
431 | REAL(KIND=dp), DIMENSION(45) :: e1b2, e2a2
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:432:59:
432 | REAL(KIND=dp), DIMENSION(3, 45) :: de1b2, de2a2
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:434:23:
434 | l_e1b = PRESENT(e1b)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:435:23:
435 | l_e2a = PRESENT(e2a)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:436:25:
436 | l_de1b = PRESENT(de1b)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:437:25:
437 | l_de2a = PRESENT(de2a)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:438:29:
438 | lgrad = l_de1b .OR. l_de2a
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:439:20:
439 | delta = 1.0E-5_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:441:35:
441 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:442:90:
442 | CALL rotnuc_num(sepi, sepj, rijv, e1b2, e2a2, itype,
se_int_control, se_taper=se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:443:18:
443 | IF (l_e1b) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:444:18:
444 | DO j = 1, 45
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:445:68:
445 | IF (.NOT. check_value(e1b2(j), e1b(j), delta, 0.1_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:446:61:
446 | WRITE (*, *) "ERROR for E1B value E1B(j), j::", j
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:447:57:
447 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:448:12:
448 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:449:9:
449 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:450:6:
450 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:451:18:
451 | IF (l_e2a) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:452:18:
452 | DO J = 1, 45
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:453:68:
453 | IF (.NOT. check_value(e2a2(j), e2a(j), delta, 0.1_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:454:61:
454 | WRITE (*, *) "ERROR for E2A value E2A(j), j::", j
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:455:57:
455 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:456:12:
456 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:457:9:
457 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:458:6:
458 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:461:18:
461 | IF (lgrad) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:463:72:
463 | se_int_control=se_int_control,
se_taper=se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:464:22:
464 | IF (l_de1b) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:465:20:
465 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:466:24:
466 | DO j = 1, 45
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:468:45:
468 | IF (ABS(e1b2(j)) > delta) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:469:85:
469 | IF (.NOT. check_value(de1b2(i, j), de1b(i, j),
delta, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:470:88:
470 | WRITE (*, *) "ERROR for derivative of E1B.
DE1B(i,j), i,j::", i, j
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:471:66:
471 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:472:21:
472 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:473:18:
473 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:474:15:
474 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:475:12:
475 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:476:9:
476 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:477:22:
477 | IF (l_de2a) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:478:20:
478 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:479:24:
479 | DO j = 1, 45
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:481:45:
481 | IF (ABS(e2a2(j)) > delta) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:482:85:
482 | IF (.NOT. check_value(de2a2(i, j), de2a(i, j),
delta, 0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:483:88:
483 | WRITE (*, *) "ERROR for derivative of E2A.
DE2A(i,j), i,j::", i, j
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:484:66:
484 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:485:21:
485 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:486:18:
486 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:487:15:
487 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:488:12:
488 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:489:9:
489 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:490:6:
490 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:491:3:
491 | END SUBROUTINE check_drotnuc_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:513:50:
513 | dcorecore_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:518:16:
518 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:519:51:
519 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:520:51:
520 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:521:52:
521 | INTEGER, INTENT(IN) :: itype
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:522:51:
522 | REAL(dp), INTENT(IN), OPTIONAL :: enuc
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:524:50:
524 | OPTIONAL :: denuc
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:525:61:
525 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:526:55:
526 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:528:41:
528 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:531:58:
531 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:532:48:
532 | INTEGER :: j
| 1
Error: Symbol ‘j’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:533:62:
533 | REAL(dp) :: enuc_num, delta
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:534:56:
534 | REAL(dp), DIMENSION(3) :: denuc_num
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:536:35:
536 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:537:20:
537 | delta = 1.0E-7_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:539:26:
539 | IF (PRESENT(enuc)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:540:84:
540 | CALL corecore_num(sepi, sepj, rijv, enuc_num, itype,
se_int_control, se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:541:66:
541 | IF (.NOT. check_value(enuc, enuc_num, delta, 0.001_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:542:96:
542 | WRITE (*, *) "ERROR for CORE-CORE energy value (numerical
different from analytical)!!"
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:543:54:
543 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:544:9:
544 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:545:6:
545 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:546:27:
546 | IF (PRESENT(denuc)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:547:93:
547 | CALL dcorecore_num(sepi, sepj, rijv, denuc_num, itype, delta,
se_int_control, se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:548:17:
548 | DO j = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:549:77:
549 | IF (.NOT. check_value(denuc(j), denuc_num(j), delta,
0.001_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:550:126:
550 | WRITE (*, *) "ERROR for CORE-CORE energy derivative
value (numerical different from analytical). DENUC(j), j::", j
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:551:57:
551 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:552:12:
552 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:553:9:
553 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:554:6:
554 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:555:3:
555 | END SUBROUTINE check_dcorecore_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:156:7:
156 | USE semi_empirical_int_num, ONLY: terep_num
| 1
......
576 | USE semi_empirical_int_num, ONLY: terep_num
| 2
Error: Symbol ‘terep_num’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:581:16:
581 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:582:51:
582 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:583:48:
583 | REAL(dp), INTENT(IN) :: r
| 1
Error: Symbol ‘r’ at (1) already has basic type of REAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:584:54:
584 | REAL(dp), DIMENSION(491), INTENT(IN) :: ri, dri
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:585:61:
585 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:586:52:
586 | LOGICAL, INTENT(IN) :: lgrad
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:587:55:
587 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:589:41:
589 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:592:58:
592 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:593:48:
593 | INTEGER :: j, i
| 1
Error: Symbol ‘j’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:594:60:
594 | REAL(dp) :: delta, od, rn
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:595:65:
595 | REAL(dp), DIMENSION(491) :: nri, ri0, rim, rip
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:597:20:
597 | delta = 1.0E-8_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:598:20:
598 | od = 0.5_dp/delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:599:9:
599 | rn = r
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:600:64:
600 | CALL terep_num(sepi, sepj, rn, ri0, se_taper, se_int_control)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:601:18:
601 | IF (lgrad) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:602:20:
602 | rn = r + delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:603:67:
603 | CALL terep_num(sepi, sepj, rn, rip, se_taper, se_int_control)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:604:20:
604 | rn = r - delta
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:605:67:
605 | CALL terep_num(sepi, sepj, rn, rim, se_taper, se_int_control)
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:606:26:
606 | nri = od*(rip - rim)
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:607:6:
607 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:609:35:
609 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:610:16:
610 | DO j = 1, 491
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:611:53:
611 | IF (ABS(ri(j) - ri0(j)) > EPSILON(0.0_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:612:75:
612 | WRITE (*, *) "Error in value of the integral RI", j,
ri(j), ri0(j)
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:613:54:
613 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:614:9:
614 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:615:21:
615 | IF (lgrad) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:616:76:
616 | IF (.NOT. check_value(dri(j), nri(j), delta*100.0_dp,
0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:617:77:
617 | WRITE (*, *) "ERROR for derivative of RI integral,
RI(j), j::", j
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:618:72:
618 | WRITE (*, *) "FULL SET OF INTEGRALS: INDX ANAL NUM
DIFF"
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:619:25:
619 | DO i = 1, 491
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:620:74:
620 | WRITE (*, '(I5,3F15.9)') i, dri(i), nri(i), nri(i) -
dri(i)
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:621:15:
621 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:622:57:
622 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:623:12:
623 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:624:9:
624 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:625:6:
625 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:626:3:
626 | END SUBROUTINE check_dterep_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:28:7:
28 | USE kinds, ONLY: dp
| 1
Error: Symbol ‘dp’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:647:48:
647 | drotint_num
| 1
Error: Unexpected USE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:44:7:
44 | USE semi_empirical_types, ONLY: rotmat_create,&
| 1
Error: Symbol ‘semi_empirical_type’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/./base/base_uses.f90:4:6-50:
4 | USE base_hooks, ONLY: cp__a,&
| 1
Error: Symbol ‘cp__a’ at (1) conflicts with the symbol at (2)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:652:16:
652 | IMPLICIT NONE
| 1
Error: Duplicate IMPLICIT NONE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:653:51:
653 | TYPE(semi_empirical_type), POINTER :: sepi, sepj
| 1
Error: Symbol ‘sepi’ at (1) already has basic type of DERIVED
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:654:51:
654 | REAL(dp), DIMENSION(3), INTENT(IN) :: rijv
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:656:49:
656 | OPTIONAL :: w
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:658:50:
658 | INTENT(IN), OPTIONAL :: dw
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:659:61:
659 | TYPE(se_int_control_type), INTENT(IN) :: se_int_control
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:660:55:
660 | TYPE(se_taper_type), POINTER :: se_taper
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:662:41:
662 | CHARACTER(len=*), PARAMETER :: moduleN =
'semi_empirical_int_debug', &
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:665:49:
665 | REAL(dp), DIMENSION(2025) :: w2
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:666:50:
666 | REAL(dp), DIMENSION(3, 2025) :: dw2
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:667:58:
667 | LOGICAL :: check_value
| 1
Error: Symbol ‘check_value’ at (1) already has basic type of LOGICAL
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:668:48:
668 | INTEGER :: j, i
| 1
Error: Symbol ‘j’ at (1) already has basic type of INTEGER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:669:52:
669 | REAL(KIND=dp) :: delta
| 1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:671:20:
671 | delta = 1.0E-6_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:672:35:
672 | WRITE (*, *) "DEBUG::"//routineP
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:673:23:
673 | IF (PRESENT(w)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:674:17:
674 | w2 = 0.0_dp
| 1
Error: Unexpected assignment statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:675:78:
675 | CALL rotint_num(sepi, sepj, rijv, w2, se_int_control,
se_taper=se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:676:20:
676 | DO j = 1, 2025
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:677:64:
677 | IF (.NOT. check_value(w(j), w2(j), delta, 0.1_dp)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:678:64:
678 | WRITE (*, *) "ERROR for integral value W(j), j::", j
| 1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:679:57:
679 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:680:12:
680 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:681:9:
681 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:682:6:
682 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:683:24:
683 | IF (PRESENT(dw)) THEN
| 1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:688:108:
688 | CALL drotint_num(sepi, sepj, rijv, dw2, delta=delta,
se_int_control=se_int_control, se_taper=se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:689:93:
689 | CALL rotint_num(sepi, sepj, rijv, w2,
se_int_control=se_int_control, se_taper=se_taper)
|
1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:690:17:
690 | DO i = 1, 3
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:691:23:
691 | DO j = 1, 2025
| 1
Error: Unexpected DO statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:692:76:
692 | IF ((ABS(w2(j)) > delta) .AND. (ABS(dw2(i, j)) >
delta*10)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:693:78:
693 | IF (.NOT. check_value(dw(i, j), dw2(i, j), delta,
0.1_dp)) THEN
|
1
Error: Unexpected block IF statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:694:101:
694 | WRITE (*, *) "ERROR for derivative of the
integral value W(j). DW(i,j) i,j::", i, j
|
1
Error: Unexpected WRITE statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:695:63:
695 | CPABORT("")
| 1
Error: Unexpected CALL statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:696:18:
696 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:697:15:
697 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:698:12:
698 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:699:9:
699 | END DO
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:700:6:
700 | END IF
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:701:3:
701 | END SUBROUTINE check_rotint_ana
| 1
Error: Expecting END MODULE statement at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:61:50:
61 | CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN =
'semi_empirical_int_ana'
| 1
Error: Symbol ‘modulen’ at (1) already has basic type of CHARACTER
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:62:70:
62 | LOGICAL, PARAMETER, PRIVATE :: debug_this_module =
.FALSE.
|
1
Error: Unexpected data declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:63:66:
63 | PUBLIC :: rotnuc_ana, rotint_ana, corecore_ana, corecore_el_ana
| 1
Error: Unexpected attribute declaration statement in MODULE at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:33:56:
33 | LOGICAL, INTENT(IN) :: do_invert
| 1
Error: Symbol at (1) is not a DUMMY variable
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_debug.F:31:51:
31 | REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rjiv
| 1
Error: Symbol at (1) is not a DUMMY variable
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1628:27:
1628 | IF (debug_this_module) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1383:33:
1383 | IF (debug_this_module) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1034:27:
1034 | IF (debug_this_module .AND. lgrad) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:930:27:
930 | IF (debug_this_module .AND. lgrad) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:626:30:
626 | IF (debug_this_module) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:320:30:
320 | IF (debug_this_module) THEN
| 1
Error: Symbol ‘debug_this_module’ at (1) has no IMPLICIT type
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1629:85:
1629 | CALL check_dterep_ana(sepi, sepj, rij, rep, rep_d,
se_int_control, se_taper=se_taper, &
|
1
Error: Keyword argument requires explicit interface for procedure
‘check_dterep_ana’ at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1385:73:
1385 | CALL check_rotint_ana(sepi, sepj, rijv, w,
se_int_control=se_int_control, se_taper=se_taper)
|
1
Error: Keyword argument requires explicit interface for procedure
‘check_rotint_ana’ at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1532:58:
1532 | CALL check_rotint_ana(sepi, sepj, rijv, dw=dw,
se_int_control=se_int_control, se_taper=se_taper)
| 1
Error: Keyword argument requires explicit interface for procedure
‘check_rotint_ana’ at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:1035:93:
1035 | CALL check_dcore_nucint_ana(sepi, sepj, rij, dcore, itype,
se_int_control, se_taper=se_taper)
|
1
Error: Keyword argument requires explicit interface for procedure
‘check_dcore_nucint_ana’ at (1)
/home/sgroi/apps/cp2k-8.1/src/semi_empirical_int_ana.F:931:93:
931 | CALL check_dssss_nucint_ana(sepi, sepj, rij, dssss, itype,
se_int_control, se_taper=se_taper)
|
1
Error: Keyword argument requires explicit interface for procedure
‘check_dssss_nucint_ana’ at (1)
make[3]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:505:
semi_empirical_int_ana.o] Error 1
make[3]: *** Waiting for unfinished jobs....
make[2]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:144: all] Error 2
make[1]: *** [/home/sgroi/apps/cp2k-8.1/Makefile:126: exe] Error 2
make: *** [Makefile:121: all] Error 2
Il giorno mercoledì 13 gennaio 2021 alle 15:24:59 UTC+1
tiz... at chem.uzh.ch ha scritto:
> Hi Mauro,
>
> I don't see the error just yet, but maybe a
>
> make ARCH=... VERSION=... realclean
>
> (with the ARCH and VERSION you've been using before) to start from
> scratch might help.
>
> Some other remarks wrt your arch file:
>
> * you are specifying FFTW in includes, yet you don't have `-D__FFTW3`.
> * `-fexceptions` should not be necessary (could be a Cygwin thing, though)
> * you are building with MPI, yet `-D__parallel` and `-D__SCALAPACK` and
> are missing
> * the required flags to pass to Fortran are:
> -fbacktrace -ffree-form -fimplicit-none -std=f2008
>
> Maybe use the arch file below as a starting point (untested, though) and
> install ScaLAPACK if not yet done.
>
> Best,
> Tiziano
>
> CC = mpicc
>
> FC = mpifort
>
> LD = mpifort
>
> AR = ar -r
>
>
>
> FFTW_INC = /usr/include
>
> FFTW_LIB = /usr/lib
>
>
>
> SPGLIB_INC = /usr/local/include
>
> SPGLIB_LIB = /usr/local/lib
>
>
>
> LIBXC_LIB = /home/sgroi/apps/libxc/lib
>
> LIBXC_INC = /home/sgroi/apps/libxc/include
>
>
>
> LIBINT_LIB = /usr/local/lib
>
> LIBINT_INC = /usr/local/include
>
>
>
> DFLAGS = -D__FFTW3 -D__SPGLIB -D__LIBXC -D__LIBINT
> -D__parallel -D__SCALAPACK
>
> CFLAGS = -fno-omit-frame-pointer -g -funroll-loops -fopenmp -std=c11
> -O3 $(DFLAGS)
>
> FCFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 -g -O3
> -funroll-loops -fopenmp $(DFLAGS)
> FCFLAGS += -I$(FFTW_INC) -I$(SPGLIB_INC) -I$(LIBXC_INC) -I$(LIBINT_INC)
>
>
>
> LDFLAGS = $(FCFLAGS)
>
>
> LIBS += $(LIBXC_LIB)/libxcf03.a
>
> LIBS += $(LIBXC_LIB)/libxc.a
>
> LIBS += -L$(FFTW_LIB) -lfftw3_mpi -lfftw3 -lfftw3_omp
> LIBS += -L$(SPGLIB_LIB) -lsymspg
>
> LIBS += $(LIBINT_LIB)/libint2.a
>
> LIBS += -lscalapack -llapack -lblas
> LIBS += -ldl -lpthread -lmpi -lstdc++
>
>
> On 1/13/21 2:40 PM, Mauro Sgroi wrote:
> > Dear Tiziano,
> > thanks a lot.
> > I'm actually using version 4.3.4 and libint-cp2k (version 2.6).
> > I removed the not-necessary flags and linked to the correct libxc.
> > But now I get many other errors that I'm attaching in the log file.
> > Thanks a lot and best regards,
> > Mauro.
> >
> > Il giorno mercoledì 13 gennaio 2021 alle 13:04:18 UTC+1
> > tiz... at chem.uzh.ch ha scritto:
> >
> > Hi Mauro,
> >
> > CP2K-8.1 only builds with libxc-4.3.x, we are testing against
> > libxc-4.3.4. If you've installed libxc-5 before please make sure that
> > the currently referenced path actually contains libxc-4.3.4.
> >
> > For libint, please note that CP2K needs a custom configuration of it,
> > rather than a standard libint. To get a preconfigured libint for this
> > purpose, please use libint-v2.6.0-cp2k-lmax-5.tgz from here:
> > https://github.com/cp2k/libint-cp2k/releases
> > <https://github.com/cp2k/libint-cp2k/releases>
> >
> > 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
> >
> >
> > >
> > <
> https://groups.google.com/d/msgid/cp2k/e238f174-6fcb-4e2f-a29a-3ad33a71c9fen%40googlegroups.com?utm_medium=email&utm_source=footer
> > <
> 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>
> > tiz... at 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 cp... at googlegroups.com
> > <mailto:cp... at 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?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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210113/7385fa9b/attachment.htm>
More information about the CP2K-user
mailing list