Wilson-Amos-Handy method for calculation of NMR shifts
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Bert Quote:Ohlincha Nov 21st 9:58 pm giaofock.F:371:0: warning: ‘ntot’ may be used uninitialized in this function [-Wmaybe-uninitialized] giaofock.F:508:0: warning: ‘factor_cam’ may be used uninitialized in this function [-Wmaybe-uninitialized] ../nwdft/include/cdft.fh:82.29: Included at hnd_giaox.F:17: & nrinc, nrmax, geom, ncenters, nbf, nradpts, nang_leb_pts, 1 Error: COMMON attribute conflicts with DUMMY attribute in 'geom' at (1) hnd_giaox.F:20.18: integer geom ! [input] geometry handle 1 Error: Symbol 'geom' at (1) already has basic type of INTEGER hnd_giaox.F:22.56: integer nclosed(2), nopen(2), nvirt(2), ndens, nbf, nmo 1 Error: Symbol 'nbf' at (1) already has basic type of INTEGER hnd_giaox.F:45.23: logical oskel, status, debug 1 Error: Symbol 'oskel' at (1) already has basic type of LOGICAL hnd_giaox.F:81.13: xfac(1) = 0.0d0 1 Error: 'xfac' at (1) is not a variable hnd_giaox.F:874.13: xfac(1) = kfac_org 1 Error: 'xfac' at (1) is not a variable hnd_giaox.F:66.11: debug = .false. .and. (ga_nodeid().eq.0) ! special debugging 1 Error: Symbol debug at (1) has no IMPLICIT type hnd_giaox.F:144.56: call hnd_prp_get_dens(rtdb,geom,basis,g_dens,ndens,scftyp, 1 Error: Symbol ndens at (1) has no IMPLICIT type hnd_giaox.F:140.46: & dbl_mb(k_eval),nmo) 1 Error: Symbol nmo at (1) has no IMPLICIT type hnd_giaox.F:138.61: call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, 1 Error: Symbol nopen at (1) has no IMPLICIT type hnd_giaox.F:101.12: status = rtdb_parallel(.true.) 1 Error: Symbol status at (1) has no IMPLICIT type hnd_giaox.F:138.55: call hnd_prp_vec_read(rtdb,geom,basis,nbf,nclosed,nopen, 1 Error: Symbol nclosed at (1) has no IMPLICIT type hnd_giaox.F:161.15: ahi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:170.47: if(.not.ga_create(MT_DBL,nclosed(1)*nvirt(1),3,RHS,-1,-1,g_rhs)) 1 Error: Function nvirt at (1) has no IMPLICIT type hnd_giaox.F:180.31: bhi(1) = nclosed(1)*nvirt(1) 1 Error: Function nvirt at (1) has no IMPLICIT type hnd_giaox.F:202.15: alo(1) = nclosed(1)+1 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:206.18: do iocc = 1, nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:220.15: ahi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:230.15: ahi(1) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:264.15: dhi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:278.18: ahi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:283.18: ahi(1) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:284.18: bhi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:328.15: ahi(2) = nclosed(1) 1 Error: Function nclosed at (1) has no IMPLICIT type hnd_giaox.F:340.15: clo(2) = nclosed(1)+1 1 Error: Function nclosed at (1) has no IMPLICIT type Fatal Error: Error count reached limit of 25. Im building the development version from October using the following script on debian (gcc 4.7): export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=`pwd` export NWCHEM_TARGET=LINUX64 export NWCHEM_MODULES="all" export BLASOPT="-L/opt/openblas/lib -lopenblas" export USE_MPI=y export USE_MPIF=y export USE_MPIF4=y export MPI_LOC=/usr/lib/openmpi/lib export MPI_INCLUDE=/usr/lib/openmpi/include export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib:/opt/openblas/lib export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread" cd $NWCHEM_TOP/src export FC=gfortran make clean make nwchem_config make FC=gfortran 1> make.log 2>make.err cd ../contrib ./getmem.nwchem It builds the unmodified code without any issues. (The "URL cannot be found" is apparently also triggered by too many apostrofes in a code bracket environment)
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