error=1
fi
- if [ `echo "a=$max-293;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-268;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
echo 'ERROR wrong T max of Cv(T) by more than 10 K'
error=1
fi
- if [ `echo "a=$rms-9.3;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-2.2;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
echo 'ERROR wrong average rms for T<280 by more than 0.2'
error=1
fi
write (structure(9:),'(bz,i6.6)') i
call TMscore_sub(rmsdev,gdt_ts_tb(i),
& gdt_ha_tb(i),tmscore_tb(i),Structure,.false.)
+#define DEBUG
#ifdef DEBUG
write (iout,*) rmsdev,gdt_ts_tb(i),gdt_ha_tb(i),
& tmscore_tb(i)
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.eq.3) then
- phii=0.0d0
- ityp1=nthetyp+1
- do k=1,nsingle
- cosph1(k)=0.0d0
- sinph1(k)=0.0d0
- enddo
- else
+cu if (i.eq.3) then
+cu phii=0.0d0
+cu ityp1=nthetyp+1
+cu do k=1,nsingle
+cu cosph1(k)=0.0d0
+cu sinph1(k)=0.0d0
+cu enddo
+cu else
if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
sinph1(k)=0.0d0
enddo
endif
- endif
+cu endif
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)