C^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ SUBROUTINE INPUT1(ALFA) C^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ IMPLICIT REAL(A-H,O-Y) IMPLICIT COMPLEX(Z) INCLUDE 'PACVPP' C'''''READING THE DATA (UNIT=1)'''''''''''''''''''''''''''''''''' REWIND 1 READ(1,*) ITEMAX,PPMIX,CONV,GMAX,ICONT WRITE(6,99) ITEMAX,PPMIX,CONV,GMAX,ICONT 99 FORMAT(' ',I6,F8.4,D12.4,F8.4,I4) DO 100 I=1,3 READ(1,*) ALTV(1,I),ALTV(2,I),ALTV(3,I) WRITE(6,200) ALTV(1,I),ALTV(2,I),ALTV(3,I) 100 CONTINUE 200 FORMAT(3(F20.10)) READ(1,*) KCOTYP WRITE(6,*)KCOTYP,' COORDINATES 0:NORMALIZED 1:CARTESIAN ' IF (KCOTYP.EQ.0) THEN DO 300 IA=1,KATM READ(1,*) PPOS(IA),QPOS(IA),RPOS(IA) WRITE(6,200) PPOS(IA),QPOS(IA),RPOS(IA) 300 CONTINUE DO 400 IA=1,KATM CATX(IA)=PPOS(IA)*ALTV(1,1)+QPOS(IA)*ALTV(1,2) & +RPOS(IA)*ALTV(1,3) CATY(IA)=PPOS(IA)*ALTV(2,1)+QPOS(IA)*ALTV(2,2) & +RPOS(IA)*ALTV(2,3) CATZ(IA)=PPOS(IA)*ALTV(3,1)+QPOS(IA)*ALTV(3,2) & +RPOS(IA)*ALTV(3,3) 400 CONTINUE ELSE IF(KCOTYP.EQ.1) THEN DO 500 IA=1,KATM READ(1,*) CATX(IA),CATY(IA),CATZ(IA) WRITE(6,200) CATX(IA),CATY(IA),CATZ(IA) 500 CONTINUE ELSE WRITE(6,*) ' KCOTYP = ',KCOTYP STOP END IF NNATM=0 DO 600 IT=1,KTYP READ(1,*) IATOM(IT),NLSPD(IT) WRITE(6,*) 'IATOM,NLSPD=',IATOM(IT),NLSPD(IT) READ(1,*) AICH,ALFA WRITE(6,700) IT,AICH,ALFA READ(1,*) ACHG(IT),AC(IT,1),AC(IT,2),BC(IT,1),BC(IT,2) WRITE(6,701) ACHG(IT),AC(IT,1),AC(IT,2),BC(IT,1),BC(IT,2) DO 800 IA=NNATM+1,NNATM+IATOM(IT) AICHG(IA) = AICH KFTYPE(IA) = IT 800 CONTINUE NNATM=NNATM+IATOM(IT) 600 CONTINUE 700 FORMAT(' ','TYPE=',I3,' CHARGE=',F8.4,'GAUSS COEFF.=',F8.4) 701 FORMAT(' ','AC,BC=',5F12.6) IF (NNATM.NE.KATM) THEN WRITE(6,*) ' NNATM= ',NNATM STOP END IF KV3 = KNV3 C''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''''' PINIT=PPMIX DO 1 I=1,ITEMAX PMIX(I)=PPMIX 1 CONTINUE DO 2 K=1,KV3 DO 3 I=1,KEG OCCUP(I,K)=1.0D0 3 CONTINUE 2 CONTINUE DO 4 I=1,KATM VEL(I,1) =0.0D0 VEL(I,2) =0.0D0 VEL(I,3) =0.0D0 4 CONTINUE RETURN END