SUBROUTINE CALPAR IMPLICIT DOUBLE PRECISION (A-H,O-Z) COMMON /ONELEC/ USS(107),UPP(107),UDD(107) 1 /ATOMIC/ EISOL(107),EHEAT(107) 2 /ALPHA / ALP(107) 3 /EXPONT/ ZS(107),ZP(107),ZD(107) 4 /GAUSS / FN1(107),FN2(107) 5 /BETAS / BETAS(107),BETAP(107),BETAD(107) 6 /TWOELE/ GSS(107),GSP(107),GPP(107),GP2(107),HSP(107), 7 GSD(107),GPD(107),GDD(107) 8 /IDEAS / GUESS1(107,10), GUESS2(107,10), GUESS3(107,10) COMMON /MNDO/ USSM(107), UPPM(107), UDDM(107), ZSM(107),ZPM(107), 1ZDM(107), BETASM(107), BETAPM(107), BETADM(107), ALPM(107), 2EISOLM(107), DDM(107), QQM(107), AMM(107), ADM(107), AQM(107) 3,GSSM(107),GSPM(107),GPPM(107),GP2M(107),HSPM(107), POLVOM(107) COMMON /KEYWRD/ KEYWRD COMMON/MULTIP/ DD(107),QQ(107),AM(107),AD(107),AQ(107) DIMENSION NSPQN(107) CHARACTER KEYWRD*241 DIMENSION USSC(107), UPPC(107), GSSC(107), GSPC(107), HSPC(107), 1GP2C(107), GPPC(107), UDDC(107), GSDC(107), GDDC(107) SAVE NSPQN, USSC, UPPC, UDDC, GSSC, GSPC, HSPC, GP2C, GSDC, GDDC DATA NSPQN/2*1,8*2,8*3,18*4,18*5,32*6,21*0/ C C THE CONTINUATION LINES INDICATE THE PRINCIPAL QUANTUM NUMBER. C DATA USSC/ 11.D0, 0.D0, 21.D0, 6*2.D0,0.D0, 31.D0, 6*2.D0,0.D0, 41.D0,4*2.D0,1.D0,4*2.D0,1.D0, 6*2.D0,0.D0, 51.D0,3*2.D0,2*1.D0,2.D0,2*1.D0,0.D0,1.D0, 6*2.D0,0.D0, 61.D0,22*2.D0,1.D0,1.D0, 6*2.D0,0.D0, 721*0.D0/ DATA UPPC/ 1 2*0.D0, 2 2*0.D0,1.D0,2.D0,3.D0,4.D0,5.D0,6.D0, 3 2*0.D0,1.D0,2.D0,3.D0,4.D0,5.D0,6.D0, 412*0.D0,1.D0,2.D0,3.D0,4.D0,5.D0,6.D0, 512*0.D0,1.D0,2.D0,3.D0,4.D0,5.D0,6.D0, 626*0.D0,1.D0,2.D0,3.D0,4.D0,5.D0,6.D0, 721*0.D0/ DATA UDDC/18*0.D0, 1 2*0.D0,1.D0,2.D0,3.D0,5.D0,5.D0,6.D0,7.D0,8.D0,1.D1,1.D1,6*0.D0, 2 2*0.D0,1.D0,2.D0,4.D0,5.D0,5.D0,7.D0,8.D0,1.D1,1.D1,1.D1,6*0.D0, 3 2*0.D0,1.D0,6*0.D0,1.D0,6*0.D0,1.D0,2.D0,3.D0,4.D0, 4 5.D0,6.D0,7.D0,9.D0,1.D1,1.D1,6*0.D0, 5 21*0.D0/ DATA GSSC/2*0.D0, 1 0.D0,6*1.D0,0.D0, 2 0.D0,6*1.D0,0.D0, 3 0.D0,4*1.D0,0.D0,4*1.D0,0.D0,6*1.D0,0.D0, 4 0.D0,3*1.D0,7*0.D0,6*1.D0,0.D0, 5 0.D0,22*1.D0,2*1.D0,6*1.D0,0.D0, 6 21*0.D0/ DATA GSPC/2*0.D0, 1 2*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,0.D0, 2 2*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,0.D0, 312*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,0.D0, 412*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,0.D0, 526*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,0.D0, 621*0.D0/ DATA HSPC/2*0.D0, 1 2*0.D0,-1.D0,-2.D0,-3.D0,-4.D0,-5.D0,0.D0, 2 2*0.D0,-1.D0,-2.D0,-3.D0,-4.D0,-5.D0,0.D0, 312*0.D0,-1.D0,-2.D0,-3.D0,-4.D0,-5.D0,0.D0, 412*0.D0,-1.D0,-2.D0,-3.D0,-4.D0,-5.D0,0.D0, 526*0.D0,-1.D0,-2.D0,-3.D0,-4.D0,-5.D0,0.D0, 621*0.D0/ DATA GP2C/2*0.D0, 1 3*0.D0,1.5D0,4.5D0,6.5D0,10.D0,0.D0, 2 3*0.D0,1.5D0,4.5D0,6.5D0,10.D0,0.D0, 313*0.D0,1.5D0,4.5D0,6.5D0,10.D0,0.D0, 413*0.D0,1.5D0,4.5D0,6.5D0,10.D0,0.D0, 527*0.D0,1.5D0,4.5D0,6.5D0,10.D0,0.D0, 621*0.D0/ DATA GPPC/2*0.D0, 1 3*0.D0,-0.5D0,-1.5D0,-0.5D0,2*0.D0, 2 3*0.D0,-0.5D0,-1.5D0,-0.5D0,2*0.D0, 313*0.D0,-0.5D0,-1.5D0,-0.5D0,2*0.D0, 413*0.D0,-0.5D0,-1.5D0,-0.5D0,2*0.D0, 527*0.D0,-0.5D0,-1.5D0,-0.5D0,2*0.D0, 621*0.D0/ 7GSDC/18*0.D0, 8 2*0.D0,2.D0,4.D0,6.D0,5.D0,10.D0,12.D0,14.D0,16.D0,10.D0,7*0.D0, 9 2*0.D0,2.D0,4.D0,4.D0,5.D0,6.D0,7.D0,8.D0,0.D0,1.D1,7*0.D0, 1 2*0.D0,2.D0,6*0.D0,2.D0,6*0.D0,2.D0,4.D0,6.D0,8.D0,10.D0,12.D0, 2 14.D0,9.D0,10.D0,7*0.D0, 321*0.D0/ DATA GDDC/18*0.D0, 1 3*0.D0,1.D0,3.D0,10.D0,10.D0,15.D0,21.D0,28.D0,8*0.D0, 2 3*0.D0,1.D0,6.D0,10.D0,15.D0,21.D0,28.D0,45.D0,8*0.D0, 317*0.D0,1.D0,3.D0, 6.D0,10.D0,15.D0,21.D0,36.D0,8*0.D0, 421*0.D0/ C The DATA block shown above is derived from the ground-state atomic C configuration of the elements. In checking it, pay careful attention C to the actual ground-state configuration. Note also that there are no C configurations which have both p and d electrons in the valence shell C C SET SCALING PARAMETER. P=2.D0 P2=P*P P4=P**4 DO 30 I=2,98 IF(ZP(I).LT.1.D-4.AND.ZS(I).LT.1.D-4)GOTO 30 ********************************************************************** * * CONSTRAINTS ON THE POSSIBLE VALUES OF PARAMETERS * ********************************************************************** IF(ZP(I).LT.0.3D0) ZP(I)=0.3D0 C PUT IN ANY CONSTRAINTS AT THIS POINT ********************************************************************** HPP=0.5D0*(GPP(I)-GP2(I)) HPP=MAX(0.1D0,HPP) HSP(I)=MAX(1.D-7,HSP(I)) EISOL(I)=USS(I)*USSC(I)+UPP(I)*UPPC(I)+UDD(I)*UDDC(I)+ 1 GSS(I)*GSSC(I)+GPP(I)*GPPC(I)+GSP(I)*GSPC(I)+ 2 GP2(I)*GP2C(I)+HSP(I)*HSPC(I)+GSD(I)*GSDC(I)+ 3 GDD(I)*GDDC(I) QN=NSPQN(I) DD(I)=(2.D0*QN+1)*(4.D0*ZS(I)*ZP(I))**(QN+0.5D0)/(ZS(I)+ZP(I)) 1**(2.D0*QN+2)/SQRT(3.D0) DDM(I)=DD(I) QQ(I)=SQRT((4.D0*QN*QN+6.D0*QN+2.D0)/20.D0)/ZP(I) QQM(I)=QQ(I) C CALCULATE ADDITIVE TERMS, IN ATOMIC UNITS. JMAX=5 GDD1= (P2*HSP(I)/(27.21* 4.*DD(I)**2))**(1./3.) GQQ= (P4*HPP/(27.21*48.*QQ(I)**4))**0.2 D1=GDD1 D2=GDD1+0.04 Q1=GQQ Q2=GQQ+0.04 DO 10 J=1,JMAX DF=D2-D1 HSP1= 2.*D1 - 2./SQRT(4.*DD(I)**2+1./D1**2) HSP2= 2.*D2 - 2./SQRT(4.*DD(I)**2+1./D2**2) HSP1= HSP1/P2 HSP2= HSP2/P2 D3= D1 + DF*(HSP(I)/27.21-HSP1)/(HSP2-HSP1) D1= D2 D2= D3 10 CONTINUE DO 20 J=1,JMAX QF=Q2-Q1 HPP1= 4.*Q1 - 8./SQRT(4.*QQ(I)**2+1./Q1**2) 1 + 4./SQRT(8.*QQ(I)**2+1./Q1**2) HPP2= 4.*Q2 - 8./SQRT(4.*QQ(I)**2+1./Q2**2) 1 + 4./SQRT(8.*QQ(I)**2+1./Q2**2) HPP1= HPP1/P4 HPP2= HPP2/P4 Q3= Q1 + QF*(HPP/27.21-HPP1)/(HPP2-HPP1) Q1= Q2 Q2= Q3 20 CONTINUE AM(I)= GSS(I)/27.21 AD(I)= D2 AQ(I)= Q2 AMM(I)=AM(I) ADM(I)=AD(I) AQM(I)=AQ(I) 30 CONTINUE EISOL(1)=USS(1) AM(1)=GSS(1)/27.21D0 AD(1)=AM(1) AQ(1)=AM(1) AMM(1)=AM(1) ADM(1)=AD(1) AQM(1)=AQ(1) C C DEBUG PRINTING. C THIS IS FORMATTED FOR DIRECT INSERTION INTO 'PARAM' C IF(INDEX(KEYWRD,'DEP').EQ.0) RETURN WRITE(6,50) DO 60 I=1,107 IF(ZS(I).EQ.0) GOTO 60 WRITE(6,'(''C'',20X,''DATA FOR ELEMENT'',I3)')I WRITE(6,'(6X,''DATA USSPM3('',I3,'')/'',F16.7,''D0/'')') 1 I,USS(I) IF(UPP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA UPPPM3('',I3,'')/'',F16.7,''D0/'')')I,UPP(I) IF(UDD(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA UDDPM3('',I3,'')/'',F16.7,''D0/'')')I,UDD(I) IF(BETAS(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA BETASP('',I3,'')/'',F16.7,''D0/'')') 2I,BETAS(I) IF(BETAP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA BETAPP('',I3,'')/'',F16.7,''D0/'')') 2I,BETAP(I) IF(BETAD(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA BETADP('',I3,'')/'',F16.7,''D0/'')') 2I,BETAD(I) WRITE(6,'(6X,''DATA ZSPM3 ('',I3,'')/'',F16.7,''D0/'')') 1I,ZS(I) IF(ZP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA ZPPM3 ('',I3,'')/'',F16.7,''D0/'')')I,ZP(I) IF(ZD(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA ZDPM3 ('',I3,'')/'',F16.7,''D0/'')')I,ZD(I) WRITE(6,'(6X,''DATA ALPPM3('',I3,'')/'',F16.7,''D0/'')') 1I,ALP(I) WRITE(6,'(6X,''DATA EISOLP('',I3,'')/'',F16.7,''D0/'')') 1I,EISOL(I) IF(GSS(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA GSSPM3('',I3,'')/'',F16.7,''D0/'')') 2I,GSS(I) IF(GSP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA GSPPM3('',I3,'')/'',F16.7,''D0/'')') 2I,GSP(I) IF(GPP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA GPPPM3('',I3,'')/'',F16.7,''D0/'')') 2I,GPP(I) IF(GP2(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA GP2PM3('',I3,'')/'',F16.7,''D0/'')') 2I,GP2(I) IF(HSP(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA HSPPM3('',I3,'')/'',F16.7,''D0/'')') 2I,HSP(I) IF(DD(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA DDPM3 ('',I3,'')/'',F16.7,''D0/'')')I,DD(I) IF(QQ(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA QQPM3 ('',I3,'')/'',F16.7,''D0/'')')I,QQ(I) WRITE(6,'(6X,''DATA AMPM3 ('',I3,'')/'',F16.7,''D0/'')') 1I,AM(I) IF(AD(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA ADPM3 ('',I3,'')/'',F16.7,''D0/'')')I,AD(I) IF(AQ(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA AQPM3 ('',I3,'')/'',F16.7,''D0/'')')I,AQ(I) IF(FN1(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA FN1PM3('',I3,'')/'',F16.7,''D0/'')')I,FN1(I) IF(FN2(I) .NE. 0.D0) 1WRITE(6,'(6X,''DATA FN2PM3('',I3,'')/'',F16.7,''D0/'')')I,FN2(I) DO 40 J=1,10 IF(GUESS1(I,J) .EQ.0.D0) GOTO 40 WRITE(6,'(6X,''DATA GUESP1('',I3,'','',I1,'')/'', 1F16.7,''D0/'')')I,J,GUESS1(I,J) WRITE(6,'(6X,''DATA GUESP2('',I3,'','',I1,'')/'', 1F16.7,''D0/'')')I,J,GUESS2(I,J) WRITE(6,'(6X,''DATA GUESP3('',I3,'','',I1,'')/'', 1F16.7,''D0/'')')I,J,GUESS3(I,J) 40 CONTINUE 50 FORMAT(1H ,1X,'OUTPUT INCLUDES DEBUG INFORMATION',//) 60 CONTINUE RETURN END