C //////////////////////////////////////////////////////////// C // EWALD SUMMATION FOR TOTAL ENERGY , FORCE (VEC VERSION) // C // 7 OCTOBER, 1986 ---> 3/15,1990 // C //////////////////////////////////////////////////////////// SUBROUTINE EWVMD(ETOT2) IMPLICIT REAL(A-H,O-Y) IMPLICIT COMPLEX(Z) INCLUDE 'PACVPP' PARAMETER(KEWA=KATM*(KATM+1)/2) DIMENSION CR(KLM),CI(KLM) DIMENSION CRX(KLM),CRY(KLM),CRZ(KLM),CLX(KLM),CLY(KLM),CLZ(KLM) DIMENSION SSS(KLM),SSI(KLM) DIMENSION ITYP(KATM) DIMENSION FORC1(KATM,KATM,3) C CON=4.D0*PAI/UNIVOL CC=2.D0/SQRT(PAI) ETOT2=0.D0 IRL=KLX2*KLY2*KLZ2 IKM=KMX2*KMY2*KMZ2 MM=0 DO 2 II=1,KTYP I1=MM+1 I2=MM+IATOM(II) MM=I2 DO 1 JJ=I1,I2 C <------ ATTN]]] KFTYPE <------- ]]]]] ITYP(JJ)=II 1 CONTINUE 2 CONTINUE IF(MM.NE.KATM) & WRITE(6,*) '****WARNING "MM.NE.KATM" IN EWALD DO-LOOP 1****' C DO 110 J=1,KATM DO 111 I=1,KATM FORC1(I,J,1)=0.0D0 FORC1(I,J,2)=0.0D0 FORC1(I,J,3)=0.0D0 111 CONTINUE 110 CONTINUE C DO 100 I=1,KATM DO 101 J=I,KATM ITE=1 ALFF=ALF 77 CONTINUE AL1=SQRT(ALFF) AL2=0.25D0/ALFF SUM =0.0D0 SF1X =0.0D0 SF1Y =0.0D0 SF1Z =0.0D0 SF1XI=0.0D0 SF1YI=0.0D0 SF1ZI=0.0D0 C R1=CATX(I)-CATX(J) R2=CATY(I)-CATY(J) R3=CATZ(I)-CATZ(J) C /////////////////////////////////// C // STEP 1; REAL-SPACE SUMMATION // C /////////////////////////////////// DO 11 L=1,IRL SSS(L)=0.0D0 SSI(L)=0.0D0 CRX(L)=CX(L)+R1 CRY(L)=CY(L)+R2 CRZ(L)=CZ(L)+R3 CLX(L)=CX(L)-R1 CLY(L)=CY(L)-R2 CLZ(L)=CZ(L)-R3 CR(L)=SQRT((CX(L)+R1)**2 + (CY(L)+R2)**2 + (CZ(L)+R3)**2 ) CI(L)=SQRT((CX(L)-R1)**2 + (CY(L)-R2)**2 + (CZ(L)-R3)**2 ) 11 CONTINUE C DO 12 L=1,IRL IF(CR(L).EQ.0.0D0) THEN SUM=SUM-CC*AL1 ELSE SUM=SUM+ (1.D0-ERF(AL1*CR(L)))/CR(L) END IF 12 CONTINUE C-----FORCE CALCULATION (R-SPACE) --------------------------------- IF (I.NE.J) THEN DO 14 L=1,IRL IF (CR(L).NE.0.0D0) & SSS(L)=(1.0D0-ERF(AL1*CR(L)))/(CR(L)**3)+(CC*AL1 & *EXP(-ALFF*CR(L)*CR(L)))/(CR(L)*CR(L)) IF (CI(L).NE.0.0D0) & SSI(L)=(1.0D0-ERF(AL1*CI(L)))/(CI(L)**3)+(CC*AL1 & *EXP(-ALFF*CI(L)*CI(L)))/(CI(L)*CI(L)) 14 CONTINUE C DO 15 L=1,IRL SF1X =SF1X +CRX(L)*SSS(L) SF1Y =SF1Y +CRY(L)*SSS(L) SF1Z =SF1Z +CRZ(L)*SSS(L) SF1XI=SF1XI+CLX(L)*SSI(L) SF1YI=SF1YI+CLY(L)*SSI(L) SF1ZI=SF1ZI+CLZ(L)*SSI(L) 15 CONTINUE C FORCE CALCULATION (K-SPACE) FOR OPTICAL VIBRATION DO 24 L=1,IKM IF (CKR(L).EQ.0.0D0) GOTO 24 SSK =(CON*SIN(CKX(L)*R1+CKY(L)*R2+CKZ(L)*R3) & *EXP(-AL2*CKR(L)*CKR(L)))/(CKR(L)*CKR(L)) SF1X =SF1X +CKX(L)*SSK SF1Y =SF1Y +CKY(L)*SSK SF1Z =SF1Z +CKZ(L)*SSK SF1XI=SF1XI-CKX(L)*SSK SF1YI=SF1YI-CKY(L)*SSK SF1ZI=SF1ZI-CKZ(L)*SSK 24 CONTINUE C FORC1(I,J,1)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1X FORC1(I,J,2)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1Y FORC1(I,J,3)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1Z FORC1(J,I,1)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1XI FORC1(J,I,2)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1YI FORC1(J,I,3)= & ACHG(ITYP(I))*ACHG(ITYP(J))*SF1ZI END IF C ///////////////////////////////////////// C // STEP 2; RECIPROCAL-SPACE SUMMATION // C ///////////////////////////////////////// DO 21 L=1,IKM C CX = CY = CZ =0 IF (CKR(L).EQ.0.0D0) GOTO 21 SUM=SUM+ CON*EXP(-AL2*CKR(L)*CKR(L)) & *COS(CKX(L)*R1+CKY(L)*R2+CKZ(L)*R3)/(CKR(L)*CKR(L)) 21 CONTINUE SUM= SUM -PAI/ALFF/UNIVOL C //////////// C // STEP 3 // C //////////// IF(ITE.EQ.1) THEN SUM1 =SUM C------------SF2X =SF1X C SF2Y =SF1Y C SF2Z =SF1Z C SF2XI=SF1XI C SF2YI=SF1YI C------------SF2ZI=SF1ZI ALFF=2.D0*ALFF ITE=2 ELSE IF(ABS(SUM-SUM1).GT.1.D-5) WRITE(6,*) & '******WARNING SUM.NE.SUM1***********' END IF C-----WRITE (6,22) I,J,SUM1 ,SUM C WRITE (6,22) I,J,SF2X ,SF1X C WRITE (6,22) I,J,SF2Y ,SF1Y C WRITE (6,22) I,J,SF2Z ,SF1Z C WRITE (6,22) I,J,SF2XI,SF1XI C WRITE (6,22) I,J,SF2YI,SF1YI C WRITE (6,22) I,J,SF2ZI,SF1ZI FAC=1.D0 IF(I.EQ.J) FAC=0.5D0 ETOT2= ETOT2 + FAC*SUM*ACHG(ITYP(I))*ACHG(ITYP(J)) 22 FORMAT(1H ,2(I5,1X),' EWALD-SUMM=',D16.8,2X,D16.8) 101 CONTINUE 100 CONTINUE C DO 150 I=1,KATM FFF1(I,1)=0.0D0 FFF1(I,2)=0.0D0 FFF1(I,3)=0.0D0 150 CONTINUE C DO 200 I=1,KATM DO 201 J=1,KATM FFF1(I,1)=FFF1(I,1)+FORC1(I,J,1) FFF1(I,2)=FFF1(I,2)+FORC1(I,J,2) FFF1(I,3)=FFF1(I,3)+FORC1(I,J,3) 201 CONTINUE 200 CONTINUE C WRITE(6,*) 'ETOT2(EWALD) = ',ETOT2 RETURN END