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SUBROUTINE DCART (COORD,DXYZ)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
INCLUDE 'SIZES'
DIMENSION COORD(3,*), DXYZ(3,*)
COMMON /MOLKST/ NUMAT,NAT(NUMATM),NFIRST(NUMATM),NMIDLE(NUMATM),
1 NLAST(NUMATM), NORBS, NELECS,NALPHA,NBETA,
2 NCLOSE,NOPEN,NDUMY,FRACT
COMMON /DENSTY/ P(MPACK), PA(MPACK), PB(MPACK)
C***********************************************************************
C
C DCART CALCULATES THE DERIVATIVES OF THE ENERGY WITH RESPECT TO THE
C CARTESIAN COORDINATES. THIS IS DONE BY FINITE DIFFERENCES.
C
C THE MAIN ARRAYS IN DCART ARE:
C DXYZ ON EXIT CONTAINS THE CARTESIAN DERIVATIVES.
C
C***********************************************************************
COMMON /KEYWRD/ KEYWRD
COMMON /EULER / TVEC(3,3), ID
COMMON /MOLMEC/ HTYPE(4),NHCO(4,20),NNHCO,ITYPE
COMMON /UCELL / L1L,L2L,L3L,L1U,L2U,L3U
COMMON /DCARTC/ K1L,K2L,K3L,K1U,K2U,K3U
COMMON /NUMCAL/ NUMCAL
C COSMO change
LOGICAL ISEPS, USEPS , UPDA
COMMON /ISEPS/ ISEPS, USEPS, UPDA
C end of COSMO change
CHARACTER*241 KEYWRD
DIMENSION PDI(171),PADI(171),PBDI(171),
1CDI(3,2),NDI(2),LSTOR1(6), LSTOR2(6), ENG(3)
LOGICAL DEBUG, FORCE, MAKEP, ANADER, LARGE
EQUIVALENCE (LSTOR1(1),L1L), (LSTOR2(1), K1L)
SAVE CHNGE, CHNGE2, ANADER, DEBUG, FORCE
DATA ICALCN/0/
DATA CHNGE /1.D-4/
CHNGE2=CHNGE*0.5D0
*
* CHNGE IS A MACHINE-PRECISION DEPENDENT CONSTANT
* CHNGE2=CHNGE/2
*
IF (ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
LARGE = (INDEX(KEYWRD,'LARGE') .NE. 0)
ANADER= (INDEX(KEYWRD,'ANALYT') .NE. 0)
DEBUG = (INDEX(KEYWRD,'DCART') .NE. 0)
FORCE = (INDEX(KEYWRD,'PREC')+INDEX(KEYWRD,'FORCE') .NE. 0)
ENDIF
NCELLS=(L1U-L1L+1)*(L2U-L2L+1)*(L3U-L3L+1)
DO 10 I=1,6
LSTOR2(I)=LSTOR1(I)
10 LSTOR1(I)=0
IOFSET=(NCELLS+1)/2
NUMTOT=NUMAT*NCELLS
DO 20 I=1,NUMTOT
DO 20 J=1,3
20 DXYZ(J,I)=0.D0
IF(ANADER) REWIND 2
DO 130 II=1,NUMAT
III=NCELLS*(II-1)+IOFSET
IM1=II
IF=NFIRST(II)
IM=NMIDLE(II)
IL=NLAST(II)
NDI(2)=NAT(II)
DO 30 I=1,3
30 CDI(I,2)=COORD(I,II)
DO 130 JJ=1,IM1
JJJ=NCELLS*(JJ-1)
C FORM DIATOMIC MATRICES
JF=NFIRST(JJ)
JM=NMIDLE(JJ)
JL=NLAST(JJ)
C GET FIRST ATOM
NDI(1)=NAT(JJ)
MAKEP=.TRUE.
DO 120 IK=K1L,K1U
DO 120 JK=K2L,K2U
DO 120 KL=K3L,K3U
JJJ=JJJ+1
* KKK=KKK-1
DO 40 L=1,3
40 CDI(L,1)=COORD(L,JJ)+TVEC(L,1)*IK+TVEC(L,2)*JK+TVEC
1(L,3)*KL
IF(.NOT. MAKEP) GOTO 90
MAKEP=.FALSE.
IJ=0
DO 50 I=JF,JL
K=I*(I-1)/2+JF-1
DO 50 J=JF,I
IJ=IJ+1
K=K+1
PADI(IJ)=PA(K)
PBDI(IJ)=PB(K)
50 PDI(IJ)=P(K)
C GET SECOND ATOM FIRST ATOM INTERSECTION
DO 80 I=IF,IL
L=I*(I-1)/2
K=L+JF-1
DO 60 J=JF,JL
IJ=IJ+1
K=K+1
PADI(IJ)=PA(K)
PBDI(IJ)=PB(K)
60 PDI(IJ)=P(K)
K=L+IF-1
DO 70 L=IF,I
K=K+1
IJ=IJ+1
PADI(IJ)=PA(K)
PBDI(IJ)=PB(K)
70 PDI(IJ)=P(K)
80 CONTINUE
90 CONTINUE
IF(II.EQ.JJ) GOTO 120
IF(ANADER)THEN
CALL ANALYT(PDI,PADI,PBDI,CDI,NDI,JF,JL,IF,IL
1, ENG)
DO 100 K=1,3
DXYZ(K,III)=DXYZ(K,III)-ENG(K)
100 DXYZ(K,JJJ)=DXYZ(K,JJJ)+ENG(K)
ELSE
IF( .NOT. FORCE) THEN
CDI(1,1)=CDI(1,1)+CHNGE2
CDI(2,1)=CDI(2,1)+CHNGE2
CDI(3,1)=CDI(3,1)+CHNGE2
CALL DHC(PDI,PADI,PBDI,CDI,NDI,JF,JM,JL,IF,IM
1,IL, AA,1)
ENDIF
DO 110 K=1,3
IF( FORCE )THEN
CDI(K,2)=CDI(K,2)-CHNGE2
CALL DHC(PDI,PADI,PBDI,CDI,NDI,JF,JM,JL,IF
1,IM,IL, AA,1)
ENDIF
CDI(K,2)=CDI(K,2)+CHNGE
CALL DHC(PDI,PADI,PBDI,CDI,NDI,JF,JM,JL,IF,IM
1,IL, EE,2)
CDI(K,2)=CDI(K,2)-CHNGE2
IF( .NOT. FORCE) CDI(K,2)=CDI(K,2)-CHNGE2
DERIV=(AA-EE)*23.061D0/CHNGE
DXYZ(K,III)=DXYZ(K,III)-DERIV
DXYZ(K,JJJ)=DXYZ(K,JJJ)+DERIV
110 CONTINUE
ENDIF
120 CONTINUE
130 CONTINUE
IF(NNHCO.NE.0)THEN
C
C NOW ADD IN MOLECULAR-MECHANICS CORRECTION TO THE H-N-C=O TORSION
C
DEL=1.D-8
DO 160 I=1,NNHCO
DO 150 J=1,4
DO 140 K=1,3
COORD(K,NHCO(J,I))=COORD(K,NHCO(J,I))-DEL
CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,
1I),ANGLE)
REFH=HTYPE(ITYPE)*SIN(ANGLE)**2
COORD(K,NHCO(J,I))=COORD(K,NHCO(J,I))+DEL*2.D0
CALL DIHED(COORD,NHCO(1,I),NHCO(2,I),NHCO(3,I),NHCO(4,
1I),ANGLE)
COORD(K,NHCO(J,I))=COORD(K,NHCO(J,I))-DEL
HEAT=HTYPE(ITYPE)*SIN(ANGLE)**2
SUM=(REFH-HEAT)/(2.D0*DEL)
DXYZ(K,NHCO(J,I))=DXYZ(K,NHCO(J,I))-SUM
140 CONTINUE
150 CONTINUE
160 CONTINUE
ENDIF
C COSMO change A. Klamt
C analytic calculation of the gradient of the dielectric energy A.Klamt
IF (USEPS) CALL DIEGRD(COORD,DXYZ)
C DO 170 I=1,6
C 170 LSTOR1(I)=LSTOR2(I)
IF ( .NOT. DEBUG) RETURN
IW = 6
WRITE(IW,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X,
1''NUMBER ATOM '',5X,''X'',12X,''Y'',12X,''Z'',/)')
IF(NCELLS.EQ.1)THEN
WRITE(IW,'(2I6,F13.6,2F13.6)')
1 (I,NAT(I),(DXYZ(J,I),J=1,3),I=1,NUMTOT)
ELSEIF(LARGE)THEN
WRITE(IW,'(2I6,F13.6,2F13.6)')
1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I),J=1,3),I=1,NUMTOT)
ELSE
WRITE(IW,'(2I6,F13.6,2F13.6)')
1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I)+DXYZ(J,I+1)+DXYZ(J,I+2)
2,J=1,3),I=1,NUMTOT,3)
ENDIF
IROT = 2
IF (ANADER) REWIND IROT
C end of COSMO (A. Klamt) changes
IF ( .NOT. DEBUG) RETURN
WRITE(6,'(//10X,''CARTESIAN COORDINATE DERIVATIVES'',//3X,
1''NUMBER ATOM '',5X,''X'',12X,''Y'',12X,''Z'',/)')
IF(NCELLS.EQ.1)THEN
WRITE(6,'(2I6,F13.6,2F13.6)')
1 (I,NAT(I),(DXYZ(J,I),J=1,3),I=1,NUMTOT)
ELSEIF(LARGE)THEN
WRITE(6,'(2I6,F13.6,2F13.6)')
1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I),J=1,3),I=1,NUMTOT)
ELSE
WRITE(6,'(2I6,F13.6,2F13.6)')
1 (I,NAT((I-1)/NCELLS+1),(DXYZ(J,I)+DXYZ(J,I+1)+DXYZ(J,I+2)
2,J=1,3),I=1,NUMTOT,3)
ENDIF
IF (ANADER) REWIND 2
RETURN
END
SUBROUTINE DHC (P,PA,PB,XI,NAT,IF,IM,IL,JF,JM,JL,DENER,MODE)
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
DIMENSION P(*), PA(*), PB(*)
DIMENSION XI(3,*),NFIRST(2),NMIDLE(2),NLAST(2),NAT(*)
C***********************************************************************
C
C DHC CALCULATES THE ENERGY CONTRIBUTIONS FROM THOSE PAIRS OF ATOMS
C THAT HAVE BEEN MOVED BY SUBROUTINE DERIV.
C
C***********************************************************************
COMMON /KEYWRD/ KEYWRD
1 /ONELEC/ USS(107),UPP(107),UDD(107)
COMMON /EULER / TVEC(3,3), ID
COMMON /NUMCAL/ NUMCAL
SAVE ICALCN, WLIM, UHF
CHARACTER*241 KEYWRD
LOGICAL UHF, CUTOFF
DIMENSION H(171), SHMAT(9,9), F(171),
1 WJ(100), E1B(10), E2A(10), WK(100), W(100),
2 WJS(100), WKS(100)
DOUBLE PRECISION WJS, WKS
DATA ICALCN /0/
IF( ICALCN.NE.NUMCAL) THEN
ICALCN=NUMCAL
WLIM=4.D0
IF(ID.EQ.0)WLIM=0.D0
UHF=(INDEX(KEYWRD,'UHF') .NE. 0)
ENDIF
NFIRST(1)=1
NMIDLE(1)=IM-IF+1
NLAST(1)=IL-IF+1
NFIRST(2)=NLAST(1)+1
NMIDLE(2)=NFIRST(2)+JM-JF
NLAST(2)=NFIRST(2)+JL-JF
LINEAR=(NLAST(2)*(NLAST(2)+1))/2
DO 10 I=1,LINEAR
F(I)=0.D0
10 H(I)=0.0D00
DO 20 I=1,LINEAR
20 F(I)=H(I)
JA=NFIRST(2)
JB=NLAST(2)
JC=NMIDLE(2)
IA=NFIRST(1)
IB=NLAST(1)
IC=NMIDLE(1)
J=2
I=1
NJ=NAT(2)
NI=NAT(1)
CALL H1ELEC(NI,NJ,XI(1,1),XI(1,2),SHMAT)
IF(NAT(1).EQ.102.OR.NAT(2).EQ.102) THEN
K=(JB*(JB+1))/2
DO 30 J=1,K
30 H(J)=0.D0
ELSE
J1=0
DO 40 J=JA,JB
JJ=J*(J-1)/2
J1=J1+1
I1=0
DO 40 I=IA,IB
JJ=JJ+1
I1=I1+1
H(JJ)=SHMAT(I1,J1)
F(JJ)=SHMAT(I1,J1)
40 CONTINUE
ENDIF
KR=1
IF(ID.EQ.0)THEN
CALL ROTATE (NJ,NI,XI(1,2),XI(1,1),W(KR),KR,E2A,E1B,ENUCLR,100.
1D0)
ELSE
CALL SOLROT (NJ,NI,XI(1,2),XI(1,1),WJ,WK,KR,E2A,E1B,ENUCLR,100.
1D0)
IF(MODE.EQ.1)CUTOFF=(WJ(1).LT.WLIM)
IF(CUTOFF)THEN
DO 50 I=1,KR-1
50 WK(I)=0.D0
ENDIF
DO 60 I=1,KR-1
WJS(I)=WJ(I)
WKS(I)=WK(I)
60 CONTINUE
ENDIF
C
C * ENUCLR IS SUMMED OVER CORE-CORE REPULSION INTEGRALS.
C
I2=0
DO 70 I1=IA,IC
II=I1*(I1-1)/2+IA-1
DO 70 J1=IA,I1
II=II+1
I2=I2+1
H(II)=H(II)+E1B(I2)
70 F(II)=F(II)+E1B(I2)
DO 80 I1=IC+1,IB
II=(I1*(I1+1))/2
F(II)=F(II)+E1B(1)
80 H(II)=H(II)+E1B(1)
I2=0
DO 90 I1=JA,JC
II=I1*(I1-1)/2+JA-1
DO 90 J1=JA,I1
II=II+1
I2=I2+1
H(II)=H(II)+E2A(I2)
90 F(II)=F(II)+E2A(I2)
DO 100 I1=JC+1,JB
II=(I1*(I1+1))/2
F(II)=F(II)+E2A(1)
100 H(II)=H(II)+E2A(1)
CALL FOCK2(F,P,PA,W, WJS, WKS,2,NAT,NFIRST,NMIDLE,NLAST)
EE=HELECT(NLAST(2),PA,H,F)
IF( UHF ) THEN
DO 110 I=1,LINEAR
110 F(I)=H(I)
CALL FOCK2(F,P,PB,W, WJS, WKS,2,NAT,NFIRST,NMIDLE,NLAST)
EE=EE+HELECT(NLAST(2),PB,H,F)
ELSE
EE=EE*2.D0
ENDIF
DENER=EE+ENUCLR
RETURN
C
END
|
