hdiff output

r30433/ljadd.f 2016-05-12 12:30:06.132967370 +0100 r30432/ljadd.f 2016-05-12 12:30:06.328969989 +0100
 48:                R6=DIST**3 48:                R6=DIST**3
 49:                DUMMY=LJADDEPS(J2,J1)*R6*(R6-1.0D0) 49:                DUMMY=LJADDEPS(J2,J1)*R6*(R6-1.0D0)
 50:                ENERGY=ENERGY+DUMMY 50:                ENERGY=ENERGY+DUMMY
 51:                DIST=DIST*R6 51:                DIST=DIST*R6
 52:                XG(J2,J1)=-LJADDEPS(J2,J1)*24.0D0*(2.0D0*R6-1.0D0)*DIST 52:                XG(J2,J1)=-LJADDEPS(J2,J1)*24.0D0*(2.0D0*R6-1.0D0)*DIST
 53:                XG(J1,J2)=XG(J2,J1) 53:                XG(J1,J2)=XG(J2,J1)
 54:             ENDDO 54:             ENDDO
 55:          ENDDO 55:          ENDDO
 56:       ELSEIF (GTEST) THEN 56:       ELSEIF (GTEST) THEN
 57:          DO J1=1,N 57:          DO J1=1,N
 58:             XG(J1,J1)=0.0D0 
 59:             R2(J1,J1)=0.0D0 58:             R2(J1,J1)=0.0D0
 60:             R8(J1,J1)=0.0D0 59:             R8(J1,J1)=0.0D0
 61:             R14(J1,J1)=0.0D0 60:             R14(J1,J1)=0.0D0
 62:             DO J2=J1+1,N 61:             DO J2=J1+1,N
 63:                R2(J2,J1)=(X(3*(J1-1)+1)-X(3*(J2-1)+1))**2 62:                R2(J2,J1)=(X(3*(J1-1)+1)-X(3*(J2-1)+1))**2
 64:      1                  +(X(3*(J1-1)+2)-X(3*(J2-1)+2))**2 63:      1                  +(X(3*(J1-1)+2)-X(3*(J2-1)+2))**2
 65:      2                  +(X(3*(J1-1)+3)-X(3*(J2-1)+3))**2 64:      2                  +(X(3*(J1-1)+3)-X(3*(J2-1)+3))**2
 66:                R2(J2,J1)=1.0D0/R2(J2,J1) 65:                R2(J2,J1)=1.0D0/R2(J2,J1)
 67:                R6=R2(J2,J1)**3 66:                R6=R2(J2,J1)**3
 68:                ENERGY=ENERGY+LJADDEPS(J2,J1)*R6*(R6-1.0D0) 67:                ENERGY=ENERGY+LJADDEPS(J2,J1)*R6*(R6-1.0D0)
 98:             J2=3*J4 97:             J2=3*J4
 99:             XMUL2=XG(J4,J1) 98:             XMUL2=XG(J4,J1)
100:             DUMMYX=DUMMYX+XMUL2*(X(J3-2)-X(J2-2)) 99:             DUMMYX=DUMMYX+XMUL2*(X(J3-2)-X(J2-2))
101:             DUMMYY=DUMMYY+XMUL2*(X(J3-1)-X(J2-1))100:             DUMMYY=DUMMYY+XMUL2*(X(J3-1)-X(J2-1))
102:             DUMMYZ=DUMMYZ+XMUL2*(X(J3)  -X(J2))101:             DUMMYZ=DUMMYZ+XMUL2*(X(J3)  -X(J2))
103:          ENDDO102:          ENDDO
104:          V(J3-2)=DUMMYX103:          V(J3-2)=DUMMYX
105:          V(J3-1)=DUMMYY104:          V(J3-1)=DUMMYY
106:          V(J3)=DUMMYZ105:          V(J3)=DUMMYZ
107:       ENDDO106:       ENDDO
108: 107:       
109:       IF (.NOT.STEST) RETURN108:       IF (.NOT.STEST) RETURN
110:       CALL LJADDS(G,F,R2,R14,R8,X,N)109:       CALL LJADDS(G,F,R2,R14,R8,X,N)
111: 110: 
112:       RETURN111:       RETURN
113:       END112:       END
114: 113: 
115: C*****************************************************************************114: C*****************************************************************************
116: 115: 
117:       SUBROUTINE LJADDS(G,F,R2,R14,R8,X,N)116:       SUBROUTINE LJADDS(G,F,R2,R14,R8,X,N)
118:       USE MODHESS117:       USE MODHESS


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hdiff - version: 2.1.0