hdiff output

r31885/gay-berne.f90 2017-02-03 17:30:09.411300250 +0000 r31884/gay-berne.f90 2017-02-03 17:30:09.639303278 +0000
1117:                         LLJ(11,k)=LLJ(5,k)*LLJ(6,k)1117:                         LLJ(11,k)=LLJ(5,k)*LLJ(6,k)
1118:                         LLJ(12,k)=LLJ(6,k)*LLJ(6,k)1118:                         LLJ(12,k)=LLJ(6,k)*LLJ(6,k)
1119: 1119: 
1120:                             DO j=1,121120:                             DO j=1,12
1121:                                 dLLJ1(k,j) =-sigma1(k)*DUMMY*DUMMY*drlj(k,j)1121:                                 dLLJ1(k,j) =-sigma1(k)*DUMMY*DUMMY*drlj(k,j)
1122:                             END DO1122:                             END DO
1123: 1123: 
1124:                  VDUMMY=VDUMMY+4.0D0*epsilon1(k,J1,J2)*term2(k)*(LLJ(12,k) - attr(k)*LLJ(6,k)) ! extra LJ sites (12-6)1124:                  VDUMMY=VDUMMY+4.0D0*epsilon1(k,J1,J2)*term2(k)*(LLJ(12,k) - attr(k)*LLJ(6,k)) ! extra LJ sites (12-6)
1125:               end do ! k=1,41125:               end do ! k=1,4
1126:              END IF ! IF(LJSITE)1126:              END IF ! IF(LJSITE)
1127:                IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?1127: !              IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?
1128:                    VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * RHO112*PYADDEPS(MJ2,MJ1)1128: !                  VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * RHO112*PYADDEPS(MJ2,MJ1)
1129:                ELSE1129: !              ELSE
1130:                    VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * (RHO112 - 1.0D0 * RHO26)*PYADDEPS(MJ2,MJ1)1130:                    VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * (RHO112 - 1.0D0 * RHO26)*PYADDEPS(MJ2,MJ1)
1131:                ENDIF1131: !              ENDIF
 1132: 
1132: 1133: 
1133:                ENERGY = ENERGY + VDUMMY1134:                ENERGY = ENERGY + VDUMMY
1134:                VT(J1) = VT(J1) + VDUMMY1135:                VT(J1) = VT(J1) + VDUMMY
1135:                VT(J2) = VT(J2) + VDUMMY        ! pair potentials1136:                VT(J2) = VT(J2) + VDUMMY        ! pair potentials
1136: 1137: 
 1138: 
1137:             dVDUMMY(:) = 0.0D01139:             dVDUMMY(:) = 0.0D0
1138: 1140: 
1139: !     CALCULATE GRADIENT1141: !     CALCULATE GRADIENT
1140: 1142: 
1141:              FIJ = 0.0D01143:              FIJ = 0.0D0
1142:              TIJ = 0.0D01144:              TIJ = 0.0D0
1143:              TJI = 0.0D01145:              TJI = 0.0D0
1144: 1146: 
1145:              FIJ = 0.0D01147:              FIJ = 0.0D0
1146:              TIJ = 0.0D01148:              TIJ = 0.0D0
1159:              end do1161:              end do
1160:              do j=7,121162:              do j=7,12
1161:                dVDUMMY(j) = dVDUMMY(j) + 4.0D0*epsilon1(k,J1,J2)*(12.0D0*LLJ(11,k)*dLLJ1(k,j))*term2(k) + &1163:                dVDUMMY(j) = dVDUMMY(j) + 4.0D0*epsilon1(k,J1,J2)*(12.0D0*LLJ(11,k)*dLLJ1(k,j))*term2(k) + &
1162:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(12,k)*term3(k)*drlj(k,j)! extra LJ site derivatives, currently1164:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(12,k)*term3(k)*drlj(k,j)! extra LJ site derivatives, currently
1163:                                                                                 ! only repulsive1165:                                                                                 ! only repulsive
1164:                dVDUMMY(j) = dVDUMMY(j) - attr(k)*(4.0D0*epsilon1(k,J1,J2)*(6.0D0*LLJ(5,k)*dLLJ1(k,j))*term2(k) + &1166:                dVDUMMY(j) = dVDUMMY(j) - attr(k)*(4.0D0*epsilon1(k,J1,J2)*(6.0D0*LLJ(5,k)*dLLJ1(k,j))*term2(k) + &
1165:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(6,k)*term3(k)*drlj(k,j)) ! attractive secondary apex site1167:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(6,k)*term3(k)*drlj(k,j)) ! attractive secondary apex site
1166:              end do1168:              end do
1167:             end do1169:             end do
1168:            END IF !if LJSITE 1170:            END IF !if LJSITE 
1169:                IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?1171: !              IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?
1170:                    FIJ    = FIJ + 24.0D0*PYEPSNOT*2.D0*RHO112*RHO1*DG1DR*PYADDEPS(MJ2,MJ1)1172: !                  FIJ    = FIJ + 24.0D0*PYEPSNOT*2.D0*RHO112*RHO1*DG1DR*PYADDEPS(MJ2,MJ1)
1171:                    TIJ(1) = DVDF1*DF1PI1 1173: !              ELSE
1172:                    TIJ(2) = DVDF1*DF1PI2  
1173:                    TIJ(3) = DVDF1*DF1PI3  
1174:                    TJI(1) = DVDF1*DF1PJ1  
1175:                    TJI(2) = DVDF1*DF1PJ2  
1176:                    TJI(3) = DVDF1*DF1PJ3  
1177:                    TIJ = dVDUMMY(7:9) + 24.0D0 * PYEPSNOT * TIJ*PYADDEPS(MJ2,MJ1) 
1178:                    TJI = dVDUMMY(10:12) + 24.0D0 * PYEPSNOT * TJI*PYADDEPS(MJ2,MJ1) 
1179:                ELSE 
1180:                    FIJ    = FIJ + 24.0D0*PYEPSNOT*(2.D0*RHO112*RHO1*DG1DR - 1.0D0 * RHO26*RHO2*DG2DR)*PYADDEPS(MJ2,MJ1)1174:                    FIJ    = FIJ + 24.0D0*PYEPSNOT*(2.D0*RHO112*RHO1*DG1DR - 1.0D0 * RHO26*RHO2*DG2DR)*PYADDEPS(MJ2,MJ1)
1181:                    TIJ(1) = DVDF1*DF1PI1 + 1.0D0* DVDF2*DF2PI11175: !              ENDIF
1182:                    TIJ(2) = DVDF1*DF1PI2 + 1.0D0*  DVDF2*DF2PI21176:                TIJ(1) = DVDF1*DF1PI1 + 1.0D0* DVDF2*DF2PI1
1183:                    TIJ(3) = DVDF1*DF1PI3 + 1.0D0*  DVDF2*DF2PI31177:                TIJ(2) = DVDF1*DF1PI2 + 1.0D0*  DVDF2*DF2PI2
1184:                    TJI(1) = DVDF1*DF1PJ1 + 1.0D0*  DVDF2*DF2PJ11178:                TIJ(3) = DVDF1*DF1PI3 + 1.0D0*  DVDF2*DF2PI3
1185:                    TJI(2) = DVDF1*DF1PJ2 + 1.0D0*  DVDF2*DF2PJ21179:                TJI(1) = DVDF1*DF1PJ1 + 1.0D0*  DVDF2*DF2PJ1
1186:                    TJI(3) = DVDF1*DF1PJ3 + 1.0D0*  DVDF2*DF2PJ31180:                TJI(2) = DVDF1*DF1PJ2 + 1.0D0*  DVDF2*DF2PJ2
1187:                    TIJ = dVDUMMY(7:9) + 24.0D0 * PYEPSNOT * TIJ*PYADDEPS(MJ2,MJ1)1181:                TJI(3) = DVDF1*DF1PJ3 + 1.0D0*  DVDF2*DF2PJ3
1188:                    TJI = dVDUMMY(10:12) + 24.0D0 * PYEPSNOT * TJI*PYADDEPS(MJ2,MJ1)1182: 
1189:                ENDIF1183: !              IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?
 1184: 
 1185:                TIJ = dVDUMMY(7:9) + 24.0D0 * PYEPSNOT * TIJ*PYADDEPS(MJ2,MJ1)
 1186:                TJI = dVDUMMY(10:12) + 24.0D0 * PYEPSNOT * TJI*PYADDEPS(MJ2,MJ1)
1190: 1187: 
 1188: !              ENDIF
1191: 1189: 
1192:                G(J3-2:J3) = G(J3-2:J3) - FIJ1190:                G(J3-2:J3) = G(J3-2:J3) - FIJ
1193:                G(J4-2:J4) = G(J4-2:J4) + FIJ1191:                G(J4-2:J4) = G(J4-2:J4) + FIJ
1194:                G(J5-2:J5) = G(J5-2:J5) + TIJ1192:                G(J5-2:J5) = G(J5-2:J5) + TIJ
1195:                G(J6-2:J6) = G(J6-2:J6) + TJI1193:                G(J6-2:J6) = G(J6-2:J6) + TJI
1196: 1194: 
1197: !     END INNER LOOP OVER PARTICLES1195: !     END INNER LOOP OVER PARTICLES
1198: 124 CONTINUE1196: 124 CONTINUE
1199:             ENDDO1197:             ENDDO
1200: 1198: 


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hdiff - version: 2.1.0