hdiff output

r31882/gay-berne.f90 2017-02-03 14:30:09.468452260 +0000 r31881/gay-berne.f90 2017-02-03 14:30:09.692455235 +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? 
1128: !                  VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * RHO112*PYADDEPS(MJ2,MJ1) 
1129: !              ELSE 
1130:                    VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * (RHO112 - 1.0D0 * RHO26)*PYADDEPS(MJ2,MJ1) 
1131: !              ENDIF 
1132: 1127: 
 1128:                 VDUMMY = VDUMMY + 4.0D0 * PYEPSNOT * (RHO112 - 1.0D0 * RHO26)*PYADDEPS(MJ2,MJ1)
1133: 1129: 
1134:                ENERGY = ENERGY + VDUMMY1130:                ENERGY = ENERGY + VDUMMY
1135:                VT(J1) = VT(J1) + VDUMMY1131:                VT(J1) = VT(J1) + VDUMMY
1136:                VT(J2) = VT(J2) + VDUMMY        ! pair potentials1132:                VT(J2) = VT(J2) + VDUMMY        ! pair potentials
1137: 1133: 
1138: 1134: 
1139:             dVDUMMY(:) = 0.0D01135:             dVDUMMY(:) = 0.0D0
1140: 1136: 
1141: !     CALCULATE GRADIENT1137: !     CALCULATE GRADIENTPYADDEPS(MJ2,MJ1)
1142: 1138: 
1143:              FIJ = 0.0D01139:              FIJ = 0.0D0
1144:              TIJ = 0.0D01140:              TIJ = 0.0D0
1145:              TJI = 0.0D01141:              TJI = 0.0D0
1146: 1142: 
1147:              FIJ = 0.0D01143:              FIJ = 0.0D0
1148:              TIJ = 0.0D01144:              TIJ = 0.0D0
1149:              TJI = 0.0D01145:              TJI = 0.0D0
1150:              dVDUMMY(:)=0.0D01146:              dVDUMMY(:)=0.0D0
1151: 1147: 
1161:              end do1157:              end do
1162:              do j=7,121158:              do j=7,12
1163:                dVDUMMY(j) = dVDUMMY(j) + 4.0D0*epsilon1(k,J1,J2)*(12.0D0*LLJ(11,k)*dLLJ1(k,j))*term2(k) + &1159:                dVDUMMY(j) = dVDUMMY(j) + 4.0D0*epsilon1(k,J1,J2)*(12.0D0*LLJ(11,k)*dLLJ1(k,j))*term2(k) + &
1164:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(12,k)*term3(k)*drlj(k,j)! extra LJ site derivatives, currently1160:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(12,k)*term3(k)*drlj(k,j)! extra LJ site derivatives, currently
1165:                                                                                 ! only repulsive1161:                                                                                 ! only repulsive
1166:                dVDUMMY(j) = dVDUMMY(j) - attr(k)*(4.0D0*epsilon1(k,J1,J2)*(6.0D0*LLJ(5,k)*dLLJ1(k,j))*term2(k) + &1162:                dVDUMMY(j) = dVDUMMY(j) - attr(k)*(4.0D0*epsilon1(k,J1,J2)*(6.0D0*LLJ(5,k)*dLLJ1(k,j))*term2(k) + &
1167:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(6,k)*term3(k)*drlj(k,j)) ! attractive secondary apex site1163:                           & 4.0D0*epsilon1(k,J1,J2)*LLJ(6,k)*term3(k)*drlj(k,j)) ! attractive secondary apex site
1168:              end do1164:              end do
1169:             end do1165:             end do
1170:            END IF !if LJSITE 1166:            END IF !if LJSITE 
1171: !              IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion?1167:                FIJ    = FIJ + 24.0D0*PYEPSNOT*(2.D0*RHO112*RHO1*DG1DR - 1.0D0 * RHO26*RHO2*DG2DR)*PYADDEPS(MJ2,MJ1)
1172: !                  FIJ    = FIJ + 24.0D0*PYEPSNOT*2.D0*RHO112*RHO1*DG1DR*PYADDEPS(MJ2,MJ1) 
1173: !              ELSE 
1174:                    FIJ    = FIJ + 24.0D0*PYEPSNOT*(2.D0*RHO112*RHO1*DG1DR - 1.0D0 * RHO26*RHO2*DG2DR)*PYADDEPS(MJ2,MJ1) 
1175: !              ENDIF 
1176:                TIJ(1) = DVDF1*DF1PI1 + 1.0D0* DVDF2*DF2PI11168:                TIJ(1) = DVDF1*DF1PI1 + 1.0D0* DVDF2*DF2PI1
1177:                TIJ(2) = DVDF1*DF1PI2 + 1.0D0*  DVDF2*DF2PI21169:                TIJ(2) = DVDF1*DF1PI2 + 1.0D0*  DVDF2*DF2PI2
1178:                TIJ(3) = DVDF1*DF1PI3 + 1.0D0*  DVDF2*DF2PI31170:                TIJ(3) = DVDF1*DF1PI3 + 1.0D0*  DVDF2*DF2PI3
1179:                TJI(1) = DVDF1*DF1PJ1 + 1.0D0*  DVDF2*DF2PJ11171:                TJI(1) = DVDF1*DF1PJ1 + 1.0D0*  DVDF2*DF2PJ1
1180:                TJI(2) = DVDF1*DF1PJ2 + 1.0D0*  DVDF2*DF2PJ21172:                TJI(2) = DVDF1*DF1PJ2 + 1.0D0*  DVDF2*DF2PJ2
1181:                TJI(3) = DVDF1*DF1PJ3 + 1.0D0*  DVDF2*DF2PJ31173:                TJI(3) = DVDF1*DF1PJ3 + 1.0D0*  DVDF2*DF2PJ3
1182:  
1183: !              IF (MJ1.EQ.MJ2) THEN ! same address - take just repulsion? 
1184:  
1185:                TIJ = dVDUMMY(7:9) + 24.0D0 * PYEPSNOT * TIJ*PYADDEPS(MJ2,MJ1)1174:                TIJ = dVDUMMY(7:9) + 24.0D0 * PYEPSNOT * TIJ*PYADDEPS(MJ2,MJ1)
1186:                TJI = dVDUMMY(10:12) + 24.0D0 * PYEPSNOT * TJI*PYADDEPS(MJ2,MJ1)1175:                TJI = dVDUMMY(10:12) + 24.0D0 * PYEPSNOT * TJI*PYADDEPS(MJ2,MJ1)
1187: 1176: 
1188: !              ENDIF 
1189:  
1190:                G(J3-2:J3) = G(J3-2:J3) - FIJ1177:                G(J3-2:J3) = G(J3-2:J3) - FIJ
1191:                G(J4-2:J4) = G(J4-2:J4) + FIJ1178:                G(J4-2:J4) = G(J4-2:J4) + FIJ
1192:                G(J5-2:J5) = G(J5-2:J5) + TIJ1179:                G(J5-2:J5) = G(J5-2:J5) + TIJ
1193:                G(J6-2:J6) = G(J6-2:J6) + TJI1180:                G(J6-2:J6) = G(J6-2:J6) + TJI
1194: 1181: 
1195: !     END INNER LOOP OVER PARTICLES1182: !     END INNER LOOP OVER PARTICLES
1196: 124 CONTINUE1183: 124 CONTINUE
1197:             ENDDO1184:             ENDDO
1198: 1185: 
1199: !     END OUTER LOOP OVER PARTICLES1186: !     END OUTER LOOP OVER PARTICLES


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hdiff - version: 2.1.0