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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1667 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1668 by gezelter, Fri Jan 6 19:03:05 2012 UTC

# Line 461 | Line 461 | namespace OpenMD {
461      RealType c1, c2, c3, c4;
462      RealType erfcVal(1.0), derfcVal(0.0);
463      RealType BigR;
464 +    RealType two(2.0), three(3.0);
465  
466      Vector3d Q_i, Q_j;
467      Vector3d ux_i, uy_i, uz_i;
# Line 621 | Line 622 | namespace OpenMD {
622            if (idat.excluded) {
623              indirect_vpair += preVal * rfVal;
624              indirect_Pot += *(idat.sw) * preVal * rfVal;
625 <            indirect_dVdr += *(idat.sw)  * preVal * 2.0 * rfVal  * riji * rhat;
625 >            indirect_dVdr += *(idat.sw)  * preVal * two * rfVal  * riji * rhat;
626            }
627            
628          } else {
# Line 649 | Line 650 | namespace OpenMD {
650            vpair += vterm;
651            epot +=  *(idat.sw)  * vterm;
652  
653 <          dVdr +=  -preSw * (ri3 * (uz_j - 3.0 * ct_j * rhat) - preRF2_*uz_j);
653 >          dVdr +=  -preSw * (ri3 * (uz_j - three * ct_j * rhat) - preRF2_*uz_j);
654            duduz_j += -preSw * rhat * (ri2 - preRF2_ *  *(idat.rij) );  
655  
656            // Even if we excluded this pair from direct interactions,
# Line 738 | Line 739 | namespace OpenMD {
739          c2ri = c2 * riji;
740          c3ri = c3 * riji;
741          c4rij = c4 *  *(idat.rij) ;
742 <        rhatdot2 = 2.0 * rhat * c3;
742 >        rhatdot2 = two * rhat * c3;
743          rhatc4 = rhat * c4rij;
744  
745          // calculate the potential
# Line 751 | Line 752 | namespace OpenMD {
752                  
753          // calculate derivatives for the forces and torques
754  
755 <        dVdr += -preSw * ( qxx_j* (cx2*rhatc4 - (2.0*cx_j*ux_j + rhat)*c3ri) +
756 <                           qyy_j* (cy2*rhatc4 - (2.0*cy_j*uy_j + rhat)*c3ri) +
757 <                           qzz_j* (cz2*rhatc4 - (2.0*cz_j*uz_j + rhat)*c3ri));
755 >        dVdr += -preSw * ( qxx_j* (cx2*rhatc4 - (two*cx_j*ux_j + rhat)*c3ri) +
756 >                           qyy_j* (cy2*rhatc4 - (two*cy_j*uy_j + rhat)*c3ri) +
757 >                           qzz_j* (cz2*rhatc4 - (two*cz_j*uz_j + rhat)*c3ri));
758                            
759          dudux_j += preSw * qxx_j * cx_j * rhatdot2;
760          duduy_j += preSw * qyy_j * cy_j * rhatdot2;
# Line 777 | Line 778 | namespace OpenMD {
778            vpair += vterm;
779            epot +=  *(idat.sw)  * vterm;
780            
781 <          dVdr += preSw * (ri3 * (uz_i - 3.0 * ct_i * rhat) - preRF2_ * uz_i);
781 >          dVdr += preSw * (ri3 * (uz_i - three * ct_i * rhat) - preRF2_ * uz_i);
782            
783            duduz_i += preSw * rhat * (ri2 - preRF2_ *  *(idat.rij) );
784  
# Line 855 | Line 856 | namespace OpenMD {
856              
857            a1 = 5.0 * ct_i * ct_j - ct_ij;
858              
859 <          dVdr += preSw * 3.0 * ri4 * (a1 * rhat - ct_i * uz_j - ct_j * uz_i);
859 >          dVdr += preSw * three * ri4 * (a1 * rhat - ct_i * uz_j - ct_j * uz_i);
860  
861 <          duduz_i += preSw * (ri3 * (uz_j - 3.0 * ct_j * rhat) - preRF2_*uz_j);
862 <          duduz_j += preSw * (ri3 * (uz_i - 3.0 * ct_i * rhat) - preRF2_*uz_i);
861 >          duduz_i += preSw * (ri3 * (uz_j - three * ct_j * rhat) - preRF2_*uz_j);
862 >          duduz_j += preSw * (ri3 * (uz_i - three * ct_i * rhat) - preRF2_*uz_i);
863  
864            if (idat.excluded) {
865              indirect_vpair +=  - pref * preRF2_ * ct_ij;
# Line 963 | Line 964 | namespace OpenMD {
964          c2ri = c2 * riji;
965          c3ri = c3 * riji;
966          c4rij = c4 *  *(idat.rij) ;
967 <        rhatdot2 = 2.0 * rhat * c3;
967 >        rhatdot2 = two * rhat * c3;
968          rhatc4 = rhat * c4rij;
969  
970          // calculate the potential
# Line 977 | Line 978 | namespace OpenMD {
978  
979          // calculate the derivatives for the forces and torques
980  
981 <        dVdr += -preSw * (qxx_i* (cx2*rhatc4 - (2.0*cx_i*ux_i + rhat)*c3ri) +
982 <                          qyy_i* (cy2*rhatc4 - (2.0*cy_i*uy_i + rhat)*c3ri) +
983 <                          qzz_i* (cz2*rhatc4 - (2.0*cz_i*uz_i + rhat)*c3ri));
981 >        dVdr += -preSw * (qxx_i* (cx2*rhatc4 - (two*cx_i*ux_i + rhat)*c3ri) +
982 >                          qyy_i* (cy2*rhatc4 - (two*cy_i*uy_i + rhat)*c3ri) +
983 >                          qzz_i* (cz2*rhatc4 - (two*cz_i*uz_i + rhat)*c3ri));
984  
985          dudux_i += preSw * qxx_i * cx_i *  rhatdot2;
986          duduy_i += preSw * qyy_i * cy_i *  rhatdot2;

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