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Comparing branches/development/src/nonbonded/Electrostatic.cpp (file contents):
Revision 1615 by gezelter, Thu Aug 18 20:18:19 2011 UTC vs.
Revision 1616 by gezelter, Tue Aug 30 15:45:35 2011 UTC

# Line 64 | Line 64 | namespace OpenMD {
64      Globals* simParams_ = info_->getSimParams();
65  
66      summationMap_["HARD"]               = esm_HARD;
67 +    summationMap_["NONE"]               = esm_HARD;
68      summationMap_["SWITCHING_FUNCTION"] = esm_SWITCHING_FUNCTION;
69      summationMap_["SHIFTED_POTENTIAL"]  = esm_SHIFTED_POTENTIAL;
70      summationMap_["SHIFTED_FORCE"]      = esm_SHIFTED_FORCE;    
# Line 116 | Line 117 | namespace OpenMD {
117          sprintf( painCave.errMsg,
118                   "Electrostatic::initialize: Unknown electrostaticSummationMethod.\n"
119                   "\t(Input file specified %s .)\n"
120 <                 "\telectrostaticSummationMethod must be one of: \"none\",\n"
120 >                 "\telectrostaticSummationMethod must be one of: \"hard\",\n"
121                   "\t\"shifted_potential\", \"shifted_force\", or \n"
122                   "\t\"reaction_field\".\n", myMethod.c_str() );
123          painCave.isFatal = 1;
# Line 583 | Line 584 | namespace OpenMD {
584        if (j_is_Charge) {
585          if (screeningMethod_ == DAMPED) {
586            // assemble the damping variables
587 <          res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
588 <          erfcVal = res.first;
589 <          derfcVal = res.second;
587 >          //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
588 >          //erfcVal = res.first;
589 >          //derfcVal = res.second;
590 >
591 >          erfcVal = erfc(dampingAlpha_ * *(idat.rij));
592 >          derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
593 >
594            c1 = erfcVal * riji;
595            c2 = (-derfcVal + c1) * riji;
596          } else {
# Line 672 | Line 677 | namespace OpenMD {
677  
678            if (screeningMethod_ == DAMPED) {
679              // assemble the damping variables
680 <            res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
681 <            erfcVal = res.first;
682 <            derfcVal = res.second;
680 >            //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
681 >            //erfcVal = res.first;
682 >            //derfcVal = res.second;
683 >            erfcVal = erfc(dampingAlpha_ * *(idat.rij));
684 >            derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
685              c1 = erfcVal * ri;
686              c2 = (-derfcVal + c1) * ri;
687              c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
# Line 709 | Line 716 | namespace OpenMD {
716            
717          if (screeningMethod_ == DAMPED) {
718            // assemble the damping variables
719 <          res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
720 <          erfcVal = res.first;
721 <          derfcVal = res.second;
719 >          //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
720 >          //erfcVal = res.first;
721 >          //derfcVal = res.second;
722 >          erfcVal = erfc(dampingAlpha_ * *(idat.rij));
723 >          derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
724            c1 = erfcVal * riji;
725            c2 = (-derfcVal + c1) * riji;
726            c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * riji;
# Line 798 | Line 807 | namespace OpenMD {
807              
808            if (screeningMethod_ == DAMPED) {
809              // assemble the damping variables
810 <            res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
811 <            erfcVal = res.first;
812 <            derfcVal = res.second;
810 >            //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
811 >            //erfcVal = res.first;
812 >            //derfcVal = res.second;
813 >            erfcVal = erfc(dampingAlpha_ * *(idat.rij));
814 >            derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
815              c1 = erfcVal * ri;
816              c2 = (-derfcVal + c1) * ri;
817              c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
# Line 877 | Line 888 | namespace OpenMD {
888            }
889            if (screeningMethod_ == DAMPED) {
890              // assemble damping variables
891 <            res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
892 <            erfcVal = res.first;
893 <            derfcVal = res.second;
891 >            //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
892 >            //erfcVal = res.first;
893 >            //derfcVal = res.second;
894 >            erfcVal = erfc(dampingAlpha_ * *(idat.rij));
895 >            derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
896              c1 = erfcVal * ri;
897              c2 = (-derfcVal + c1) * ri;
898              c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * ri;
# Line 928 | Line 941 | namespace OpenMD {
941  
942          if (screeningMethod_ == DAMPED) {
943            // assemble the damping variables
944 <          res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
945 <          erfcVal = res.first;
946 <          derfcVal = res.second;
944 >          //res = erfcSpline_->getValueAndDerivativeAt( *(idat.rij) );
945 >          //erfcVal = res.first;
946 >          //derfcVal = res.second;
947 >          erfcVal = erfc(dampingAlpha_ * *(idat.rij));
948 >          derfcVal = - alphaPi_ * exp(-alpha2_ * *(idat.r2));
949            c1 = erfcVal * riji;
950            c2 = (-derfcVal + c1) * riji;
951            c3 = -2.0 * derfcVal * alpha2_ + 3.0 * c2 * riji;
# Line 995 | Line 1010 | namespace OpenMD {
1010  
1011        // only accumulate the forces and torques resulting from the
1012        // indirect reaction field terms.
1013 +
1014        *(idat.vpair) += indirect_vpair;
1015        (*(idat.pot))[ELECTROSTATIC_FAMILY] += indirect_Pot;
1016        *(idat.f1) += indirect_dVdr;

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