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Commit 59b69776 authored by Peter Eastman's avatar Peter Eastman
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Split a file to work around Visual Studio's limit on the length of string literals

parent fb48658f
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @ 59b69776
......@@ -1898,25 +1898,30 @@ void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& syst
forceSource << CudaKernelSources::vectorOps;
forceSource << CudaAmoebaKernelSources::amoebaGk;
forceSource << "#define F1\n";
forceSource << CudaAmoebaKernelSources::gkPairForce;
forceSource << CudaAmoebaKernelSources::gkPairForce1;
forceSource << CudaAmoebaKernelSources::gkPairForce2;
forceSource << CudaAmoebaKernelSources::gkEDiffPairForce;
forceSource << "#undef F1\n";
forceSource << "#define F2\n";
forceSource << CudaAmoebaKernelSources::gkPairForce;
forceSource << CudaAmoebaKernelSources::gkPairForce1;
forceSource << CudaAmoebaKernelSources::gkPairForce2;
forceSource << "#undef F2\n";
forceSource << "#define T1\n";
forceSource << CudaAmoebaKernelSources::gkPairForce;
forceSource << CudaAmoebaKernelSources::gkPairForce1;
forceSource << CudaAmoebaKernelSources::gkPairForce2;
forceSource << CudaAmoebaKernelSources::gkEDiffPairForce;
forceSource << "#undef T1\n";
forceSource << "#define T2\n";
forceSource << CudaAmoebaKernelSources::gkPairForce;
forceSource << CudaAmoebaKernelSources::gkPairForce1;
forceSource << CudaAmoebaKernelSources::gkPairForce2;
forceSource << "#undef T2\n";
forceSource << "#define T3\n";
forceSource << CudaAmoebaKernelSources::gkEDiffPairForce;
forceSource << "#undef T3\n";
forceSource << "#define B1\n";
forceSource << "#define B2\n";
forceSource << CudaAmoebaKernelSources::gkPairForce;
forceSource << CudaAmoebaKernelSources::gkPairForce1;
forceSource << CudaAmoebaKernelSources::gkPairForce2;
CUmodule module = cu.createModule(forceSource.str(), defines);
computeBornSumKernel = cu.getKernel(module, "computeBornSum");
reduceBornSumKernel = cu.getKernel(module, "reduceBornSum");
......
plugins/amoeba/platforms/cuda/src/kernels/gkPairForce1.cu 0 → 100644
View file @ 59b69776
/**
* This defines three different closely related functions, depending on which constant (F1, T1, or T3) is defined.
* To work around limitations in Visual Studio, this kernel is split into two files.
*/
#if defined F1
__device__ void computeOneInteractionF1(AtomData2& atom1, volatile AtomData2& atom2, real& outputEnergy, real3& force) {
#elif defined F2
__device__ void computeOneInteractionF2(AtomData2& atom1, volatile AtomData2& atom2, real& outputEnergy, real3& force) {
#elif defined T1
__device__ void computeOneInteractionT1(AtomData2& atom1, volatile AtomData2& atom2, real3& torque) {
#elif defined T2
__device__ void computeOneInteractionT2(AtomData2& atom1, volatile AtomData2& atom2, real3& torque) {
#elif defined B1 && defined B2
__device__ void computeOneInteractionB1B2(AtomData2& atom1, volatile AtomData2& atom2) {
#endif
const real fc = EPSILON_FACTOR*GK_FC;
const real fd = EPSILON_FACTOR*GK_FD;
const real fq = EPSILON_FACTOR*GK_FQ;
#if defined F2 || defined B2
real sxi = atom1.inducedDipole.x + atom1.inducedDipolePolar.x;
real syi = atom1.inducedDipole.y + atom1.inducedDipolePolar.y;
real szi = atom1.inducedDipole.z + atom1.inducedDipolePolar.z;
#endif
#if defined F2 || defined T2 || defined B2
real sxk = atom2.inducedDipole.x + atom2.inducedDipolePolar.x;
real syk = atom2.inducedDipole.y + atom2.inducedDipolePolar.y;
real szk = atom2.inducedDipole.z + atom2.inducedDipolePolar.z;
#endif
// decide whether to compute the current interaction;
real xr = atom2.pos.x - atom1.pos.x;
real yr = atom2.pos.y - atom1.pos.y;
real zr = atom2.pos.z - atom1.pos.z;
real xr2 = xr*xr;
real yr2 = yr*yr;
real zr2 = zr*zr;
real r2 = xr2 + yr2 + zr2;
real rb2 = atom1.bornRadius*atom2.bornRadius;
real expterm = EXP(-r2/(GK_C*rb2));
real expc = expterm/GK_C;
real expcr = r2*expterm/(GK_C*GK_C*rb2*rb2);
real dexpc = -2 / (GK_C*rb2);
real dexpcr = 2 / (GK_C*rb2*rb2);
real dgfdr = 0.5f*expterm*(1 + r2/(rb2*GK_C));
real gf2 = 1 / (r2 + rb2*expterm);
real gf = SQRT(gf2);
real gf3 = gf2*gf;
real gf5 = gf3*gf2;
real gf7 = gf5*gf2;
real gf9 = gf7*gf2;
real gf11 = gf9*gf2;
// reaction potential auxiliary terms;
real a00 = gf;
real a10 = -gf3;
real a20 = 3*gf5;
real a30 = -15*gf7;
real a40 = 105*gf9;
real a50 = -945*gf11;
// Born radii derivatives of reaction potential auxiliary terms;
real b00 = dgfdr*a10;
real b10 = dgfdr*a20;
real b20 = dgfdr*a30;
real b30 = dgfdr*a40;
real b40 = dgfdr*a50;
// reaction potential gradient auxiliary terms;
real expc1 = 1 - expc;
real a01 = expc1*a10;
real a11 = expc1*a20;
real a21 = expc1*a30;
real a31 = expc1*a40;
real a41 = expc1*a50;
// Born radii derivs of reaction potential gradient auxiliary terms;
real b01 = b10 - expcr*a10 - expc*b10;
real b11 = b20 - expcr*a20 - expc*b20;
real b21 = b30 - expcr*a30 - expc*b30;
real b31 = b40 - expcr*a40 - expc*b40;
// 2nd reaction potential gradient auxiliary terms;
real expcdexpc = -expc*dexpc;
real a02 = expc1*a11 + expcdexpc*a10;
real a12 = expc1*a21 + expcdexpc*a20;
real a22 = expc1*a31 + expcdexpc*a30;
real a32 = expc1*a41 + expcdexpc*a40;
// Born radii derivatives of the 2nd reaction potential
// gradient auxiliary terms
real b02 = b11 - (expcr*(a11 + dexpc*a10) + expc*(b11 + dexpcr*a10 + dexpc*b10));
real b12 = b21 - (expcr*(a21 + dexpc*a20) + expc*(b21 + dexpcr*a20 + dexpc*b20));
real b22 = b31 - (expcr*(a31 + dexpc*a30) + expc*(b31 + dexpcr*a30 + dexpc*b30));
// 3rd reaction potential gradient auxiliary terms
expcdexpc = 2*expcdexpc;
real a03 = expc1*a12 + expcdexpc*a11;
real a13 = expc1*a22 + expcdexpc*a21;
real a23 = expc1*a32 + expcdexpc*a31;
expcdexpc = -expc*dexpc*dexpc;
a03 = a03 + expcdexpc*a10;
a13 = a13 + expcdexpc*a20;
a23 = a23 + expcdexpc*a30;
// multiply the auxillary terms by their dieletric functions;
a00 *= fc;
a01 *= fc;
a02 *= fc;
a03 *= fc;
b00 *= fc;
b01 *= fc;
b02 *= fc;
a10 *= fd;
a11 *= fd;
a12 *= fd;
a13 *= fd;
b10 *= fd;
b11 *= fd;
b12 *= fd;
a20 *= fq;
a21 *= fq;
a22 *= fq;
a23 *= fq;
b20 *= fq;
b21 *= fq;
b22 *= fq;
// unweighted reaction potential tensor
#if defined F2
real energy = -a10*atom2.q*(atom1.inducedDipole.x*xr + atom1.inducedDipole.y*yr + atom1.inducedDipole.z*zr);
energy += a10*atom1.q*(atom2.inducedDipole.x*xr + atom2.inducedDipole.y*yr + atom2.inducedDipole.z*zr);
#endif
#if defined F1
real energy = 2*atom1.q*atom2.q*a00;
energy += -a10*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
energy += a10*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
energy += a20*atom2.q*(atom1.quadrupoleXX*xr2 + atom1.quadrupoleYY*yr2 + atom1.quadrupoleZZ*zr2 + 2*(atom1.quadrupoleXY*xr*yr + atom1.quadrupoleXZ*xr*zr + atom1.quadrupoleYZ*yr*zr));
energy += a20*atom1.q*(atom2.quadrupoleXX*xr2 + atom2.quadrupoleYY*yr2 + atom2.quadrupoleZZ*zr2 + 2*(atom2.quadrupoleXY*xr*yr + atom2.quadrupoleXZ*xr*zr + atom2.quadrupoleYZ*yr*zr));
#endif
// Born radii derivs of unweighted reaction potential tensor
#if defined B1
real dsumdrB1 = 2*(atom1.q*atom2.q*b00);
dsumdrB1 -= b10*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
dsumdrB1 += b10*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
#endif
#if defined B2
real dsumdrB2 = -b10*atom2.q*(sxi*xr + syi*yr + szi*zr);
dsumdrB2 += b10*atom1.q*(sxk*xr + syk*yr + szk*zr);
#endif
#if defined B1
real gqxx21 = xr*xr;
real gqyy21 = yr*yr;
real gqzz21 = zr*zr;
real gqxy21 = xr*yr;
real gqxz21 = xr*zr;
real gqyz21 = yr*zr;
dsumdrB1 += b20*atom2.q*(atom1.quadrupoleXX*gqxx21 + atom1.quadrupoleYY*gqyy21 + atom1.quadrupoleZZ*gqzz21 + 2*(atom1.quadrupoleXY*gqxy21 + atom1.quadrupoleXZ*gqxz21 + atom1.quadrupoleYZ*gqyz21));
dsumdrB1 += b20*atom1.q*(atom2.quadrupoleXX*gqxx21 + atom2.quadrupoleYY*gqyy21 + atom2.quadrupoleZZ*gqzz21 + 2*(atom2.quadrupoleXY*gqxy21 + atom2.quadrupoleXZ*gqxz21 + atom2.quadrupoleYZ*gqyz21));
#endif
#if defined F1
energy += a01*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
energy -= a01*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
real factor = a01*2*atom1.q*atom2.q;
real dedx = factor*xr;
real dedy = factor*yr;
real dedz = factor*zr;
#endif
#if defined F2
energy += a01*atom1.q*(atom2.inducedDipole.x*xr + atom2.inducedDipole.y*yr + atom2.inducedDipole.z*zr);
energy -= a01*atom2.q*(atom1.inducedDipole.x*xr + atom1.inducedDipole.y*yr + atom1.inducedDipole.z*zr);
#endif
#if defined F1 || defined F2 || defined T1 || defined T2
real gux2 = a10 + xr*xr*a11;
real gux3 = xr*yr*a11;
real gux4 = xr*zr*a11;
real guy3 = a10 + yr*yr*a11;
real guy4 = yr*zr*a11;
real guz4 = a10 + zr*zr*a11;
#if defined T1
real guy2 = gux3;
real guz2 = gux4;
real guz3 = guy4;
#endif
#if defined T2
real fid1 = sxk*gux2 + syk*gux3 + szk*gux4;
real fid2 = sxk*gux3 + syk*guy3 + szk*guy4;
real fid3 = sxk*gux4 + syk*guy4 + szk*guz4;
real trqi1 = atom1.dipole.y*fid3 - atom1.dipole.z*fid2;
real trqi2 = atom1.dipole.z*fid1 - atom1.dipole.x*fid3;
real trqi3 = atom1.dipole.x*fid2 - atom1.dipole.y*fid1;
#endif
#if defined F1
energy -= 2*(atom1.dipole.x*(atom2.dipole.x*gux2 + atom2.dipole.y*gux3 + atom2.dipole.z*gux4) +
atom1.dipole.y*(atom2.dipole.x*gux3 + atom2.dipole.y*guy3 + atom2.dipole.z*guy4) +
atom1.dipole.z*(atom2.dipole.x*gux4 + atom2.dipole.y*guy4 + atom2.dipole.z*guz4));
dedx -= atom2.q*(atom1.dipole.x*gux2 + atom1.dipole.y*gux3 + atom1.dipole.z*gux4);
dedx += atom1.q*(atom2.dipole.x*gux2 + atom2.dipole.y*gux3 + atom2.dipole.z*gux4);
dedy -= atom2.q*(atom1.dipole.x*gux3 + atom1.dipole.y*guy3 + atom1.dipole.z*guy4);
dedy += atom1.q*(atom2.dipole.x*gux3 + atom2.dipole.y*guy3 + atom2.dipole.z*guy4);
dedz -= atom2.q*(atom1.dipole.x*gux4 + atom1.dipole.y*guy4 + atom1.dipole.z*guz4);
dedz += atom1.q*(atom2.dipole.x*gux4 + atom2.dipole.y*guy4 + atom2.dipole.z*guz4);
#endif
#if defined F2
energy -= 2*(
atom1.dipole.x*(atom2.inducedDipole.x*gux2 + atom2.inducedDipole.y*gux3 + atom2.inducedDipole.z*gux4) +
atom1.dipole.y*(atom2.inducedDipole.x*gux3 + atom2.inducedDipole.y*guy3 + atom2.inducedDipole.z*guy4) +
atom1.dipole.z*(atom2.inducedDipole.x*gux4 + atom2.inducedDipole.y*guy4 + atom2.inducedDipole.z*guz4) +
atom2.dipole.x*(atom1.inducedDipole.x*gux2 + atom1.inducedDipole.y*gux3 + atom1.inducedDipole.z*gux4) +
atom2.dipole.y*(atom1.inducedDipole.x*gux3 + atom1.inducedDipole.y*guy3 + atom1.inducedDipole.z*guy4) +
atom2.dipole.z*(atom1.inducedDipole.x*gux4 + atom1.inducedDipole.y*guy4 + atom1.inducedDipole.z*guz4));
real dpdx = atom1.q*(sxk*gux2 + syk*gux3 + szk*gux4);
dpdx -= atom2.q*(sxi*gux2 + syi*gux3 + szi*gux4);
real dpdy = atom1.q*(sxk*gux3 + syk*guy3 + szk*guy4);
dpdy -= atom2.q*(sxi*gux3 + syi*guy3 + szi*guy4);
real dpdz = atom1.q*(sxk*gux4 + syk*guy4 + szk*guz4);
dpdz -= atom2.q*(sxi*gux4 + syi*guy4 + szi*guz4);
#endif
real gqxx2 = xr*(2*a20 + xr*xr*a21);
real gqxx3 = yr*xr*xr*a21;
real gqxx4 = zr*xr*xr*a21;
real gqyy2 = xr*yr*yr*a21;
real gqyy3 = yr*(2*a20 + yr*yr*a21);
real gqyy4 = zr*yr*yr*a21;
real gqzz2 = xr*zr*zr*a21;
real gqzz3 = yr*zr*zr*a21;
real gqzz4 = zr*(2*a20 + zr*zr*a21);
real gqxy2 = yr*(a20 + xr*xr*a21);
real gqxy3 = xr*(a20 + yr*yr*a21);
real gqxy4 = zr*xr*yr*a21;
real gqxz2 = zr*(a20 + xr*xr*a21);
real gqxz4 = xr*(a20 + zr*zr*a21);
real gqyz3 = zr*(a20 + yr*yr*a21);
real gqyz4 = yr*(a20 + zr*zr*a21);
#if defined T1 || defined T2
real gqxz3 = gqxy4;
real gqyz2 = gqxy4;
#endif
#if defined F1
energy += atom2.dipole.x*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4)) +
atom2.dipole.y*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3)) +
atom2.dipole.z*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
energy -= atom1.dipole.x*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4)) +
atom1.dipole.y*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3)) +
atom1.dipole.z*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
dedx += atom2.q*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4));
dedx += atom1.q*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4));
dedy += atom2.q*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3));
dedy += atom1.q*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3));
dedz += atom2.q*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
dedz += atom1.q*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
#endif
#if defined F2
energy += atom2.inducedDipole.x*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4)) +
atom2.inducedDipole.y*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3)) +
atom2.inducedDipole.z*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
energy -= atom1.inducedDipole.x*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4)) +
atom1.inducedDipole.y*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3)) +
atom1.inducedDipole.z*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
#endif
#endif
// Born derivs of the unweighted reaction potential gradient tensor
#if defined B1
dsumdrB1 += b01*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
dsumdrB1 -= b01*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
#endif
#if defined B2
dsumdrB2 += b01*atom1.q*(sxk*xr+ syk*yr + szk*zr);
dsumdrB2 -= b01*atom2.q*(sxi*xr+ syi*yr + szi*zr);
#endif
#if defined B1 || defined B2
real gux22 = b10 + xr2*b11;
real gux23 = xr*yr*b11;
real gux24 = xr*zr*b11;
real guy22 = gux23;
real guy23 = b10 + yr2*b11;
real guy24 = yr*zr*b11;
real guz22 = gux24;
real guz23 = guy24;
real guz24 = b10 + zr2*b11;
#if defined B1
dsumdrB1 -= 2*(atom1.dipole.x*(atom2.dipole.x*gux22 + atom2.dipole.y*guy22 + atom2.dipole.z*guz22) +
atom1.dipole.y*(atom2.dipole.x*gux23 + atom2.dipole.y*guy23 + atom2.dipole.z*guz23) +
atom1.dipole.z*(atom2.dipole.x*gux24 + atom2.dipole.y*guy24 + atom2.dipole.z*guz24));
#endif
#if defined B2
dsumdrB2 -= 2*(atom1.dipole.x*(sxk*gux22 + syk*guy22 + szk*guz22) +
atom1.dipole.y*(sxk*gux23 + syk*guy23 + szk*guz23) +
atom1.dipole.z*(sxk*gux24 + syk*guy24 + szk*guz24) +
atom2.dipole.x*(sxi*gux22 + syi*guy22 + szi*guz22) +
atom2.dipole.y*(sxi*gux23 + syi*guy23 + szi*guz23) +
atom2.dipole.z*(sxi*gux24 + syi*guy24 + szi*guz24));
#ifndef DIRECT_POLARIZATION
dsumdrB2 -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux22 + atom2.inducedDipolePolar.y*gux23 + atom2.inducedDipolePolar.z*gux24)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy22 + atom2.inducedDipolePolar.y*guy23 + atom2.inducedDipolePolar.z*guy24)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz22 + atom2.inducedDipolePolar.y*guz23 + atom2.inducedDipolePolar.z*guz24)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux22 + atom1.inducedDipolePolar.y*gux23 + atom1.inducedDipolePolar.z*gux24)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy22 + atom1.inducedDipolePolar.y*guy23 + atom1.inducedDipolePolar.z*guy24)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz22 + atom1.inducedDipolePolar.y*guz23 + atom1.inducedDipolePolar.z*guz24));
#endif
#endif
real gqxx22 = xr*(2*b20 + xr2*b21);
real gqxx23 = yr*xr2*b21;
real gqxx24 = zr*xr2*b21;
real gqyy22 = xr*yr2*b21;
real gqyy23 = yr*(2*b20 + yr2*b21);
real gqyy24 = zr*yr2*b21;
real gqzz22 = xr*zr2*b21;
real gqzz23 = yr*zr2*b21;
real gqzz24 = zr*(2*b20 + zr2*b21);
real gqxy22 = yr*(b20 + xr2*b21);
real gqxy23 = xr*(b20 + yr2*b21);
real gqxy24 = zr*xr*yr*b21;
real gqxz22 = zr*(b20 + xr2*b21);
real gqxz23 = gqxy24;
real gqxz24 = xr*(b20 + zr2*b21);
real gqyz22 = gqxy24;
real gqyz23 = zr*(b20 + yr2*b21);
real gqyz24 = yr*(b20 + zr2*b21);
#if defined B1
dsumdrB1 += atom2.dipole.x*(atom1.quadrupoleXX*gqxx22 + atom1.quadrupoleYY*gqyy22 + atom1.quadrupoleZZ*gqzz22 + 2*(atom1.quadrupoleXY*gqxy22 + atom1.quadrupoleXZ*gqxz22 + atom1.quadrupoleYZ*gqyz22)) +
atom2.dipole.y*(atom1.quadrupoleXX*gqxx23 + atom1.quadrupoleYY*gqyy23 + atom1.quadrupoleZZ*gqzz23 + 2*(atom1.quadrupoleXY*gqxy23 + atom1.quadrupoleXZ*gqxz23 + atom1.quadrupoleYZ*gqyz23)) +
atom2.dipole.z*(atom1.quadrupoleXX*gqxx24 + atom1.quadrupoleYY*gqyy24 + atom1.quadrupoleZZ*gqzz24 + 2*(atom1.quadrupoleXY*gqxy24 + atom1.quadrupoleXZ*gqxz24 + atom1.quadrupoleYZ*gqyz24));
dsumdrB1 -= atom1.dipole.x*(atom2.quadrupoleXX*gqxx22 + atom2.quadrupoleYY*gqyy22 + atom2.quadrupoleZZ*gqzz22 + 2*(atom2.quadrupoleXY*gqxy22 + atom2.quadrupoleXZ*gqxz22 + atom2.quadrupoleYZ*gqyz22)) +
atom1.dipole.y*(atom2.quadrupoleXX*gqxx23 + atom2.quadrupoleYY*gqyy23 + atom2.quadrupoleZZ*gqzz23 + 2*(atom2.quadrupoleXY*gqxy23 + atom2.quadrupoleXZ*gqxz23 + atom2.quadrupoleYZ*gqyz23)) +
atom1.dipole.z*(atom2.quadrupoleXX*gqxx24 + atom2.quadrupoleYY*gqyy24 + atom2.quadrupoleZZ*gqzz24 + 2*(atom2.quadrupoleXY*gqxy24 + atom2.quadrupoleXZ*gqxz24 + atom2.quadrupoleYZ*gqyz24));
#endif
#if defined B2
dsumdrB2 += sxk*(atom1.quadrupoleXX*gqxx22 + atom1.quadrupoleYY*gqyy22 + atom1.quadrupoleZZ*gqzz22 + 2*(atom1.quadrupoleXY*gqxy22 + atom1.quadrupoleXZ*gqxz22 + atom1.quadrupoleYZ*gqyz22)) +
syk*(atom1.quadrupoleXX*gqxx23 + atom1.quadrupoleYY*gqyy23 + atom1.quadrupoleZZ*gqzz23 + 2*(atom1.quadrupoleXY*gqxy23 + atom1.quadrupoleXZ*gqxz23 + atom1.quadrupoleYZ*gqyz23)) +
szk*(atom1.quadrupoleXX*gqxx24 + atom1.quadrupoleYY*gqyy24 + atom1.quadrupoleZZ*gqzz24 + 2*(atom1.quadrupoleXY*gqxy24 + atom1.quadrupoleXZ*gqxz24 + atom1.quadrupoleYZ*gqyz24));
dsumdrB2 -= sxi*(atom2.quadrupoleXX*gqxx22 + atom2.quadrupoleYY*gqyy22 + atom2.quadrupoleZZ*gqzz22 + 2*(atom2.quadrupoleXY*gqxy22 + atom2.quadrupoleXZ*gqxz22 + atom2.quadrupoleYZ*gqyz22)) +
syi*(atom2.quadrupoleXX*gqxx23 + atom2.quadrupoleYY*gqyy23 + atom2.quadrupoleZZ*gqzz23 + 2*(atom2.quadrupoleXY*gqxy23 + atom2.quadrupoleXZ*gqxz23 + atom2.quadrupoleYZ*gqyz23)) +
szi*(atom2.quadrupoleXX*gqxx24 + atom2.quadrupoleYY*gqyy24 + atom2.quadrupoleZZ*gqzz24 + 2*(atom2.quadrupoleXY*gqxy24 + atom2.quadrupoleXZ*gqxz24 + atom2.quadrupoleYZ*gqyz24));
#endif
#endif
// unweighted 2nd reaction potential gradient tensor;
#if defined F1 || defined F2 || defined T1
real gc5 = a01 + xr2*a02;
real gc6 = xr*yr*a02;
real gc7 = xr*zr*a02;
real gc8 = a01 + yr2*a02;
real gc9 = yr*zr*a02;
real gc10 = a01 + zr2*a02;
#if defined F1
energy += atom1.q*(atom2.quadrupoleXX*gc5 + atom2.quadrupoleYY*gc8 + atom2.quadrupoleZZ*gc10 + 2*(atom2.quadrupoleXY*gc6 + atom2.quadrupoleXZ*gc7 + atom2.quadrupoleYZ*gc9));
energy += atom2.q*(atom1.quadrupoleXX*gc5 + atom1.quadrupoleYY*gc8 + atom1.quadrupoleZZ*gc10 + 2*(atom1.quadrupoleXY*gc6 + atom1.quadrupoleXZ*gc7 + atom1.quadrupoleYZ*gc9));
dedx += atom1.q*(atom2.dipole.x*gc5 + atom2.dipole.y*gc6 + atom2.dipole.z*gc7);
dedx -= atom2.q*(atom1.dipole.x*gc5 + atom1.dipole.y*gc6 + atom1.dipole.z*gc7);
dedy += atom1.q*(atom2.dipole.x*gc6 + atom2.dipole.y*gc8 + atom2.dipole.z*gc9);
dedy -= atom2.q*(atom1.dipole.x*gc6 + atom1.dipole.y*gc8 + atom1.dipole.z*gc9);
dedz += atom1.q*(atom2.dipole.x*gc7 + atom2.dipole.y*gc9 + atom2.dipole.z*gc10);
dedz -= atom2.q*(atom1.dipole.x*gc7 + atom1.dipole.y*gc9 + atom1.dipole.z*gc10);
#endif
#if defined F2
dpdx += atom1.q*(sxk*gc5 + syk*gc6 + szk*gc7);
dpdx -= atom2.q*(sxi*gc5 + syi*gc6 + szi*gc7);
dpdy += atom1.q*(sxk*gc6 + syk*gc8 + szk*gc9);
dpdy -= atom2.q*(sxi*gc6 + syi*gc8 + szi*gc9);
dpdz += atom1.q*(sxk*gc7 + syk*gc9 + szk*gc10);
dpdz -= atom2.q*(sxi*gc7 + syi*gc9 + szi*gc10);
#endif
#endif
#if defined F1 || defined F2 || defined T1 || defined T2
real gux5 = xr*(3*a11 + xr2*a12);
real gux6 = yr*(a11 + xr2*a12);
real gux7 = zr*(a11 + xr2*a12);
real gux8 = xr*(a11 + yr2*a12);
real gux9 = zr*xr*yr*a12;
real gux10 = xr*(a11 + zr2*a12);
real guy5 = yr*(a11 + xr2*a12);
real guy6 = xr*(a11 + yr2*a12);
real guy7 = gux9;
real guy8 = yr*(3*a11 + yr2*a12);
real guy9 = zr*(a11 + yr2*a12);
real guy10 = yr*(a11 + zr2*a12);
real guz5 = zr*(a11 + xr2*a12);
real guz6 = gux9;
real guz7 = xr*(a11 + zr2*a12);
real guz8 = zr*(a11 + yr2*a12);
real guz9 = yr*(a11 + zr2*a12);
real guz10 = zr*(3*a11 + zr2*a12);
#if defined F1
energy -= atom1.dipole.x*(atom2.quadrupoleXX*gux5 + atom2.quadrupoleYY*gux8 + atom2.quadrupoleZZ*gux10 + 2*(atom2.quadrupoleXY*gux6 + atom2.quadrupoleXZ*gux7 + atom2.quadrupoleYZ*gux9)) +
atom1.dipole.y*(atom2.quadrupoleXX*guy5 + atom2.quadrupoleYY*guy8 + atom2.quadrupoleZZ*guy10 + 2*(atom2.quadrupoleXY*guy6 + atom2.quadrupoleXZ*guy7 + atom2.quadrupoleYZ*guy9)) +
atom1.dipole.z*(atom2.quadrupoleXX*guz5 + atom2.quadrupoleYY*guz8 + atom2.quadrupoleZZ*guz10 + 2*(atom2.quadrupoleXY*guz6 + atom2.quadrupoleXZ*guz7 + atom2.quadrupoleYZ*guz9));
energy += atom2.dipole.x*(atom1.quadrupoleXX*gux5 + atom1.quadrupoleYY*gux8 + atom1.quadrupoleZZ*gux10 + 2*(atom1.quadrupoleXY*gux6 + atom1.quadrupoleXZ*gux7 + atom1.quadrupoleYZ*gux9)) +
atom2.dipole.y*(atom1.quadrupoleXX*guy5 + atom1.quadrupoleYY*guy8 + atom1.quadrupoleZZ*guy10 + 2*(atom1.quadrupoleXY*guy6 + atom1.quadrupoleXZ*guy7 + atom1.quadrupoleYZ*guy9)) +
atom2.dipole.z*(atom1.quadrupoleXX*guz5 + atom1.quadrupoleYY*guz8 + atom1.quadrupoleZZ*guz10 + 2*(atom1.quadrupoleXY*guz6 + atom1.quadrupoleXZ*guz7 + atom1.quadrupoleYZ*guz9));
dedx -= 2*(atom1.dipole.x*(atom2.dipole.x*gux5 + atom2.dipole.y*guy5 + atom2.dipole.z*guz5) +
atom1.dipole.y*(atom2.dipole.x*gux6 + atom2.dipole.y*guy6 + atom2.dipole.z*guz6) +
atom1.dipole.z*(atom2.dipole.x*gux7 + atom2.dipole.y*guy7 + atom2.dipole.z*guz7));
dedy -= 2*(atom1.dipole.x*(atom2.dipole.x*gux6 + atom2.dipole.y*guy6 + atom2.dipole.z*guz6) +
atom1.dipole.y*(atom2.dipole.x*gux8 + atom2.dipole.y*guy8 + atom2.dipole.z*guz8) +
atom1.dipole.z*(atom2.dipole.x*gux9 + atom2.dipole.y*guy9 + atom2.dipole.z*guz9));
dedz -= 2*(atom1.dipole.x*(atom2.dipole.x*gux7 + atom2.dipole.y*guy7 + atom2.dipole.z*guz7) +
atom1.dipole.y*(atom2.dipole.x*gux9 + atom2.dipole.y*guy9 + atom2.dipole.z*guz9) +
atom1.dipole.z*(atom2.dipole.x*gux10 + atom2.dipole.y*guy10 + atom2.dipole.z*guz10));
#endif
#if defined F2
energy -= atom1.inducedDipole.x*(atom2.quadrupoleXX*gux5 + atom2.quadrupoleYY*gux8 + atom2.quadrupoleZZ*gux10 + 2*(atom2.quadrupoleXY*gux6 + atom2.quadrupoleXZ*gux7 + atom2.quadrupoleYZ*gux9)) +
atom1.inducedDipole.y*(atom2.quadrupoleXX*guy5 + atom2.quadrupoleYY*guy8 + atom2.quadrupoleZZ*guy10 + 2*(atom2.quadrupoleXY*guy6 + atom2.quadrupoleXZ*guy7 + atom2.quadrupoleYZ*guy9)) +
atom1.inducedDipole.z*(atom2.quadrupoleXX*guz5 + atom2.quadrupoleYY*guz8 + atom2.quadrupoleZZ*guz10 + 2*(atom2.quadrupoleXY*guz6 + atom2.quadrupoleXZ*guz7 + atom2.quadrupoleYZ*guz9));
energy += atom2.inducedDipole.x*(atom1.quadrupoleXX*gux5 + atom1.quadrupoleYY*gux8 + atom1.quadrupoleZZ*gux10 + 2*(atom1.quadrupoleXY*gux6 + atom1.quadrupoleXZ*gux7 + atom1.quadrupoleYZ*gux9)) +
atom2.inducedDipole.y*(atom1.quadrupoleXX*guy5 + atom1.quadrupoleYY*guy8 + atom1.quadrupoleZZ*guy10 + 2*(atom1.quadrupoleXY*guy6 + atom1.quadrupoleXZ*guy7 + atom1.quadrupoleYZ*guy9)) +
atom2.inducedDipole.z*(atom1.quadrupoleXX*guz5 + atom1.quadrupoleYY*guz8 + atom1.quadrupoleZZ*guz10 + 2*(atom1.quadrupoleXY*guz6 + atom1.quadrupoleXZ*guz7 + atom1.quadrupoleYZ*guz9));
dpdx -= 2*(atom1.dipole.x*(sxk*gux5 + syk*guy5 + szk*guz5) + atom1.dipole.y*(sxk*gux6 + syk*guy6 + szk*guz6) + atom1.dipole.z*(sxk*gux7 + syk*guy7 + szk*guz7) +
atom2.dipole.x*(sxi*gux5 + syi*guy5 + szi*guz5) + atom2.dipole.y*(sxi*gux6 + syi*guy6 + szi*guz6) + atom2.dipole.z*(sxi*gux7 + syi*guy7 + szi*guz7));
dpdy -= 2*(atom1.dipole.x*(sxk*gux6 + syk*guy6 + szk*guz6) + atom1.dipole.y*(sxk*gux8 + syk*guy8 + szk*guz8) + atom1.dipole.z*(sxk*gux9 + syk*guy9 + szk*guz9) +
atom2.dipole.x*(sxi*gux6 + syi*guy6 + szi*guz6) + atom2.dipole.y*(sxi*gux8 + syi*guy8 + szi*guz8) + atom2.dipole.z*(sxi*gux9 + syi*guy9 + szi*guz9));
dpdz -= 2*(atom1.dipole.x*(sxk*gux7 + syk*guy7 + szk*guz7) + atom1.dipole.y*(sxk*gux9 + syk*guy9 + szk*guz9) + atom1.dipole.z*(sxk*gux10 + syk*guy10 + szk*guz10) +
atom2.dipole.x*(sxi*gux7 + syi*guy7 + szi*guz7) + atom2.dipole.y*(sxi*gux9 + syi*guy9 + szi*guz9) + atom2.dipole.z*(sxi*gux10 + syi*guy10 + szi*guz10));
#ifndef DIRECT_POLARIZATION
dpdx -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux5 + atom2.inducedDipolePolar.y*gux6 + atom2.inducedDipolePolar.z*gux7)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy5 + atom2.inducedDipolePolar.y*guy6 + atom2.inducedDipolePolar.z*guy7)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz5 + atom2.inducedDipolePolar.y*guz6 + atom2.inducedDipolePolar.z*guz7)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux5 + atom1.inducedDipolePolar.y*gux6 + atom1.inducedDipolePolar.z*gux7)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy5 + atom1.inducedDipolePolar.y*guy6 + atom1.inducedDipolePolar.z*guy7)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz5 + atom1.inducedDipolePolar.y*guz6 + atom1.inducedDipolePolar.z*guz7));
dpdy -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux6 + atom2.inducedDipolePolar.y*gux8 + atom2.inducedDipolePolar.z*gux9)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy6 + atom2.inducedDipolePolar.y*guy8 + atom2.inducedDipolePolar.z*guy9)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz6 + atom2.inducedDipolePolar.y*guz8 + atom2.inducedDipolePolar.z*guz9)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux6 + atom1.inducedDipolePolar.y*gux8 + atom1.inducedDipolePolar.z*gux9)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy6 + atom1.inducedDipolePolar.y*guy8 + atom1.inducedDipolePolar.z*guy9)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz6 + atom1.inducedDipolePolar.y*guz8 + atom1.inducedDipolePolar.z*guz9));
dpdz -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux7 + atom2.inducedDipolePolar.y*gux9 + atom2.inducedDipolePolar.z*gux10)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy7 + atom2.inducedDipolePolar.y*guy9 + atom2.inducedDipolePolar.z*guy10)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz7 + atom2.inducedDipolePolar.y*guz9 + atom2.inducedDipolePolar.z*guz10)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux7 + atom1.inducedDipolePolar.y*gux9 + atom1.inducedDipolePolar.z*gux10)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy7 + atom1.inducedDipolePolar.y*guy9 + atom1.inducedDipolePolar.z*guy10)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz7 + atom1.inducedDipolePolar.y*guz9 + atom1.inducedDipolePolar.z*guz10));
#endif
#endif
#endif
plugins/amoeba/platforms/cuda/src/kernels/gkPairForce.cu → plugins/amoeba/platforms/cuda/src/kernels/gkPairForce2.cu
View file @ 59b69776
/**
* This defines three different closely related functions, depending on which constant (F1, T1, or T3) is defined.
*/
#if defined F1
__device__ void computeOneInteractionF1(AtomData2& atom1, volatile AtomData2& atom2, real& outputEnergy, real3& force) {
#elif defined F2
__device__ void computeOneInteractionF2(AtomData2& atom1, volatile AtomData2& atom2, real& outputEnergy, real3& force) {
#elif defined T1
__device__ void computeOneInteractionT1(AtomData2& atom1, volatile AtomData2& atom2, real3& torque) {
#elif defined T2
__device__ void computeOneInteractionT2(AtomData2& atom1, volatile AtomData2& atom2, real3& torque) {
#elif defined B1 && defined B2
__device__ void computeOneInteractionB1B2(AtomData2& atom1, volatile AtomData2& atom2) {
#endif
const real fc = EPSILON_FACTOR*GK_FC;
const real fd = EPSILON_FACTOR*GK_FD;
const real fq = EPSILON_FACTOR*GK_FQ;
#if defined F2 || defined B2
real sxi = atom1.inducedDipole.x + atom1.inducedDipolePolar.x;
real syi = atom1.inducedDipole.y + atom1.inducedDipolePolar.y;
real szi = atom1.inducedDipole.z + atom1.inducedDipolePolar.z;
#endif
#if defined F2 || defined T2 || defined B2
real sxk = atom2.inducedDipole.x + atom2.inducedDipolePolar.x;
real syk = atom2.inducedDipole.y + atom2.inducedDipolePolar.y;
real szk = atom2.inducedDipole.z + atom2.inducedDipolePolar.z;
#endif
// decide whether to compute the current interaction;
real xr = atom2.pos.x - atom1.pos.x;
real yr = atom2.pos.y - atom1.pos.y;
real zr = atom2.pos.z - atom1.pos.z;
real xr2 = xr*xr;
real yr2 = yr*yr;
real zr2 = zr*zr;
real r2 = xr2 + yr2 + zr2;
real rb2 = atom1.bornRadius*atom2.bornRadius;
real expterm = EXP(-r2/(GK_C*rb2));
real expc = expterm/GK_C;
real expcr = r2*expterm/(GK_C*GK_C*rb2*rb2);
real dexpc = -2 / (GK_C*rb2);
real dexpcr = 2 / (GK_C*rb2*rb2);
real dgfdr = 0.5f*expterm*(1 + r2/(rb2*GK_C));
real gf2 = 1 / (r2 + rb2*expterm);
real gf = SQRT(gf2);
real gf3 = gf2*gf;
real gf5 = gf3*gf2;
real gf7 = gf5*gf2;
real gf9 = gf7*gf2;
real gf11 = gf9*gf2;
// reaction potential auxiliary terms;
real a00 = gf;
real a10 = -gf3;
real a20 = 3*gf5;
real a30 = -15*gf7;
real a40 = 105*gf9;
real a50 = -945*gf11;
// Born radii derivatives of reaction potential auxiliary terms;
real b00 = dgfdr*a10;
real b10 = dgfdr*a20;
real b20 = dgfdr*a30;
real b30 = dgfdr*a40;
real b40 = dgfdr*a50;
// reaction potential gradient auxiliary terms;
real expc1 = 1 - expc;
real a01 = expc1*a10;
real a11 = expc1*a20;
real a21 = expc1*a30;
real a31 = expc1*a40;
real a41 = expc1*a50;
// Born radii derivs of reaction potential gradient auxiliary terms;
real b01 = b10 - expcr*a10 - expc*b10;
real b11 = b20 - expcr*a20 - expc*b20;
real b21 = b30 - expcr*a30 - expc*b30;
real b31 = b40 - expcr*a40 - expc*b40;
// 2nd reaction potential gradient auxiliary terms;
real expcdexpc = -expc*dexpc;
real a02 = expc1*a11 + expcdexpc*a10;
real a12 = expc1*a21 + expcdexpc*a20;
real a22 = expc1*a31 + expcdexpc*a30;
real a32 = expc1*a41 + expcdexpc*a40;
// Born radii derivatives of the 2nd reaction potential
// gradient auxiliary terms
real b02 = b11 - (expcr*(a11 + dexpc*a10) + expc*(b11 + dexpcr*a10 + dexpc*b10));
real b12 = b21 - (expcr*(a21 + dexpc*a20) + expc*(b21 + dexpcr*a20 + dexpc*b20));
real b22 = b31 - (expcr*(a31 + dexpc*a30) + expc*(b31 + dexpcr*a30 + dexpc*b30));
// 3rd reaction potential gradient auxiliary terms
expcdexpc = 2*expcdexpc;
real a03 = expc1*a12 + expcdexpc*a11;
real a13 = expc1*a22 + expcdexpc*a21;
real a23 = expc1*a32 + expcdexpc*a31;
expcdexpc = -expc*dexpc*dexpc;
a03 = a03 + expcdexpc*a10;
a13 = a13 + expcdexpc*a20;
a23 = a23 + expcdexpc*a30;
// multiply the auxillary terms by their dieletric functions;
a00 *= fc;
a01 *= fc;
a02 *= fc;
a03 *= fc;
b00 *= fc;
b01 *= fc;
b02 *= fc;
a10 *= fd;
a11 *= fd;
a12 *= fd;
a13 *= fd;
b10 *= fd;
b11 *= fd;
b12 *= fd;
a20 *= fq;
a21 *= fq;
a22 *= fq;
a23 *= fq;
b20 *= fq;
b21 *= fq;
b22 *= fq;
// unweighted reaction potential tensor
#if defined F2
real energy = -a10*atom2.q*(atom1.inducedDipole.x*xr + atom1.inducedDipole.y*yr + atom1.inducedDipole.z*zr);
energy += a10*atom1.q*(atom2.inducedDipole.x*xr + atom2.inducedDipole.y*yr + atom2.inducedDipole.z*zr);
#endif
#if defined F1
real energy = 2*atom1.q*atom2.q*a00;
energy += -a10*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
energy += a10*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
energy += a20*atom2.q*(atom1.quadrupoleXX*xr2 + atom1.quadrupoleYY*yr2 + atom1.quadrupoleZZ*zr2 + 2*(atom1.quadrupoleXY*xr*yr + atom1.quadrupoleXZ*xr*zr + atom1.quadrupoleYZ*yr*zr));
energy += a20*atom1.q*(atom2.quadrupoleXX*xr2 + atom2.quadrupoleYY*yr2 + atom2.quadrupoleZZ*zr2 + 2*(atom2.quadrupoleXY*xr*yr + atom2.quadrupoleXZ*xr*zr + atom2.quadrupoleYZ*yr*zr));
#endif
// Born radii derivs of unweighted reaction potential tensor
#if defined B1
real dsumdrB1 = 2*(atom1.q*atom2.q*b00);
dsumdrB1 -= b10*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
dsumdrB1 += b10*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
#endif
#if defined B2
real dsumdrB2 = -b10*atom2.q*(sxi*xr + syi*yr + szi*zr);
dsumdrB2 += b10*atom1.q*(sxk*xr + syk*yr + szk*zr);
#endif
#if defined B1
real gqxx21 = xr*xr;
real gqyy21 = yr*yr;
real gqzz21 = zr*zr;
real gqxy21 = xr*yr;
real gqxz21 = xr*zr;
real gqyz21 = yr*zr;
dsumdrB1 += b20*atom2.q*(atom1.quadrupoleXX*gqxx21 + atom1.quadrupoleYY*gqyy21 + atom1.quadrupoleZZ*gqzz21 + 2*(atom1.quadrupoleXY*gqxy21 + atom1.quadrupoleXZ*gqxz21 + atom1.quadrupoleYZ*gqyz21));
dsumdrB1 += b20*atom1.q*(atom2.quadrupoleXX*gqxx21 + atom2.quadrupoleYY*gqyy21 + atom2.quadrupoleZZ*gqzz21 + 2*(atom2.quadrupoleXY*gqxy21 + atom2.quadrupoleXZ*gqxz21 + atom2.quadrupoleYZ*gqyz21));
#endif
#if defined F1
energy += a01*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
energy -= a01*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
real factor = a01*2*atom1.q*atom2.q;
real dedx = factor*xr;
real dedy = factor*yr;
real dedz = factor*zr;
#endif
#if defined F2
energy += a01*atom1.q*(atom2.inducedDipole.x*xr + atom2.inducedDipole.y*yr + atom2.inducedDipole.z*zr);
energy -= a01*atom2.q*(atom1.inducedDipole.x*xr + atom1.inducedDipole.y*yr + atom1.inducedDipole.z*zr);
#endif
#if defined F1 || defined F2 || defined T1 || defined T2
real gux2 = a10 + xr*xr*a11;
real gux3 = xr*yr*a11;
real gux4 = xr*zr*a11;
real guy3 = a10 + yr*yr*a11;
real guy4 = yr*zr*a11;
real guz4 = a10 + zr*zr*a11;
#if defined T1
real guy2 = gux3;
real guz2 = gux4;
real guz3 = guy4;
#endif
#if defined T2
real fid1 = sxk*gux2 + syk*gux3 + szk*gux4;
real fid2 = sxk*gux3 + syk*guy3 + szk*guy4;
real fid3 = sxk*gux4 + syk*guy4 + szk*guz4;
real trqi1 = atom1.dipole.y*fid3 - atom1.dipole.z*fid2;
real trqi2 = atom1.dipole.z*fid1 - atom1.dipole.x*fid3;
real trqi3 = atom1.dipole.x*fid2 - atom1.dipole.y*fid1;
#endif
#if defined F1
energy -= 2*(atom1.dipole.x*(atom2.dipole.x*gux2 + atom2.dipole.y*gux3 + atom2.dipole.z*gux4) +
atom1.dipole.y*(atom2.dipole.x*gux3 + atom2.dipole.y*guy3 + atom2.dipole.z*guy4) +
atom1.dipole.z*(atom2.dipole.x*gux4 + atom2.dipole.y*guy4 + atom2.dipole.z*guz4));
dedx -= atom2.q*(atom1.dipole.x*gux2 + atom1.dipole.y*gux3 + atom1.dipole.z*gux4);
dedx += atom1.q*(atom2.dipole.x*gux2 + atom2.dipole.y*gux3 + atom2.dipole.z*gux4);
dedy -= atom2.q*(atom1.dipole.x*gux3 + atom1.dipole.y*guy3 + atom1.dipole.z*guy4);
dedy += atom1.q*(atom2.dipole.x*gux3 + atom2.dipole.y*guy3 + atom2.dipole.z*guy4);
dedz -= atom2.q*(atom1.dipole.x*gux4 + atom1.dipole.y*guy4 + atom1.dipole.z*guz4);
dedz += atom1.q*(atom2.dipole.x*gux4 + atom2.dipole.y*guy4 + atom2.dipole.z*guz4);
#endif
#if defined F2
energy -= 2*(
atom1.dipole.x*(atom2.inducedDipole.x*gux2 + atom2.inducedDipole.y*gux3 + atom2.inducedDipole.z*gux4) +
atom1.dipole.y*(atom2.inducedDipole.x*gux3 + atom2.inducedDipole.y*guy3 + atom2.inducedDipole.z*guy4) +
atom1.dipole.z*(atom2.inducedDipole.x*gux4 + atom2.inducedDipole.y*guy4 + atom2.inducedDipole.z*guz4) +
atom2.dipole.x*(atom1.inducedDipole.x*gux2 + atom1.inducedDipole.y*gux3 + atom1.inducedDipole.z*gux4) +
atom2.dipole.y*(atom1.inducedDipole.x*gux3 + atom1.inducedDipole.y*guy3 + atom1.inducedDipole.z*guy4) +
atom2.dipole.z*(atom1.inducedDipole.x*gux4 + atom1.inducedDipole.y*guy4 + atom1.inducedDipole.z*guz4));
real dpdx = atom1.q*(sxk*gux2 + syk*gux3 + szk*gux4);
dpdx -= atom2.q*(sxi*gux2 + syi*gux3 + szi*gux4);
real dpdy = atom1.q*(sxk*gux3 + syk*guy3 + szk*guy4);
dpdy -= atom2.q*(sxi*gux3 + syi*guy3 + szi*guy4);
real dpdz = atom1.q*(sxk*gux4 + syk*guy4 + szk*guz4);
dpdz -= atom2.q*(sxi*gux4 + syi*guy4 + szi*guz4);
#endif
real gqxx2 = xr*(2*a20 + xr*xr*a21);
real gqxx3 = yr*xr*xr*a21;
real gqxx4 = zr*xr*xr*a21;
real gqyy2 = xr*yr*yr*a21;
real gqyy3 = yr*(2*a20 + yr*yr*a21);
real gqyy4 = zr*yr*yr*a21;
real gqzz2 = xr*zr*zr*a21;
real gqzz3 = yr*zr*zr*a21;
real gqzz4 = zr*(2*a20 + zr*zr*a21);
real gqxy2 = yr*(a20 + xr*xr*a21);
real gqxy3 = xr*(a20 + yr*yr*a21);
real gqxy4 = zr*xr*yr*a21;
real gqxz2 = zr*(a20 + xr*xr*a21);
real gqxz4 = xr*(a20 + zr*zr*a21);
real gqyz3 = zr*(a20 + yr*yr*a21);
real gqyz4 = yr*(a20 + zr*zr*a21);
#if defined T1 || defined T2
real gqxz3 = gqxy4;
real gqyz2 = gqxy4;
#endif
#if defined F1
energy += atom2.dipole.x*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4)) +
atom2.dipole.y*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3)) +
atom2.dipole.z*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
energy -= atom1.dipole.x*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4)) +
atom1.dipole.y*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3)) +
atom1.dipole.z*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
dedx += atom2.q*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4));
dedx += atom1.q*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4));
dedy += atom2.q*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3));
dedy += atom1.q*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3));
dedz += atom2.q*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
dedz += atom1.q*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
#endif
#if defined F2
energy += atom2.inducedDipole.x*(atom1.quadrupoleXX*gqxx2 + atom1.quadrupoleYY*gqyy2 + atom1.quadrupoleZZ*gqzz2 + 2*(atom1.quadrupoleXY*gqxy2 + atom1.quadrupoleXZ*gqxz2 + atom1.quadrupoleYZ*gqxy4)) +
atom2.inducedDipole.y*(atom1.quadrupoleXX*gqxx3 + atom1.quadrupoleYY*gqyy3 + atom1.quadrupoleZZ*gqzz3 + 2*(atom1.quadrupoleXY*gqxy3 + atom1.quadrupoleXZ*gqxy4 + atom1.quadrupoleYZ*gqyz3)) +
atom2.inducedDipole.z*(atom1.quadrupoleXX*gqxx4 + atom1.quadrupoleYY*gqyy4 + atom1.quadrupoleZZ*gqzz4 + 2*(atom1.quadrupoleXY*gqxy4 + atom1.quadrupoleXZ*gqxz4 + atom1.quadrupoleYZ*gqyz4));
energy -= atom1.inducedDipole.x*(atom2.quadrupoleXX*gqxx2 + atom2.quadrupoleYY*gqyy2 + atom2.quadrupoleZZ*gqzz2 + 2*(atom2.quadrupoleXY*gqxy2 + atom2.quadrupoleXZ*gqxz2 + atom2.quadrupoleYZ*gqxy4)) +
atom1.inducedDipole.y*(atom2.quadrupoleXX*gqxx3 + atom2.quadrupoleYY*gqyy3 + atom2.quadrupoleZZ*gqzz3 + 2*(atom2.quadrupoleXY*gqxy3 + atom2.quadrupoleXZ*gqxy4 + atom2.quadrupoleYZ*gqyz3)) +
atom1.inducedDipole.z*(atom2.quadrupoleXX*gqxx4 + atom2.quadrupoleYY*gqyy4 + atom2.quadrupoleZZ*gqzz4 + 2*(atom2.quadrupoleXY*gqxy4 + atom2.quadrupoleXZ*gqxz4 + atom2.quadrupoleYZ*gqyz4));
#endif
#endif
// Born derivs of the unweighted reaction potential gradient tensor
#if defined B1
dsumdrB1 += b01*atom1.q*(atom2.dipole.x*xr + atom2.dipole.y*yr + atom2.dipole.z*zr);
dsumdrB1 -= b01*atom2.q*(atom1.dipole.x*xr + atom1.dipole.y*yr + atom1.dipole.z*zr);
#endif
#if defined B2
dsumdrB2 += b01*atom1.q*(sxk*xr+ syk*yr + szk*zr);
dsumdrB2 -= b01*atom2.q*(sxi*xr+ syi*yr + szi*zr);
#endif
#if defined B1 || defined B2
real gux22 = b10 + xr2*b11;
real gux23 = xr*yr*b11;
real gux24 = xr*zr*b11;
real guy22 = gux23;
real guy23 = b10 + yr2*b11;
real guy24 = yr*zr*b11;
real guz22 = gux24;
real guz23 = guy24;
real guz24 = b10 + zr2*b11;
#if defined B1
dsumdrB1 -= 2*(atom1.dipole.x*(atom2.dipole.x*gux22 + atom2.dipole.y*guy22 + atom2.dipole.z*guz22) +
atom1.dipole.y*(atom2.dipole.x*gux23 + atom2.dipole.y*guy23 + atom2.dipole.z*guz23) +
atom1.dipole.z*(atom2.dipole.x*gux24 + atom2.dipole.y*guy24 + atom2.dipole.z*guz24));
#endif
#if defined B2
dsumdrB2 -= 2*(atom1.dipole.x*(sxk*gux22 + syk*guy22 + szk*guz22) +
atom1.dipole.y*(sxk*gux23 + syk*guy23 + szk*guz23) +
atom1.dipole.z*(sxk*gux24 + syk*guy24 + szk*guz24) +
atom2.dipole.x*(sxi*gux22 + syi*guy22 + szi*guz22) +
atom2.dipole.y*(sxi*gux23 + syi*guy23 + szi*guz23) +
atom2.dipole.z*(sxi*gux24 + syi*guy24 + szi*guz24));
#ifndef DIRECT_POLARIZATION
dsumdrB2 -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux22 + atom2.inducedDipolePolar.y*gux23 + atom2.inducedDipolePolar.z*gux24)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy22 + atom2.inducedDipolePolar.y*guy23 + atom2.inducedDipolePolar.z*guy24)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz22 + atom2.inducedDipolePolar.y*guz23 + atom2.inducedDipolePolar.z*guz24)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux22 + atom1.inducedDipolePolar.y*gux23 + atom1.inducedDipolePolar.z*gux24)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy22 + atom1.inducedDipolePolar.y*guy23 + atom1.inducedDipolePolar.z*guy24)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz22 + atom1.inducedDipolePolar.y*guz23 + atom1.inducedDipolePolar.z*guz24));
#endif
#endif
real gqxx22 = xr*(2*b20 + xr2*b21);
real gqxx23 = yr*xr2*b21;
real gqxx24 = zr*xr2*b21;
real gqyy22 = xr*yr2*b21;
real gqyy23 = yr*(2*b20 + yr2*b21);
real gqyy24 = zr*yr2*b21;
real gqzz22 = xr*zr2*b21;
real gqzz23 = yr*zr2*b21;
real gqzz24 = zr*(2*b20 + zr2*b21);
real gqxy22 = yr*(b20 + xr2*b21);
real gqxy23 = xr*(b20 + yr2*b21);
real gqxy24 = zr*xr*yr*b21;
real gqxz22 = zr*(b20 + xr2*b21);
real gqxz23 = gqxy24;
real gqxz24 = xr*(b20 + zr2*b21);
real gqyz22 = gqxy24;
real gqyz23 = zr*(b20 + yr2*b21);
real gqyz24 = yr*(b20 + zr2*b21);
#if defined B1
dsumdrB1 += atom2.dipole.x*(atom1.quadrupoleXX*gqxx22 + atom1.quadrupoleYY*gqyy22 + atom1.quadrupoleZZ*gqzz22 + 2*(atom1.quadrupoleXY*gqxy22 + atom1.quadrupoleXZ*gqxz22 + atom1.quadrupoleYZ*gqyz22)) +
atom2.dipole.y*(atom1.quadrupoleXX*gqxx23 + atom1.quadrupoleYY*gqyy23 + atom1.quadrupoleZZ*gqzz23 + 2*(atom1.quadrupoleXY*gqxy23 + atom1.quadrupoleXZ*gqxz23 + atom1.quadrupoleYZ*gqyz23)) +
atom2.dipole.z*(atom1.quadrupoleXX*gqxx24 + atom1.quadrupoleYY*gqyy24 + atom1.quadrupoleZZ*gqzz24 + 2*(atom1.quadrupoleXY*gqxy24 + atom1.quadrupoleXZ*gqxz24 + atom1.quadrupoleYZ*gqyz24));
dsumdrB1 -= atom1.dipole.x*(atom2.quadrupoleXX*gqxx22 + atom2.quadrupoleYY*gqyy22 + atom2.quadrupoleZZ*gqzz22 + 2*(atom2.quadrupoleXY*gqxy22 + atom2.quadrupoleXZ*gqxz22 + atom2.quadrupoleYZ*gqyz22)) +
atom1.dipole.y*(atom2.quadrupoleXX*gqxx23 + atom2.quadrupoleYY*gqyy23 + atom2.quadrupoleZZ*gqzz23 + 2*(atom2.quadrupoleXY*gqxy23 + atom2.quadrupoleXZ*gqxz23 + atom2.quadrupoleYZ*gqyz23)) +
atom1.dipole.z*(atom2.quadrupoleXX*gqxx24 + atom2.quadrupoleYY*gqyy24 + atom2.quadrupoleZZ*gqzz24 + 2*(atom2.quadrupoleXY*gqxy24 + atom2.quadrupoleXZ*gqxz24 + atom2.quadrupoleYZ*gqyz24));
#endif
#if defined B2
dsumdrB2 += sxk*(atom1.quadrupoleXX*gqxx22 + atom1.quadrupoleYY*gqyy22 + atom1.quadrupoleZZ*gqzz22 + 2*(atom1.quadrupoleXY*gqxy22 + atom1.quadrupoleXZ*gqxz22 + atom1.quadrupoleYZ*gqyz22)) +
syk*(atom1.quadrupoleXX*gqxx23 + atom1.quadrupoleYY*gqyy23 + atom1.quadrupoleZZ*gqzz23 + 2*(atom1.quadrupoleXY*gqxy23 + atom1.quadrupoleXZ*gqxz23 + atom1.quadrupoleYZ*gqyz23)) +
szk*(atom1.quadrupoleXX*gqxx24 + atom1.quadrupoleYY*gqyy24 + atom1.quadrupoleZZ*gqzz24 + 2*(atom1.quadrupoleXY*gqxy24 + atom1.quadrupoleXZ*gqxz24 + atom1.quadrupoleYZ*gqyz24));
dsumdrB2 -= sxi*(atom2.quadrupoleXX*gqxx22 + atom2.quadrupoleYY*gqyy22 + atom2.quadrupoleZZ*gqzz22 + 2*(atom2.quadrupoleXY*gqxy22 + atom2.quadrupoleXZ*gqxz22 + atom2.quadrupoleYZ*gqyz22)) +
syi*(atom2.quadrupoleXX*gqxx23 + atom2.quadrupoleYY*gqyy23 + atom2.quadrupoleZZ*gqzz23 + 2*(atom2.quadrupoleXY*gqxy23 + atom2.quadrupoleXZ*gqxz23 + atom2.quadrupoleYZ*gqyz23)) +
szi*(atom2.quadrupoleXX*gqxx24 + atom2.quadrupoleYY*gqyy24 + atom2.quadrupoleZZ*gqzz24 + 2*(atom2.quadrupoleXY*gqxy24 + atom2.quadrupoleXZ*gqxz24 + atom2.quadrupoleYZ*gqyz24));
#endif
#endif
// unweighted 2nd reaction potential gradient tensor;
#if defined F1 || defined F2 || defined T1
real gc5 = a01 + xr2*a02;
real gc6 = xr*yr*a02;
real gc7 = xr*zr*a02;
real gc8 = a01 + yr2*a02;
real gc9 = yr*zr*a02;
real gc10 = a01 + zr2*a02;
#if defined F1
energy += atom1.q*(atom2.quadrupoleXX*gc5 + atom2.quadrupoleYY*gc8 + atom2.quadrupoleZZ*gc10 + 2*(atom2.quadrupoleXY*gc6 + atom2.quadrupoleXZ*gc7 + atom2.quadrupoleYZ*gc9));
energy += atom2.q*(atom1.quadrupoleXX*gc5 + atom1.quadrupoleYY*gc8 + atom1.quadrupoleZZ*gc10 + 2*(atom1.quadrupoleXY*gc6 + atom1.quadrupoleXZ*gc7 + atom1.quadrupoleYZ*gc9));
dedx += atom1.q*(atom2.dipole.x*gc5 + atom2.dipole.y*gc6 + atom2.dipole.z*gc7);
dedx -= atom2.q*(atom1.dipole.x*gc5 + atom1.dipole.y*gc6 + atom1.dipole.z*gc7);
dedy += atom1.q*(atom2.dipole.x*gc6 + atom2.dipole.y*gc8 + atom2.dipole.z*gc9);
dedy -= atom2.q*(atom1.dipole.x*gc6 + atom1.dipole.y*gc8 + atom1.dipole.z*gc9);
dedz += atom1.q*(atom2.dipole.x*gc7 + atom2.dipole.y*gc9 + atom2.dipole.z*gc10);
dedz -= atom2.q*(atom1.dipole.x*gc7 + atom1.dipole.y*gc9 + atom1.dipole.z*gc10);
#endif
#if defined F2
dpdx += atom1.q*(sxk*gc5 + syk*gc6 + szk*gc7);
dpdx -= atom2.q*(sxi*gc5 + syi*gc6 + szi*gc7);
dpdy += atom1.q*(sxk*gc6 + syk*gc8 + szk*gc9);
dpdy -= atom2.q*(sxi*gc6 + syi*gc8 + szi*gc9);
dpdz += atom1.q*(sxk*gc7 + syk*gc9 + szk*gc10);
dpdz -= atom2.q*(sxi*gc7 + syi*gc9 + szi*gc10);
#endif
#endif
#if defined F1 || defined F2 || defined T1 || defined T2
real gux5 = xr*(3*a11 + xr2*a12);
real gux6 = yr*(a11 + xr2*a12);
real gux7 = zr*(a11 + xr2*a12);
real gux8 = xr*(a11 + yr2*a12);
real gux9 = zr*xr*yr*a12;
real gux10 = xr*(a11 + zr2*a12);
real guy5 = yr*(a11 + xr2*a12);
real guy6 = xr*(a11 + yr2*a12);
real guy7 = gux9;
real guy8 = yr*(3*a11 + yr2*a12);
real guy9 = zr*(a11 + yr2*a12);
real guy10 = yr*(a11 + zr2*a12);
real guz5 = zr*(a11 + xr2*a12);
real guz6 = gux9;
real guz7 = xr*(a11 + zr2*a12);
real guz8 = zr*(a11 + yr2*a12);
real guz9 = yr*(a11 + zr2*a12);
real guz10 = zr*(3*a11 + zr2*a12);
#if defined F1
energy -= atom1.dipole.x*(atom2.quadrupoleXX*gux5 + atom2.quadrupoleYY*gux8 + atom2.quadrupoleZZ*gux10 + 2*(atom2.quadrupoleXY*gux6 + atom2.quadrupoleXZ*gux7 + atom2.quadrupoleYZ*gux9)) +
atom1.dipole.y*(atom2.quadrupoleXX*guy5 + atom2.quadrupoleYY*guy8 + atom2.quadrupoleZZ*guy10 + 2*(atom2.quadrupoleXY*guy6 + atom2.quadrupoleXZ*guy7 + atom2.quadrupoleYZ*guy9)) +
atom1.dipole.z*(atom2.quadrupoleXX*guz5 + atom2.quadrupoleYY*guz8 + atom2.quadrupoleZZ*guz10 + 2*(atom2.quadrupoleXY*guz6 + atom2.quadrupoleXZ*guz7 + atom2.quadrupoleYZ*guz9));
energy += atom2.dipole.x*(atom1.quadrupoleXX*gux5 + atom1.quadrupoleYY*gux8 + atom1.quadrupoleZZ*gux10 + 2*(atom1.quadrupoleXY*gux6 + atom1.quadrupoleXZ*gux7 + atom1.quadrupoleYZ*gux9)) +
atom2.dipole.y*(atom1.quadrupoleXX*guy5 + atom1.quadrupoleYY*guy8 + atom1.quadrupoleZZ*guy10 + 2*(atom1.quadrupoleXY*guy6 + atom1.quadrupoleXZ*guy7 + atom1.quadrupoleYZ*guy9)) +
atom2.dipole.z*(atom1.quadrupoleXX*guz5 + atom1.quadrupoleYY*guz8 + atom1.quadrupoleZZ*guz10 + 2*(atom1.quadrupoleXY*guz6 + atom1.quadrupoleXZ*guz7 + atom1.quadrupoleYZ*guz9));
dedx -= 2*(atom1.dipole.x*(atom2.dipole.x*gux5 + atom2.dipole.y*guy5 + atom2.dipole.z*guz5) +
atom1.dipole.y*(atom2.dipole.x*gux6 + atom2.dipole.y*guy6 + atom2.dipole.z*guz6) +
atom1.dipole.z*(atom2.dipole.x*gux7 + atom2.dipole.y*guy7 + atom2.dipole.z*guz7));
dedy -= 2*(atom1.dipole.x*(atom2.dipole.x*gux6 + atom2.dipole.y*guy6 + atom2.dipole.z*guz6) +
atom1.dipole.y*(atom2.dipole.x*gux8 + atom2.dipole.y*guy8 + atom2.dipole.z*guz8) +
atom1.dipole.z*(atom2.dipole.x*gux9 + atom2.dipole.y*guy9 + atom2.dipole.z*guz9));
dedz -= 2*(atom1.dipole.x*(atom2.dipole.x*gux7 + atom2.dipole.y*guy7 + atom2.dipole.z*guz7) +
atom1.dipole.y*(atom2.dipole.x*gux9 + atom2.dipole.y*guy9 + atom2.dipole.z*guz9) +
atom1.dipole.z*(atom2.dipole.x*gux10 + atom2.dipole.y*guy10 + atom2.dipole.z*guz10));
#endif
#if defined F2
energy -= atom1.inducedDipole.x*(atom2.quadrupoleXX*gux5 + atom2.quadrupoleYY*gux8 + atom2.quadrupoleZZ*gux10 + 2*(atom2.quadrupoleXY*gux6 + atom2.quadrupoleXZ*gux7 + atom2.quadrupoleYZ*gux9)) +
atom1.inducedDipole.y*(atom2.quadrupoleXX*guy5 + atom2.quadrupoleYY*guy8 + atom2.quadrupoleZZ*guy10 + 2*(atom2.quadrupoleXY*guy6 + atom2.quadrupoleXZ*guy7 + atom2.quadrupoleYZ*guy9)) +
atom1.inducedDipole.z*(atom2.quadrupoleXX*guz5 + atom2.quadrupoleYY*guz8 + atom2.quadrupoleZZ*guz10 + 2*(atom2.quadrupoleXY*guz6 + atom2.quadrupoleXZ*guz7 + atom2.quadrupoleYZ*guz9));
energy += atom2.inducedDipole.x*(atom1.quadrupoleXX*gux5 + atom1.quadrupoleYY*gux8 + atom1.quadrupoleZZ*gux10 + 2*(atom1.quadrupoleXY*gux6 + atom1.quadrupoleXZ*gux7 + atom1.quadrupoleYZ*gux9)) +
atom2.inducedDipole.y*(atom1.quadrupoleXX*guy5 + atom1.quadrupoleYY*guy8 + atom1.quadrupoleZZ*guy10 + 2*(atom1.quadrupoleXY*guy6 + atom1.quadrupoleXZ*guy7 + atom1.quadrupoleYZ*guy9)) +
atom2.inducedDipole.z*(atom1.quadrupoleXX*guz5 + atom1.quadrupoleYY*guz8 + atom1.quadrupoleZZ*guz10 + 2*(atom1.quadrupoleXY*guz6 + atom1.quadrupoleXZ*guz7 + atom1.quadrupoleYZ*guz9));
dpdx -= 2*(atom1.dipole.x*(sxk*gux5 + syk*guy5 + szk*guz5) + atom1.dipole.y*(sxk*gux6 + syk*guy6 + szk*guz6) + atom1.dipole.z*(sxk*gux7 + syk*guy7 + szk*guz7) +
atom2.dipole.x*(sxi*gux5 + syi*guy5 + szi*guz5) + atom2.dipole.y*(sxi*gux6 + syi*guy6 + szi*guz6) + atom2.dipole.z*(sxi*gux7 + syi*guy7 + szi*guz7));
dpdy -= 2*(atom1.dipole.x*(sxk*gux6 + syk*guy6 + szk*guz6) + atom1.dipole.y*(sxk*gux8 + syk*guy8 + szk*guz8) + atom1.dipole.z*(sxk*gux9 + syk*guy9 + szk*guz9) +
atom2.dipole.x*(sxi*gux6 + syi*guy6 + szi*guz6) + atom2.dipole.y*(sxi*gux8 + syi*guy8 + szi*guz8) + atom2.dipole.z*(sxi*gux9 + syi*guy9 + szi*guz9));
dpdz -= 2*(atom1.dipole.x*(sxk*gux7 + syk*guy7 + szk*guz7) + atom1.dipole.y*(sxk*gux9 + syk*guy9 + szk*guz9) + atom1.dipole.z*(sxk*gux10 + syk*guy10 + szk*guz10) +
atom2.dipole.x*(sxi*gux7 + syi*guy7 + szi*guz7) + atom2.dipole.y*(sxi*gux9 + syi*guy9 + szi*guz9) + atom2.dipole.z*(sxi*gux10 + syi*guy10 + szi*guz10));
#ifndef DIRECT_POLARIZATION
dpdx -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux5 + atom2.inducedDipolePolar.y*gux6 + atom2.inducedDipolePolar.z*gux7)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy5 + atom2.inducedDipolePolar.y*guy6 + atom2.inducedDipolePolar.z*guy7)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz5 + atom2.inducedDipolePolar.y*guz6 + atom2.inducedDipolePolar.z*guz7)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux5 + atom1.inducedDipolePolar.y*gux6 + atom1.inducedDipolePolar.z*gux7)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy5 + atom1.inducedDipolePolar.y*guy6 + atom1.inducedDipolePolar.z*guy7)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz5 + atom1.inducedDipolePolar.y*guz6 + atom1.inducedDipolePolar.z*guz7));
dpdy -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux6 + atom2.inducedDipolePolar.y*gux8 + atom2.inducedDipolePolar.z*gux9)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy6 + atom2.inducedDipolePolar.y*guy8 + atom2.inducedDipolePolar.z*guy9)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz6 + atom2.inducedDipolePolar.y*guz8 + atom2.inducedDipolePolar.z*guz9)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux6 + atom1.inducedDipolePolar.y*gux8 + atom1.inducedDipolePolar.z*gux9)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy6 + atom1.inducedDipolePolar.y*guy8 + atom1.inducedDipolePolar.z*guy9)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz6 + atom1.inducedDipolePolar.y*guz8 + atom1.inducedDipolePolar.z*guz9));
dpdz -= 2*(atom1.inducedDipole.x*(atom2.inducedDipolePolar.x*gux7 + atom2.inducedDipolePolar.y*gux9 + atom2.inducedDipolePolar.z*gux10)
+ atom1.inducedDipole.y*(atom2.inducedDipolePolar.x*guy7 + atom2.inducedDipolePolar.y*guy9 + atom2.inducedDipolePolar.z*guy10)
+ atom1.inducedDipole.z*(atom2.inducedDipolePolar.x*guz7 + atom2.inducedDipolePolar.y*guz9 + atom2.inducedDipolePolar.z*guz10)
+ atom2.inducedDipole.x*(atom1.inducedDipolePolar.x*gux7 + atom1.inducedDipolePolar.y*gux9 + atom1.inducedDipolePolar.z*gux10)
+ atom2.inducedDipole.y*(atom1.inducedDipolePolar.x*guy7 + atom1.inducedDipolePolar.y*guy9 + atom1.inducedDipolePolar.z*guy10)
+ atom2.inducedDipole.z*(atom1.inducedDipolePolar.x*guz7 + atom1.inducedDipolePolar.y*guz9 + atom1.inducedDipolePolar.z*guz10));
#endif
#endif
#endif
#if defined F1 || defined F2 || defined T1
real gqxx5 = 2*a20 + xr2*(5*a21 + xr2*a22);
......
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