Functions
	for (int i=0;i< n1;++i)

Variables
BigReal *	dp1 = data1

BigReal *	rp1 = results1

int	j_begin = 0

register BigReal	electEnergy = 0.

register BigReal	virial_xx = 0.

register BigReal	virial_xy = 0.

register BigReal	virial_xz = 0.

register BigReal	virial_yy = 0.

register BigReal	virial_yz = 0.

register BigReal	virial_zz = 0.

virial	xx = virial_xx

virial	xy = virial_xy

virial	xz = virial_xz

virial	yx = virial_xy

virial	yy = virial_yy

virial	yz = virial_yz

virial	zx = virial_xz

virial	zy = virial_yz

virial	zz = virial_zz

Function Documentation

◆ for()

for ( )

Definition at line 34 of file ComputeFullDirectBase.h.

References dp1, electEnergy, j_begin, p_ij_x, p_ij_y, p_ij_z, rp1, virial_xx, virial_xy, virial_xz, virial_yy, virial_yz, and virial_zz.

Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), GridforceLiteGrid::compute_VdV(), DeviceCUDA::initialize(), Sequencer::langevinPiston(), ComputeMgr::recvComputeConsForceMsg(), and ComputeQMMgr::storeQMRes().

   {
     register BigReal p_i_x = *(dp1++);
     register BigReal p_i_y = *(dp1++);
     register BigReal p_i_z = *(dp1++);
     register BigReal kq_i = coulomb * *(dp1++);
     register BigReal f_i_x = 0.;
     register BigReal f_i_y = 0.;
     register BigReal f_i_z = 0.;
     if ( selfmode )
     {
       ++j_begin; data2 += 4; results2 += 3;
     }
     register BigReal *dp2 = data2;
     register BigReal *rp2 = results2;
     register int n2c = n2;
     register int j;
     for( j = j_begin; j<n2c; ++j)
     {
       register BigReal p_ij_x = p_i_x - *(dp2++);
       register BigReal p_ij_y = p_i_y - *(dp2++);
       register BigReal p_ij_z = p_i_z - *(dp2++);
 
 #ifdef FULLDIRECT_PERIODIC
       Vector p_ij(p_ij_x,p_ij_y,p_ij_z);
       p_ij -= ( a1*floor(0.5+b1*p_ij) + a2*floor(0.5+b2*p_ij) + a3*floor(0.5+b3*p_ij) );
       p_ij_x = p_ij.x;
       p_ij_y = p_ij.y;
       p_ij_z = p_ij.z;
 #endif
 
       register BigReal r_1;
       r_1 = 1./sqrt(p_ij_x * p_ij_x + p_ij_y * p_ij_y + p_ij_z * p_ij_z);
       register BigReal f = *(dp2++) * kq_i * r_1;
       electEnergy += f;
       f *= r_1*r_1;
       virial_xx += f * p_ij_x * p_ij_x;
       virial_xy += f * p_ij_x * p_ij_y;
       virial_xz += f * p_ij_x * p_ij_z;
       p_ij_x *= f;
       virial_yy += f * p_ij_y * p_ij_y;
       virial_yz += f * p_ij_y * p_ij_z;
       p_ij_y *= f;
       virial_zz += f * p_ij_z * p_ij_z;
       p_ij_z *= f;
       f_i_x += p_ij_x;
       f_i_y += p_ij_y;
       f_i_z += p_ij_z;
       *(rp2++) -= p_ij_x;
       *(rp2++) -= p_ij_y;
       *(rp2++) -= p_ij_z;
     }
     *(rp1++) += f_i_x;
     *(rp1++) += f_i_y;
     *(rp1++) += f_i_z;
   }