Searched refs:Nrecip (Results 1 – 3 of 3) sorted by relevance
31 vector3<int> Nrecip; //!< max unit cell indices for reciprocal-space sum member in EwaldPeriodic52 Nrecip[k] = 1+ceil(CoulombKernel::nSigmasPerWidth * R.column(k).length() / (2*M_PI*sigma)); in EwaldPeriodic()56 …eciprocal space sum over %d terms with max indices ", (2*Nrecip[0]+1)*(2*Nrecip[1]+1)*(2*Nrecip[2]… in EwaldPeriodic()57 Nrecip.print(globalLog, " %d "); in EwaldPeriodic()107 for(iG[0]=-Nrecip[0]; iG[0]<=Nrecip[0]; iG[0]++) in energyAndGrad()108 for(iG[1]=-Nrecip[1]; iG[1]<=Nrecip[1]; iG[1]++) in energyAndGrad()109 for(iG[2]=-Nrecip[2]; iG[2]<=Nrecip[2]; iG[2]++) in energyAndGrad()
33 vector3<int> Nrecip; //!< max unit cell indices for reciprocal-space sum member in EwaldSlab54 …Nrecip[k] = (k==iDir) ? 0 : 1+ceil(CoulombKernel::nSigmasPerWidth * R.column(k).length() / (2*M_PI… in EwaldSlab()58 …ciprocal space sums over %d terms with max indices ", (2*Nrecip[0]+1)*(2*Nrecip[1]+1)*(2*Nrecip[2]… in EwaldSlab()59 Nrecip.print(globalLog, " %d "); in EwaldSlab()120 for(iG[0]=-Nrecip[0]; iG[0]<=Nrecip[0]; iG[0]++) in energyAndGrad()121 for(iG[1]=-Nrecip[1]; iG[1]<=Nrecip[1]; iG[1]++) in energyAndGrad()122 for(iG[2]=-Nrecip[2]; iG[2]<=Nrecip[2]; iG[2]++) in energyAndGrad()
134 vector3<int> Nrecip; //!< max unit cell indices for reciprocal-space sum member in EwaldWire155 …Nrecip[k] = (k!=iDir) ? 0 : 1+ceil(CoulombKernel::nSigmasPerWidth * R.column(k).length() / (2*M_PI… in EwaldWire()159 logPrintf("Reciprocal space sums over %d terms with max indices ", Nrecip[iDir]+1); in EwaldWire()160 Nrecip.print(globalLog, " %d "); in EwaldWire()163 cbar_k_sigma.resize(Nrecip[iDir]+1); in EwaldWire()164 minus_cbar_k_sigma_k.resize(Nrecip[iDir]+1); in EwaldWire()167 for(iG[iDir]=0; iG[iDir]<=Nrecip[iDir]; iG[iDir]++) in EwaldWire()237 for(iGz=0; iGz<=Nrecip[iDir]; iGz++) in energyAndGrad()