File MultipoleChargePair.h¶

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

namespace multipole

Enums

enum ChargeDistanceSeparation¶

Values:

d00¶

d01¶

d10¶

d02¶

d20¶

d0s2¶

ds20¶

p11¶

m11¶

p12¶

p21¶

m12¶

m21¶

p1s2¶

ps21¶

m1s2¶

ms21¶

p22¶

m22¶

p2s2¶

ps22¶

m2s2¶

ms22¶

ps2s2¶

ms2s2¶

class MultipoleChargePair

#include <MultipoleChargePair.h>

This class stores the information about the distance between two point charges and about the product of their charges

Public Functions

MultipoleChargePair(const MultipoleCharge &c1, const MultipoleCharge &c2)¶

ChargeDistanceSeparation getXDistance() const¶

ChargeDistanceSeparation getYDistance() const¶

void setChargeProduct(double q)¶

double getChargeProduct() const¶

const MultipoleCharge &firstCharge() const¶

const MultipoleCharge &secondCharge() const¶

Private Functions

void calculateCharges()¶

void calculateDistances()¶

ChargeDistanceSeparation calculateXYDistance(ChargeDistance d1, ChargeDistance d2)¶

Private Members

MultipoleCharge c1_¶

MultipoleCharge c2_¶

ChargeDistanceSeparation dx_¶

ChargeDistanceSeparation dy_¶

double q_¶