File VuvB.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

class VuvB

#include <VuvB.h>

This class returns the \(V_{\mu\nu,B}\) terms needed in semi-empirical methods.

Public Types

using orb_index_t = Global2c2eMatrix::orb_index_t

using orbPair_index_t = Global2c2eMatrix::orbPair_index_t

Public Functions

VuvB(int l1)

template<Utils::derivOrder O>
void calculate(const Eigen::Vector3d &Rab, const ChargeSeparationParameter &D1, const KlopmanParameter &rho1, double pcore, double ZB)

double get(orb_index_t o1, orb_index_t o2) const

double get(orbPair_index_t op1) const

template<Utils::derivativeType O>
Utils::AutomaticDifferentiation::DerivativeType<O> getDerivative(orb_index_t o1, orb_index_t o2) const

Private Members

ChargeSeparationParameter dist1_

ChargeSeparationParameter dist2_

KlopmanParameter rho1_

KlopmanParameter rho2_

Global2c2eMatrix g_

double z_ = {0.0}