File SlaterCondonParameters.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

Enums

enum sc_t

Values:

F0ss

F0pp

F0dd

F0sp

F0sd

F0pd

F2pp

F2dd

F2pd

F4dd

G1sp

G1pd

G2sd

G3pd

R1sppd

R2sdpp

R2sddd

class SlaterCondonParameters

#include <SlaterCondonParameters.h>

This class is the container for the Slater-Condon parameters.

Public Functions

SlaterCondonParameters()

void setElement(Utils::ElementType element)

void setExponents(double es, double ep = 1.0, double ed = 1.0)

void set(sc_t type, double value)

double get(sc_t type) const

void calculate()

Private Functions

unsigned int getIndex(sc_t type) const

double getUlValue(unsigned int l, unsigned int a, unsigned int b, unsigned int c, unsigned int d)

Private Members

Utils::ElementType element_

unsigned int n_[3]

double exp_[3]

std::vector<double> parameters_

std::vector<bool> alreadyGiven_

OneCenterSlaterIntegral Ul_