public interface IBasis
Modifier and Type | Method and Description |
---|---|
double |
calcI(int i,
int j,
int k,
int l)
Calculates a two eletron fout center integral
I = <chi_i chi_j | 1/r12 | chi_k chi_l >.
|
double |
calcJ(int i,
int j)
Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.
|
double |
calcS(int i,
int j)
Calculate the overlap integral S = <phi_i|phi_j>.
|
double |
calcV(int i,
int j)
Calculates the potential V = <chi_i | 1/r | chi_j>.
|
double |
getMaxX()
Gets the dimension of the volume, which describes the base.
|
double |
getMaxY()
Gets the dimension of the volume, which describes the base.
|
double |
getMaxZ()
Gets the dimension of the volume, which describes the base.
|
double |
getMinX()
Gets the dimension of the volume, which describes the base.
|
double |
getMinY()
Gets the dimension of the volume, which describes the base.
|
double |
getMinZ()
Gets the dimension of the volume, which describes the base.
|
int |
getSize()
Gets the number of base vectors
|
double |
getValue(int index,
double x,
double y,
double z)
Calculates the function value an (x,y,z).
|
Vector |
getValues(int index,
Matrix x)
Calculates the function values.
|
int getSize()
double getMinX()
double getMaxX()
double getMinY()
double getMaxY()
double getMinZ()
double getMaxZ()
double getValue(int index, double x, double y, double z)
index
- The number of the baseVector getValues(int index, Matrix x)
index
- The number of the basedouble calcS(int i, int j)
i
- Index of the first basej
- Index of the second basedouble calcJ(int i, int j)
i
- Index of the first basej
- Index of the second basedouble calcV(int i, int j)
i
- Index of the first basej
- Index of the second basedouble calcI(int i, int j, int k, int l)
i
- Index of the first basej
- Index of the second basek
- Index of the third basel
- Index of the fourth baseCopyright © 2017. All Rights Reserved.