org.jscience.chemistry.quantum.integral.Integrals
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java.lang.Object
public final class Integrals
The equations herein are based upon:
'Gaussian Expansion Methods for Molecular Orbitals.' H. Taketa,
S. Huzinaga, and K. O-ohata. H. Phys. Soc. Japan, 21,
2313, 1966. [THO paper].
and PyQuante ( http://pyquante.sf.net ).
| Method Summary | |
|---|---|
static double |
binomial(int i,
int j)
the binomial coefficient |
static double |
binomialPrefactor(int s,
int ia,
int ib,
double xpa,
double xpb)
From Augspurger and Dykstra |
static double |
computeFGamma(int m,
double x)
Incomplete gamma function |
static double[] |
constructAArray(int l1,
int l2,
double pa,
double pb,
double cp,
double gamma)
"THO eq. 2.18 and 3.1 |
static double |
constructATerm(int i,
int r,
int u,
int l1,
int l2,
double pax,
double pbx,
double cpx,
double gamma)
the A term "THO eq. 2.18 |
static double[] |
constructBArray(int l1,
int l2,
int l3,
int l4,
double p,
double a,
double b,
double q,
double c,
double d,
double g1,
double g2,
double delta)
Construct B array. |
static double |
constructBTerm(int i1,
int i2,
int r1,
int r2,
int u,
int l1,
int l2,
int l3,
int l4,
double px,
double ax,
double bx,
double qx,
double cx,
double dx,
double gamma1,
double gamma2,
double delta)
Construct the B term THO eq. 2.22 |
static double |
coulomb(ContractedGaussian a,
ContractedGaussian b,
ContractedGaussian c,
ContractedGaussian d)
2E coulomb interactions between 4 contracted Gaussians |
static double |
coulombRepulsion(Point3D a,
double aNorm,
Power aPower,
double aAlpha,
Point3D b,
double bNorm,
Power bPower,
double bAlpha,
Point3D c,
double cNorm,
Power cPower,
double cAlpha,
Point3D d,
double dNorm,
Power dPower,
double dAlpha)
coulomb repulsion term |
static double |
functionB(int i,
int l1,
int l2,
double p,
double a,
double b,
int r,
double g)
the function B, taken from PyQuante |
static double |
functionB0(int i,
int r,
double g)
the function B0, taken from PyQuante |
static double |
gammaIncomplete(double a,
double x)
Incomple gamma function gamma() computed from Numerical Recipes routine gammp. |
static double |
gammln(double x)
Numerical recipes, section 6.1 |
static Point3D |
gaussianProductCenter(double alpha1,
Point3D a,
double alpha2,
Point3D b)
the gaussian product theorem |
static int |
ijkl2intindex(int i,
int j,
int k,
int l)
Indexing (i,j,k,l) into long array. |
static double |
kinetic(double alpha1,
Power power1,
Point3D a,
double alpha2,
Power power2,
Point3D b)
The Kinetic Energy (KE) componant Taken from THO eq. 2.12 |
static double |
nuclearAttraction(Point3D a,
double norm1,
Power power1,
double alpha1,
Point3D b,
double norm2,
Power power2,
double alpha2,
Point3D c)
The nuclear attraction term. |
static double |
overlap(double alpha1,
Power power,
Point3D a,
double alpha2,
Power power2,
Point3D b)
Overlap matrix element taken form Taken from THO eq. 2.12 |
static double |
overlap1D(int l1,
int l2,
double pax,
double pbx,
double gamma)
1D overlap. |
| Methods inherited from class java.lang.Object |
|---|
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
| Method Detail |
|---|
public static double binomialPrefactor(int s,
int ia,
int ib,
double xpa,
double xpb)
public static double binomial(int i,
int j)
public static double overlap(double alpha1,
Power power,
Point3D a,
double alpha2,
Power power2,
Point3D b)
public static double overlap1D(int l1,
int l2,
double pax,
double pbx,
double gamma)
public static Point3D gaussianProductCenter(double alpha1,
Point3D a,
double alpha2,
Point3D b)
public static double kinetic(double alpha1,
Power power1,
Point3D a,
double alpha2,
Power power2,
Point3D b)
public static double nuclearAttraction(Point3D a,
double norm1,
Power power1,
double alpha1,
Point3D b,
double norm2,
Power power2,
double alpha2,
Point3D c)
public static double[] constructAArray(int l1,
int l2,
double pa,
double pb,
double cp,
double gamma)
public static double constructATerm(int i,
int r,
int u,
int l1,
int l2,
double pax,
double pbx,
double cpx,
double gamma)
public static double coulomb(ContractedGaussian a,
ContractedGaussian b,
ContractedGaussian c,
ContractedGaussian d)
public static double coulombRepulsion(Point3D a,
double aNorm,
Power aPower,
double aAlpha,
Point3D b,
double bNorm,
Power bPower,
double bAlpha,
Point3D c,
double cNorm,
Power cPower,
double cAlpha,
Point3D d,
double dNorm,
Power dPower,
double dAlpha)
public static double[] constructBArray(int l1,
int l2,
int l3,
int l4,
double p,
double a,
double b,
double q,
double c,
double d,
double g1,
double g2,
double delta)
public static double constructBTerm(int i1,
int i2,
int r1,
int r2,
int u,
int l1,
int l2,
int l3,
int l4,
double px,
double ax,
double bx,
double qx,
double cx,
double dx,
double gamma1,
double gamma2,
double delta)
public static double functionB(int i,
int l1,
int l2,
double p,
double a,
double b,
int r,
double g)
public static double functionB0(int i,
int r,
double g)
public static int ijkl2intindex(int i,
int j,
int k,
int l)
public static double computeFGamma(int m,
double x)
public static double gammaIncomplete(double a,
double x)
public static double gammln(double x)
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