35 arma::mat overlap(
const std::vector<bf_t> & basis);
37 arma::mat kinetic(
const std::vector<bf_t> & basis);
39 arma::mat nuclear(
const std::vector<bf_t> & basis,
int Z);
41 arma::mat coulomb(
const std::vector<bf_t> & basis,
const arma::mat & P);
43 arma::mat exchange(
const std::vector<bf_t> & basis,
const arma::mat & P);
46 arma::mat coulomb(
const std::vector<bf_t> & basis,
const std::vector<bf_t> & fitbas,
const arma::mat & P);
49 double normalization(
int n,
double z);
51 double overlap(
int na,
int nb,
double za,
double zb,
int la,
int ma,
int lb,
int mb);
53 inline double overlap(
bf_t i,
bf_t j) {
58 double three_overlap(
int na,
int nc,
int nd,
int la,
int ma,
int lc,
int mc,
int ld,
int md,
double za,
double zc,
double zd);
61 return three_overlap(i.
n,k.
n,l.
n,i.
l,i.
m,k.
l,k.
m,l.
l,l.
m,i.
zeta,k.
zeta,l.
zeta);
66 double kinetic(
int na,
int nb,
double za,
double zb,
int la,
int ma,
int lb,
int mb);
68 double nuclear(
int na,
int nb,
double za,
double zb,
int la,
int ma,
int lb,
int mb);
71 double ERI_unnormalized(
int na,
int nb,
int nc,
int nd,
double za,
double zb,
double zc,
double zd,
int la,
int ma,
int lb,
int mb,
int lc,
int mc,
int ld,
int md);
74 return ERI_unnormalized(i.
n,j.
n,k.
n,l.
n,i.
zeta,j.
zeta,k.
zeta,l.
zeta,i.
l,i.
m,j.
l,j.
m,k.
l,k.
m,l.
l,l.
m);
77 double ERI(
int na,
int nb,
int nc,
int nd,
double za,
double zb,
double zc,
double zd,
int la,
int ma,
int lb,
int mb,
int lc,
int mc,
int ld,
int md);
80 return ERI(i.
n,j.
n,k.
n,l.
n,i.
zeta,j.
zeta,k.
zeta,l.
zeta,i.
l,i.
m,j.
l,j.
m,k.
l,k.
m,l.
l,l.
m);
84 double gaussian_ERI(
int la,
int ma,
int lb,
int mb,
int lc,
int mc,
int ld,
int md,
double za,
double zb,
double zc,
double zd,
int nfit);
87 return gaussian_ERI(i.
l,i.
m,j.
l,j.
m,k.
l,k.
m,l.
l,l.
m,i.
zeta,j.
zeta,k.
zeta,l.
zeta,6);
int l
Angular momentum.
Definition: integrals.h:29
double zeta
Slater exponent.
Definition: integrals.h:27
Basis function.
Definition: integrals.h:23
int n
Primary quantum number.
Definition: integrals.h:25
int m
z component
Definition: integrals.h:31