45 std::vector<prod_gaussian_1d_contr_t>
c;
56 std::vector<prod_gaussian_1d_t>
p;
62 prod_gaussian_1d(
double xa,
double xb,
int la,
int lb,
double zetaa,
double zetab);
69 std::vector<prod_gaussian_1d_t>
get()
const;
103 std::vector<prod_gaussian_3d_contr_t>
c;
114 std::vector<prod_gaussian_3d_t>
p;
123 prod_gaussian_3d(
double xa,
double xb,
double ya,
double yb,
double za,
double zb,
int la,
int lb,
int ma,
int mb,
int na,
int nb,
double zetaa,
double zetab);
137 std::vector<prod_gaussian_3d_t>
get()
const;
143 std::vector<prod_gaussian_3d> compute_product(
const BasisSet & bas,
size_t is,
size_t js);
145 std::vector<prod_gaussian_3d> spherical_transform(
const BasisSet & bas,
size_t is,
size_t js, std::vector<prod_gaussian_3d> & res);
148 std::vector<prod_gaussian_3d> compute_products(
const BasisSet & bas);
int m
y exponent
Definition: bfprod.h:77
double integral() const
Compute the integral over . When has been computed, one can check this against . ...
Definition: bfprod.cpp:352
double zp
z coordinate of center
Definition: bfprod.h:97
Structure for contraction in 1d product.
Definition: bfprod.h:26
Three dimensional product.
Definition: bfprod.h:112
double c
Expansion coefficient.
Definition: bfprod.h:30
std::vector< prod_gaussian_3d_contr_t > c
Contraction.
Definition: bfprod.h:103
std::vector< prod_gaussian_1d_contr_t > c
Contraction.
Definition: bfprod.h:45
double yp
y coordinate of center
Definition: bfprod.h:95
double zeta
Exponent.
Definition: bfprod.h:100
void clean()
Clean out terms with zero contribution.
Definition: bfprod.cpp:343
int m
Exponent in Fourier transform.
Definition: bfprod.h:28
One dimensional product.
Definition: bfprod.h:54
Basis set.
Definition: basis.h:187
int n
z exponent
Definition: bfprod.h:79
int l
x exponent
Definition: bfprod.h:75
Structure for 1d product.
Definition: bfprod.h:39
double zeta
Reduced exponent.
Definition: bfprod.h:43
std::vector< prod_gaussian_3d_t > p
Product Gaussians.
Definition: bfprod.h:114
double xp
Center of product Gaussian.
Definition: bfprod.h:41
Structure for contraction in 3d product.
Definition: bfprod.h:73
std::vector< prod_gaussian_1d_t > p
Product Gaussians.
Definition: bfprod.h:56
Structure for 3d product.
Definition: bfprod.h:91
double c
Contraction coefficient.
Definition: bfprod.h:82
double xp
x coordinate of center
Definition: bfprod.h:93