diff --git a/src/BiInts/README.rst b/src/BiInts/README.rst index e71ab5ba..343dbcb1 100644 --- a/src/BiInts/README.rst +++ b/src/BiInts/README.rst @@ -36,7 +36,7 @@ Documentation integral of the AO basis or (ij|kl) i(r1) j(r1) 1/r12 k(r2) l(r2) -`ao_bielec_integral_schwartz `_ +`ao_bielec_integral_schwartz `_ Needed to compuet Schwartz inequalities `ao_bielec_integrals_in_map `_ @@ -46,48 +46,48 @@ Documentation `compute_ao_bielec_integrals `_ Compute AO 1/r12 integrals for all i and fixed j,k,l -`eri `_ +`eri `_ ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) -`general_primitive_integral `_ +`general_primitive_integral `_ Computes the integral where p,q,r,s are Gaussian primitives -`give_polynom_mult_center_x `_ +`give_polynom_mult_center_x `_ subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw : I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) -`i_x1_new `_ +`i_x1_new `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult `_ +`i_x1_pol_mult `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a1 `_ +`i_x1_pol_mult_a1 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_a2 `_ +`i_x1_pol_mult_a2 `_ recursive function involved in the bielectronic integral -`i_x1_pol_mult_recurs `_ +`i_x1_pol_mult_recurs `_ recursive function involved in the bielectronic integral -`i_x2_new `_ +`i_x2_new `_ recursive function involved in the bielectronic integral -`i_x2_pol_mult `_ +`i_x2_pol_mult `_ recursive function involved in the bielectronic integral -`integrale_new `_ +`integrale_new `_ calculate the integral of the polynom :: I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q) between ( 0 ; 1) -`n_pt_sup `_ +`n_pt_sup `_ Returns the upper boundary of the degree of the polynom involved in the bielctronic integral : Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) @@ -158,14 +158,20 @@ Documentation `add_integrals_to_map `_ Adds integrals to tha MO map according to some bitmask -`mo_bielec_integral_jj `_ - Transform Bi-electronic integrals and +`mo_bielec_integral_jj `_ + mo_bielec_integral_jj(i,j) = J_ij + mo_bielec_integral_jj_exchange(i,j) = J_ij + mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_anti `_ - Transform Bi-electronic integrals and +`mo_bielec_integral_jj_anti `_ + mo_bielec_integral_jj(i,j) = J_ij + mo_bielec_integral_jj_exchange(i,j) = J_ij + mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij -`mo_bielec_integral_jj_exchange `_ - Transform Bi-electronic integrals and +`mo_bielec_integral_jj_exchange `_ + mo_bielec_integral_jj(i,j) = J_ij + mo_bielec_integral_jj_exchange(i,j) = J_ij + mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij `mo_bielec_integrals_in_map `_ If True, the map of MO bielectronic integrals is provided