integral A^2

[Andy Danian Z E]

Hello, Dear Experts' Libcint

Is it possible implement

this integral, with Libcint?

Have nice day!

[Qiming Sun]

int1e_cg_a11_part_sph (int1e_cg_a11_part_cart) computes the integral for r_K/r_K^3 * r_O. You will receive 9 components in the output buffer. They are orderd as K_xO_x, K_xO_y, K_xO_z, ..., K_zO_y, K_zO_z. Before calling the integral function, you may need to set the common gauge origin env[PTR_COMMON_ORIG:PTR_COMMON_ORIG+3] and 1/r origin env[PTR_RINV_ORIG:PTR_RINV_ORIG+3] . Definition of PTR_COMMON_ORIG and PTR_RINV_ORIG can be found https://github.com/sunqm/libcint/blob/master/include/cint.h.in#L29