ai_cartesian_operators.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	ai_cartesian_operators::cartesian_ladder
interface	ai_cartesian_operators::apply_cartesian_1d

Modules
module	ai_cartesian_operators
	Coordinate and basis-center derivative ladders for Cartesian Gaussian integrals. Derivatives act on a basis function with the integral operator held fixed. Electronic-coordinate derivatives have the opposite sign.

Functions/Subroutines
subroutine, public	ai_cartesian_operators::cartesian_ladder_map (lmax, lmin, axis, map, source_lmin)
	Construct base, raised, lowered and degree indices for a Cartesian ladder.
subroutine, public	ai_cartesian_operators::apply_cartesian_operator (la_max, la_min, npgfa, lb_max, lb_min, npgfb, ab, values, right, derivative, exponents, origin)
	Apply a Cartesian operator on either side of a primitive integral block. The input includes one extra shell on both sides. Coordinate multiplication uses the supplied shell-range layout; derivative inputs extend the lowest shell by one on the selected side for lowering. Screened primitive blocks must be zero in the input, including their raised and lowered functions.
subroutine, public	ai_cartesian_operators::cartesian_polynomial_1d (source, values, la_max, lb_max, powers, origin)
	Form requested coordinate powers from separable Cartesian integral tables. Only requested powers are stored. With the origin on A, each power is a direct shift of the bra degree; other origins use the binomial expansion.