gxg_integrals_mod.f90 File Reference

Modules
module	gxg_integrals_gbl

Functions/Subroutines
subroutine, public	gxg_integrals_gbl::init_GXG_integrals (cgto_shells, bto_shells, shell_starting_indices, symmetry_data, a, delta_r1)
subroutine, public	gxg_integrals_gbl::GGG_shell_integrals (cgto_shell_a, cgto_shell_b, a, b, starting_index_a, starting_index_b, bbb_column, int_index, integrals)
	Calculates <G_A|G|G_B> integrals for all G functions in the basis. The radial integrals are calculated numerically. The radial grid always extends from one of the atoms (or CGTO centers) to r=a measured from that center. In case at least one of the CGTOs is of target type it is assumed that the function fits inside the R-matrix sphere centered on the CMS. In case all three CGTOs are of continuum type the method ensures that the integral is calculated from the CMS to the actual R-matrix radius so no tail subtraction is necessary.
subroutine, public	gxg_integrals_gbl::GBG_shell_integrals (cgto_shell_a, cgto_shell_b, a, b, starting_index_a, starting_index_b, bbb_column, int_index, integrals)
	Calculates <G_A|B|G_B> integrals for all BTO functions in the basis. The radial integrals are calculated numerically. The radial grid always extends from the CMS to r=a. In case at least one of the CGTOs is of target type it is assumed that the function fits inside the R-matrix sphere centered on the CMS. No tail subtraction is necessary.
subroutine, public	gxg_integrals_gbl::init_G_ECP_G_integrals (cgto_shells, shell_starting_indices, symmetry_data, a, delta_r1)
subroutine, public	gxg_integrals_gbl::ECP_shell_integrals (cgto_shell_a, cgto_shell_b, a, b, starting_index_a, starting_index_b, ecp_column, integrals, int_index)
	Calculates <G_A|ECP|G_B> integrals for a pair of CGTO functions. The radial integrals are calculated numerically. The radial grid always extends from the atoms on which the ECP is centered to r=a measured from that center. In case at least one of the CGTOs is of target type it is assumed that the function fits inside the R-matrix sphere centered on the CMS. In case both CGTOs are of continuum type we assume naturally that the ECPs are fully contained inside the sphere ensuring that the integrand vanished before the boundary.