mp2_ri_libint.F File Reference

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Modules
module	mp2_ri_libint
	Routines to calculate the 3 and 2 center ERI's needed in the RI approximation using libint.

Functions/Subroutines
subroutine, public	mp2_ri_libint::libint_ri_mp2 (dimen, ri_dimen, occupied, natom, mp2_biel, mp2_env, c, kind_of, ri_basis_parameter, ri_basis_info, basis_s0, ri_index_table, qs_env, para_env, lai)
	...
subroutine, public	mp2_ri_libint::read_ri_basis_set (qs_env, ri_basis_parameter, ri_basis_info, natom, nkind, kind_of, ri_index_table, ri_dimen, basis_s0)
	Read the auxiliary basis set for RI approxiamtion.
subroutine, public	mp2_ri_libint::release_ri_basis_set (ri_basis_parameter, basis_s0)
	Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimization)
subroutine, public	mp2_ri_libint::prepare_integral_calc (cell, qs_env, mp2_env, para_env, mp2_potential_parameter, actual_x_data, do_periodic, basis_parameter, max_set, particle_set, natom, kind_of, nsgf_max, primitive_integrals, ee_work, ee_work2, ee_buffer1, ee_buffer2, ee_primitives_tmp, nspins, max_contraction, max_pgf, pgf_list_ij, pgf_list_kl, pgf_product_list, nimages, eps_schwarz, log10_eps_schwarz, private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, radii_pgf, ri_basis_parameter, ri_basis_info)
	...