ai_contraction_sphi.F File Reference

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

Go to the source code of this file.

Modules
module	ai_contraction_sphi
	Contraction of integrals over primitive Cartesian Gaussians based on the contraction matrix sphi which is part of the gto_basis_set_type.

Functions/Subroutines
subroutine, public	ai_contraction_sphi::ab_contract (abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb)
	contract overlap integrals (a,b) and transfer to spherical Gaussians More...
subroutine, public	ai_contraction_sphi::abc_contract (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc)
	contract three-center overlap integrals (a,b,c) and transfer to spherical Gaussians More...
subroutine, public	ai_contraction_sphi::abcd_contract (abcdint, sabcd, sphi_a, sphi_b, sphi_c, sphi_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd)
	contract four-center overlap integrals (a,b,c,d) and transfer to spherical Gaussians More...
subroutine, public	ai_contraction_sphi::libxsmm_abc_contract (abcint, sabc, tsphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer)
	3-center contraction routine from primitive cartesain Gaussians to spherical Gaussian functions. Exploits LIBXSMM for performance, falls back to BLAS if LIBXSMM not available. Requires pre-allocation of work buffers and pre-transposition of the sphi_a array. Requires the LIBXSMM library to be initialized somewhere before this routine is called. More...