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
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
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
subroutine, public	ai_contraction_sphi::abc_contract_xsmm (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer, prefac, pstfac)
	3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian functions; can use LIBXSMM (falls back to BLAS otherwise). Requires pre-transposition of the sphi_a array. The call-side shall DEALLOCATE buffers end of scope or after last use. This function ALLOCATEs or grows the work buffers as necessary. LIBXSMM may be initialized upfront (elsewhere).