eri_mme_error_control.F File Reference

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

Go to the source code of this file.

Modules
module	eri_mme_error_control
	Methods aiming for error estimate and automatic cutoff calibration. integrals.

Functions/Subroutines
subroutine, public	eri_mme_error_control::calibrate_cutoff (hmat, h_inv, G_min, vol, zet_min, l_mm, zet_max, l_max_zet, n_minimax, cutoff_l, cutoff_r, tol, delta, cutoff, err_mm, err_c, C_mm, para_env, print_calib, unit_nr)
	Find optimal cutoff minimizing errors due to minimax approximation and due to finite cutoff using bisection on the difference of the errors. More...
subroutine, public	eri_mme_error_control::cutoff_minimax_error (cutoff, hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet, n_minimax, minimax_aw, err_mm, err_ctff, C_mm, para_env)
	Compute upper bounds for the errors of 2-center ERI's (P|P) due to minimax approximation and due to finite cutoff, where P is a normalized Hermite Gaussian. More...
subroutine, public	eri_mme_error_control::minimax_error (cutoff, hmat, vol, G_min, zet_min, l_mm, n_minimax, minimax_aw, err_mm, delta_mm, potential, pot_par)
	Minimax error, simple analytical formula Note minimax error may blow up for small exponents. This is also observed numerically, but in this case, error estimate is no upper bound. More...
subroutine, public	eri_mme_error_control::cutoff_error (cutoff, h_inv, G_min, zet_max, l_max_zet, n_minimax, minimax_aw, err_ctff, C_mm, para_env)
	Cutoff error, estimating G > G_c part of Ewald sum by using C/3 * 1/(Gx^2*Gy^2*Gz^2)^1/3 as an upper bound for 1/G^2 (AM-GM inequality) and its minimax approximation (factor C). More...