eeq_method.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	eeq_method
	Calculation of charge equilibration method.

Functions/Subroutines
subroutine, public	eeq_method::eeq_print (qs_env, iounit, print_level, ext)
	...
subroutine, public	eeq_method::eeq_charges (qs_env, charges, eeq_sparam, eeq_model, enshift_type, exclude, cn_max)
	...
subroutine, public	eeq_method::eeq_forces (qs_env, charges, dcharges, gradient, stress, eeq_sparam, eeq_model, enshift_type, response_only, exclude, cn_max)
	...
subroutine, public	eeq_method::eeq_solver (charges, lambda, eeq_energy, particle_set, kind_of, cell, chia, gam, gab, para_env, blacs_env, dft_control, eeq_sparam, totalcharge, ewald, ewald_env, ewald_pw, iounit, qs_env)
	...
subroutine, public	eeq_method::eeq_efield_energy (qs_env, charges, ef_energy)
	...
subroutine, public	eeq_method::eeq_efield_pot (qs_env, efr)
	...
subroutine, public	eeq_method::eeq_efield_force_loc (qs_env, charges, qlag)
	...
subroutine, public	eeq_method::eeq_efield_force_periodic (qs_env, charges, qlag)
	...

Variables

real(kind=dp), dimension(1:maxelem), parameter

eeq_method::rcov = [ 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp]