qmmm_per_elpot.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_per_elpot
	Setting up the potential for QM/MM periodic boundary conditions calculations.

Functions/Subroutines
subroutine, public	qmmm_per_elpot::qmmm_per_potential_init (qmmm_coupl_type, per_potentials, potentials, pgfs, qm_cell_small, mm_cell, compatibility, qmmm_periodic, print_section, eps_mm_rspace, maxchrg, ncp, ncpl)
	Initialize the QMMM potential stored on vector, according the qmmm_coupl_type.
subroutine, public	qmmm_per_elpot::qmmm_ewald_potential_init (ewald_env, ewald_pw, qmmm_coupl_type, mm_cell, para_env, qmmm_periodic, print_section)
	Initialize the QMMM Ewald potential needed for QM-QM Coupling using point charges.