qmmm_gpw_energy.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qmmm_gpw_energy
	A collection of methods to treat the QM/MM electrostatic coupling.

Functions/Subroutines
subroutine, public	qmmm_gpw_energy::qmmm_el_coupling (qs_env, qmmm_env, mm_particles, mm_cell)
	Main Driver to compute the QM/MM Electrostatic Coupling. More...
subroutine, public	qmmm_gpw_energy::qmmm_elec_with_gaussian (qmmm_env, v_qmmm, mm_particles, aug_pools, cube_info, para_env, eps_mm_rspace, pw_pools, auxbas_grid, coarser_grid, interp_section, mm_cell)
	Compute the QM/MM electrostatic Interaction collocating the gaussian Electrostatic Potential. More...
subroutine, public	qmmm_gpw_energy::qmmm_elec_with_gaussian_lg (pgfs, cgrid, mm_charges, mm_atom_index, mm_particles, para_env, per_potentials, mm_cell, dOmmOqm, par_scheme, qmmm_spherical_cutoff, shells)
	Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level in G-SPACE Long Range QM/MM Electrostatic Potential with Gaussian - Low Level PERIODIC BOUNDARY CONDITION VERSION. More...
subroutine, public	qmmm_gpw_energy::qmmm_elec_with_gaussian_lr (pgfs, grid, mm_charges, mm_atom_index, mm_particles, para_env, potentials, mm_cell, dOmmOqm, par_scheme, qmmm_spherical_cutoff, shells)
	Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level. Long Range QM/MM Electrostatic Potential with Gaussian - Low Level. More...