cp_ddapc_forces.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cp_ddapc_forces
	Density Derived atomic point charges from a QM calculation (see J. Chem. Phys. Vol. 103 pp. 7422-7428)

Functions/Subroutines
recursive subroutine, public	cp_ddapc_forces::ewald_ddapc_force (qs_env, coeff, apply_qmmm_periodic, factor, multipole_section, cell, particle_set, radii, dq, charges)
	Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images. More...
subroutine, public	cp_ddapc_forces::reset_ch_pulay (qs_env)
	Evaluation of the pulay forces due to the fitted charge density. More...
subroutine, public	cp_ddapc_forces::evaluate_restraint_functional (ddapc_restraint_control, n_gauss, uv, charges, energy_res)
	computes energy and derivatives given a set of charges More...
subroutine, public	cp_ddapc_forces::restraint_functional_force (qs_env, ddapc_restraint_control, dq, charges, n_gauss, particle_set)
	computes derivatives for DDAPC restraint More...
subroutine, public	cp_ddapc_forces::solvation_ddapc_force (qs_env, solvation_section, particle_set, radii, dq, charges)
	Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium. More...