cp_ddapc_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	cp_ddapc_methods
	contains information regarding the decoupling/recoupling method of Bloechl

Functions/Subroutines
subroutine, public	cp_ddapc_methods::ddapc_eval_gfunc (gfunc, w, gcut, rho_tot_g, radii)
	... More...
subroutine, public	cp_ddapc_methods::build_b_vector (bv, gfunc, w, particle_set, radii, rho_tot_g, gcut)
	Computes the B vector for the solution of the linear system. More...
subroutine, public	cp_ddapc_methods::build_a_matrix (Am, gfunc, w, particle_set, radii, rho_tot_g, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
	Computes the A matrix for the solution of the linear system. More...
subroutine, public	cp_ddapc_methods::build_der_b_vector (dbv, gfunc, w, particle_set, radii, rho_tot_g, gcut, iparticle0)
	Computes the derivative of B vector for the evaluation of the Pulay forces. More...
subroutine, public	cp_ddapc_methods::build_der_a_matrix_rows (dAm, gfunc, w, particle_set, radii, rho_tot_g, gcut, iparticle0, nparticles, g_dot_rvec_sin, g_dot_rvec_cos)
	Computes the derivative of the A matrix for the evaluation of the Pulay forces. More...
subroutine, public	cp_ddapc_methods::cleanup_g_dot_rvec_sin_cos (g_dot_rvec_sin, g_dot_rvec_cos)
	deallocate g_dot_rvec_* arrays More...
subroutine, public	cp_ddapc_methods::prep_g_dot_rvec_sin_cos (rho_tot_g, particle_set, gcut, g_dot_rvec_sin, g_dot_rvec_cos)
	precompute sin(g.r) and cos(g.r) for quicker evaluations of sin(g.(r1-r2)) and cos(g.(r1-r2)) More...
subroutine, public	cp_ddapc_methods::ddapc_eval_ami (GAmI, c0, gfunc, w, particle_set, gcut, rho_tot_g, radii, iw, Vol)
	Computes the inverse AmI of the Am matrix. More...
recursive subroutine, public	cp_ddapc_methods::ewald_ddapc_pot (cp_para_env, coeff, factor, cell, multipole_section, particle_set, M, radii)
	Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images. More...
subroutine, public	cp_ddapc_methods::solvation_ddapc_pot (solvation_section, particle_set, M, radii)
	Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium. More...