qs_integrate_potential_single.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_integrate_potential_single
	Build up the plane wave density by collocating the primitive Gaussian functions (pgf).

Functions/Subroutines
subroutine, public	qs_integrate_potential_single::integrate_ppl_rspace (rho_rspace, qs_env)
	computes the forces/virial due to the local pseudopotential
subroutine, public	qs_integrate_potential_single::integrate_rho_nlcc (rho_rspace, qs_env)
	computes the forces/virial due to the nlcc pseudopotential
subroutine, public	qs_integrate_potential_single::integrate_v_core_rspace (v_rspace, qs_env, atecc)
	computes the forces/virial due to the ionic cores with a potential on grid
subroutine, public	qs_integrate_potential_single::integrate_v_gaussian_rspace (v_rspace, qs_env, alpha, ccore, atecc)
	computes the overlap of a set of Gaussians with a potential on grid
subroutine, public	qs_integrate_potential_single::integrate_v_rspace_one_center (v_rspace, qs_env, int_res, calculate_forces, basis_type, atomlist)
	computes integrals of product of v_rspace times a one-center function required for LRIGPW
subroutine, public	qs_integrate_potential_single::integrate_v_rspace_diagonal (v_rspace, ksmat, pmat, qs_env, calculate_forces, basis_type)
	computes integrals of product of v_rspace times the diagonal block basis functions required for LRIGPW with exact 1c terms
subroutine, public	qs_integrate_potential_single::integrate_function (qs_env, v_rspace, f_coef, f_integral, calculate_forces, basis_type)
	computes integrals of product of v_rspace times a basis function (vector function) and possible forces