qs_integrate_potential_product.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_integrate_potential_product::integrate_v_dbasis (v_rspace, matrix_vhxc_dbasis, matrix_p, qs_env, lambda)
	Integrate a potential v_rspace over the derivatives of the basis functions < da/dR | V | b > + < a | V | db/dR > Adapted from the old version of integrate_v_rspace (ED)
subroutine, public	qs_integrate_potential_product::integrate_v_rspace (v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env, calculate_forces, force_adm, compute_tau, gapw, basis_type, pw_env_external, task_list_external)
	computes matrix elements corresponding to a given potential If compute_tau hmat(\mu,\nu) = \int v_rspace(r)\nabla\mu(r)\cdot\nabla\nu(r) dr else hmat(\mu,\nu) = \int v_rspace(r)\mu(r)\nu(r) dr