qs_collocate_density.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	qs_collocate_density::calculate_rho_core
interface	qs_collocate_density::calculate_rho_resp_all

Modules
module	qs_collocate_density
	Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).

Functions/Subroutines
subroutine, public	qs_collocate_density::calculate_rho_nlcc (rho_nlcc, qs_env)
	computes the density of the non-linear core correction on the grid
subroutine, public	qs_collocate_density::calculate_ppl_grid (vppl, qs_env)
	computes the local pseudopotential (without erf term) on the grid
subroutine, public	qs_collocate_density::calculate_lri_rho_elec (lri_rho_g, lri_rho_r, qs_env, lri_coef, total_rho, basis_type, exact_1c_terms, pmat, atomlist)
	Collocates the fitted lri density on a grid.
subroutine, public	qs_collocate_density::calculate_drho_core (drho_core, qs_env, beta, lambda)
	Computes the derivative of the density of the core charges with respect to the nuclear coordinates on the grid.
subroutine, public	qs_collocate_density::calculate_rho_single_gaussian (rho_gb, qs_env, iatom_in)
	collocate a single Gaussian on the grid
subroutine, public	qs_collocate_density::calculate_rho_metal (rho_metal, coeff, total_rho_metal, qs_env)
	computes the image charge density on the grid (including coeffcients)
subroutine, public	qs_collocate_density::calculate_rho_resp_single (rho_gb, qs_env, eta, iatom_in)
	collocate a single Gaussian on the grid for periodic RESP fitting
subroutine, public	qs_collocate_density::calculate_rho_elec (matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
	computes the density corresponding to a given density matrix on the grid
subroutine, public	qs_collocate_density::calculate_drho_elec (matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type)
	computes the gradient of the density corresponding to a given density matrix on the grid
subroutine, public	qs_collocate_density::calculate_drho_elec_dr (matrix_p, matrix_p_kp, drho, drho_gspace, qs_env, soft_valid, basis_type, beta, lambda)
	Computes the gradient wrt. nuclear coordinates of a density on the grid The density is given in terms of the density matrix_p.
subroutine, public	qs_collocate_density::collocate_single_gaussian (rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, required_function, basis_type)
	maps a single gaussian on the grid
subroutine, public	qs_collocate_density::calculate_wavefunction (mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type, external_vector)
	maps a given wavefunction on the grid