qs_dcdr.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_dcdr
	Calculate the derivatives of the MO coefficients wrt nuclear coordinates.

Functions/Subroutines
subroutine, public	qs_dcdr::prepare_per_atom (dcdr_env, qs_env)
	Prepare the environment for a choice of lambda. More...
subroutine, public	qs_dcdr::dcdr_build_op_dr (dcdr_env, qs_env)
	Build the operator for the position perturbation. More...
subroutine, public	qs_dcdr::dcdr_response_dr (dcdr_env, p_env, qs_env)
	Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix. More...
subroutine, public	qs_dcdr::apt_dr (qs_env, dcdr_env)
	Calculate atomic polar tensor. More...
subroutine, public	qs_dcdr::apt_dr_localization (qs_env, dcdr_env)
	Calculate atomic polar tensor using the localized dipole operator. More...