qs_dcdr_ao.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	qs_dcdr_ao::apply_op_constant_term (qs_env, dcdr_env, overlap1)
	Build the perturbed density matrix correction depending on the overlap derivative. More...
subroutine, public	qs_dcdr_ao::d_core_charge_density_dr (qs_env, dcdr_env)
	Calculate the derivative of the Hartree term due to the core charge density. More...
subroutine, public	qs_dcdr_ao::core_dr (qs_env, dcdr_env)
	Core Hamiltonian contributions to the operator (the pseudopotentials) More...
subroutine, public	qs_dcdr_ao::d_vhxc_dr (qs_env, dcdr_env)
	The derivatives of the basis functions going into the HXC potential wrt nuclear positions. More...
subroutine, public	qs_dcdr_ao::vhxc_r_perturbed_basis_functions (qs_env, dcdr_env)
	The derivatives of the basis functions over which the HXC potential is integrated, so < da/dR | Vhxc | b > More...
subroutine, public	qs_dcdr_ao::hr_mult_by_delta_1d (matrix, qs_kind_set, basis_type, sab_nl, lambda, direction_Or)
	Enforce that one of the basis functions in < a | O | b > is centered on atom lambda. More...