exponential_oct_m::sinvh_operator_t Interface Reference

Class to encapsulate the operator A = S^{-1} H inside the exponential. More...

Detailed Description

Class to encapsulate the operator A = S^{-1} H inside the exponential.

For ultrasoft/PAW pseudopotentials the time-dependent Kohn-Sham equation is generalized, i S d psi/dt = H psi, so the evolution operator is exp(-i dt S^{-1}H). See X. Qian et al., Phys. Rev. B 73, 035408 (2006), Eqs. (5)-(8). This operator applies A = S^{-1}H; it reduces to H when no generalized overlap is required.

Definition at line 196 of file exponential.F90.

Inheritance diagram for exponential_oct_m::sinvh_operator_t:

Private Member Functions
procedure	apply => sinvh_operator_apply
procedure	init => sinvh_operator_init
procedure	is_hermitian => sinvh_operator_is_hermitian

Private Attributes
class(hamiltonian_abst_t), pointer	hm

Member Function/Subroutine Documentation

apply()

procedure exponential_oct_m::sinvh_operator_t::apply

private

Definition at line 199 of file exponential.F90.

init()

procedure exponential_oct_m::sinvh_operator_t::init

private

Definition at line 200 of file exponential.F90.

is_hermitian()

procedure exponential_oct_m::sinvh_operator_t::is_hermitian

private

Definition at line 201 of file exponential.F90.

Member Data Documentation

hm

class(hamiltonian_abst_t), pointer exponential_oct_m::sinvh_operator_t::hm

private

Definition at line 197 of file exponential.F90.

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The documentation for this interface was generated from the following file:

• electrons/exponential.F90