sirius::Force Class Reference

Compute atomic forces. More...

#include <force.hpp>

Public Member Functions
	Force (Simulation_context &ctx__, Density &density__, Potential &potential__, K_point_set &kset__)
sddk::mdarray< double, 2 > const &	calc_forces_vloc ()
sddk::mdarray< double, 2 > const &	forces_vloc () const
template<typename T >
void	calc_forces_nonloc_aux ()
sddk::mdarray< double, 2 > const &	calc_forces_nonloc ()
sddk::mdarray< double, 2 > const &	forces_nonloc () const
sddk::mdarray< double, 2 > const &	calc_forces_core ()
sddk::mdarray< double, 2 > const &	forces_core () const
sddk::mdarray< double, 2 > const &	calc_forces_scf_corr ()
	Calculate SCF correction to the forces. More...
sddk::mdarray< double, 2 > const &	forces_scf_corr () const
sddk::mdarray< double, 2 > const &	calc_forces_us ()
sddk::mdarray< double, 2 > const &	forces_us () const
sddk::mdarray< double, 2 > const &	calc_forces_ewald ()
sddk::mdarray< double, 2 > const &	forces_ewald () const
sddk::mdarray< double, 2 > const &	calc_forces_hubbard ()
sddk::mdarray< double, 2 > const &	forces_hubbard () const
sddk::mdarray< double, 2 > const &	calc_forces_usnl ()
sddk::mdarray< double, 2 > const &	calc_forces_hf ()
sddk::mdarray< double, 2 > const &	forces_hf () const
sddk::mdarray< double, 2 > const &	calc_forces_rho ()
sddk::mdarray< double, 2 > const &	forces_rho () const
sddk::mdarray< double, 2 > const &	calc_forces_ibs ()
sddk::mdarray< double, 2 > const &	forces_ibs () const
sddk::mdarray< double, 2 > const &	calc_forces_total ()
sddk::mdarray< double, 2 > const &	forces_total () const
void	print_info (std::ostream &out__, int verbosity__)

Private Member Functions
template<typename T , typename F >
void	add_k_point_contribution (K_point< T > &kp__, sddk::mdarray< double, 2 > &forces__) const
void	compute_dmat (K_point< double > *kp__, la::dmatrix< std::complex< double > > &dm__) const
void	hubbard_force_add_k_contribution_collinear (K_point< double > &kp__, Q_operator< double > &q_op__, sddk::mdarray< double, 2 > &forceh_)
void	add_ibs_force (K_point< double > *kp__, Hamiltonian_k< double > &Hk__, sddk::mdarray< double, 2 > &ffac__, sddk::mdarray< double, 2 > &forcek__) const

Private Attributes
Simulation_context &	ctx_
const Density &	density_
Potential &	potential_
K_point_set &	kset_
sddk::mdarray< double, 2 >	forces_vloc_
sddk::mdarray< double, 2 >	forces_us_
sddk::mdarray< double, 2 >	forces_nonloc_
sddk::mdarray< double, 2 >	forces_usnl_
sddk::mdarray< double, 2 >	forces_core_
sddk::mdarray< double, 2 >	forces_ewald_
sddk::mdarray< double, 2 >	forces_scf_corr_
sddk::mdarray< double, 2 >	forces_hubbard_
sddk::mdarray< double, 2 >	forces_hf_
sddk::mdarray< double, 2 >	forces_rho_
sddk::mdarray< double, 2 >	forces_ibs_
sddk::mdarray< double, 2 >	forces_total_

Detailed Description

Compute atomic forces.

Definition at line 43 of file force.hpp.

Constructor & Destructor Documentation

Force()

sirius::Force::Force	(	Simulation_context &	ctx__,
		Density &	density__,
		Potential &	potential__,
		K_point_set &	kset__
	)

Definition at line 40 of file force.cpp.

Member Function Documentation

add_k_point_contribution()

template<typename T , typename F >

void sirius::Force::add_k_point_contribution ( K_point< T > &  kp__, sddk::mdarray< double, 2 > &  forces__  ) const

private

Definition at line 87 of file force.cpp.

compute_dmat()

void sirius::Force::compute_dmat ( K_point< double > *  kp__, la::dmatrix< std::complex< double > > &  dm__  ) const

private

In the second-variational approach we need to compute the following expression for the k-dependent contribution to the forces:

\[ {\bf F}_{\rm IBS}^{\alpha}=\sum_{\bf k}w_{\bf k}\sum_{l\sigma}n_{l{\bf k}} \sum_{ij}c_{\sigma i}^{l{\bf k}*}c_{\sigma j}^{l{\bf k}} {\bf F}_{ij}^{\alpha{\bf k}} \]

This function sums over band and spin indices to get the "density matrix":

\[ q_{ij} = \sum_{l\sigma}n_{l{\bf k}} c_{\sigma i}^{l{\bf k}*}c_{\sigma j}^{l{\bf k}} \]

Definition at line 111 of file force.cpp.

hubbard_force_add_k_contribution_collinear()

void sirius::Force::hubbard_force_add_k_contribution_collinear ( K_point< double > &  kp__, Q_operator< double > &  q_op__, sddk::mdarray< double, 2 > &  forceh_  )

private

Compute the forces for the simplex LDA+U method not the fully rotationally invariant one. It can not be used for LDA+U+SO either.

It is based on this reference : PRB 84, 161102(R) (2011)

Definition at line 586 of file force.cpp.

add_ibs_force()

void sirius::Force::add_ibs_force ( K_point< double > *  kp__, Hamiltonian_k< double > &  Hk__, sddk::mdarray< double, 2 > &  ffac__, sddk::mdarray< double, 2 > &  forcek__  ) const

private

Definition at line 721 of file force.cpp.

calc_forces_vloc()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_vloc

(

)

Definition at line 650 of file force.cpp.

forces_vloc()

sddk::mdarray< double, 2 > const & sirius::Force::forces_vloc ( ) const

inline

Definition at line 109 of file force.hpp.

calc_forces_nonloc_aux()

template<typename T >

template void sirius::Force::calc_forces_nonloc_aux< double >

(

)

Definition at line 49 of file force.cpp.

calc_forces_nonloc()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_nonloc

(

)

Definition at line 71 of file force.cpp.

forces_nonloc()

sddk::mdarray< double, 2 > const & sirius::Force::forces_nonloc ( ) const

inline

Definition at line 119 of file force.hpp.

calc_forces_core()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_core

(

)

Definition at line 526 of file force.cpp.

forces_core()

sddk::mdarray< double, 2 > const & sirius::Force::forces_core ( ) const

inline

Definition at line 126 of file force.hpp.

calc_forces_scf_corr()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_scf_corr

(

)

Calculate SCF correction to the forces.

Based on the following paper: PhysRevB.47.4771

Definition at line 470 of file force.cpp.

forces_scf_corr()

sddk::mdarray< double, 2 > const & sirius::Force::forces_scf_corr ( ) const

inline

Definition at line 135 of file force.hpp.

calc_forces_us()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_us

(

)

Definition at line 376 of file force.cpp.

forces_us()

sddk::mdarray< double, 2 > const & sirius::Force::forces_us ( ) const

inline

Definition at line 142 of file force.hpp.

calc_forces_ewald()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_ewald

(

)

Definition at line 297 of file force.cpp.

forces_ewald()

sddk::mdarray< double, 2 > const & sirius::Force::forces_ewald ( ) const

inline

Definition at line 149 of file force.hpp.

calc_forces_hubbard()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_hubbard

(

)

Definition at line 261 of file force.cpp.

forces_hubbard()

sddk::mdarray< double, 2 > const & sirius::Force::forces_hubbard ( ) const

inline

Definition at line 156 of file force.hpp.

calc_forces_usnl()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_usnl

(

)

Definition at line 705 of file force.cpp.

calc_forces_hf()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_hf

(

)

Definition at line 243 of file force.cpp.

forces_hf()

sddk::mdarray< double, 2 > const & sirius::Force::forces_hf ( ) const

inline

Definition at line 165 of file force.hpp.

calc_forces_rho()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_rho

(

)

Definition at line 225 of file force.cpp.

forces_rho()

sddk::mdarray< double, 2 > const & sirius::Force::forces_rho ( ) const

inline

Definition at line 172 of file force.hpp.

calc_forces_ibs()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_ibs

(

)

Definition at line 199 of file force.cpp.

forces_ibs()

sddk::mdarray< double, 2 > const & sirius::Force::forces_ibs ( ) const

inline

Definition at line 179 of file force.hpp.

calc_forces_total()

sddk::mdarray< double, 2 > const & sirius::Force::calc_forces_total

(

)

Definition at line 165 of file force.cpp.

forces_total()

sddk::mdarray< double, 2 > const & sirius::Force::forces_total ( ) const

inline

Definition at line 186 of file force.hpp.

print_info()

void sirius::Force::print_info	(	std::ostream &	out__,
		int	verbosity__
	)

Definition at line 880 of file force.cpp.

Member Data Documentation

ctx_

Simulation_context& sirius::Force::ctx_

private

Definition at line 46 of file force.hpp.

density_

const Density& sirius::Force::density_

private

Definition at line 48 of file force.hpp.

potential_

Potential& sirius::Force::potential_

private

Definition at line 50 of file force.hpp.

kset_

K_point_set& sirius::Force::kset_

private

Definition at line 52 of file force.hpp.

forces_vloc_

sddk::mdarray<double, 2> sirius::Force::forces_vloc_

private

Definition at line 54 of file force.hpp.

forces_us_

sddk::mdarray<double, 2> sirius::Force::forces_us_

private

Definition at line 56 of file force.hpp.

forces_nonloc_

sddk::mdarray<double, 2> sirius::Force::forces_nonloc_

private

Definition at line 58 of file force.hpp.

forces_usnl_

sddk::mdarray<double, 2> sirius::Force::forces_usnl_

private

Definition at line 60 of file force.hpp.

forces_core_

sddk::mdarray<double, 2> sirius::Force::forces_core_

private

Definition at line 62 of file force.hpp.

forces_ewald_

sddk::mdarray<double, 2> sirius::Force::forces_ewald_

private

Definition at line 64 of file force.hpp.

forces_scf_corr_

sddk::mdarray<double, 2> sirius::Force::forces_scf_corr_

private

Definition at line 66 of file force.hpp.

forces_hubbard_

sddk::mdarray<double, 2> sirius::Force::forces_hubbard_

private

Definition at line 68 of file force.hpp.

forces_hf_

sddk::mdarray<double, 2> sirius::Force::forces_hf_

private

Definition at line 70 of file force.hpp.

forces_rho_

sddk::mdarray<double, 2> sirius::Force::forces_rho_

private

Definition at line 72 of file force.hpp.

forces_ibs_

sddk::mdarray<double, 2> sirius::Force::forces_ibs_

private

Definition at line 74 of file force.hpp.

forces_total_

sddk::mdarray<double, 2> sirius::Force::forces_total_

private

Definition at line 76 of file force.hpp.

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The documentation for this class was generated from the following files:

• force.hpp
• force.cpp