forces_oct_m Module Reference

Functions/Subroutines
subroutine, public	total_force_calculate (space, gr, ions, ep, st, kpoints, x, lda_u)
	This computes the total forces on the ions created by the electrons (it excludes the force due to possible time-dependent external fields). More...
subroutine, public	forces_costate_calculate (gr, namespace, ions, hm, psi, chi, ff, qq)
subroutine, public	forces_calculate (gr, namespace, ions, hm, ext_partners, st, ks, vhxc_old, t, dt)
subroutine	forces_set_total_to_zero (ions, force)
subroutine	forces_compute_total_torque (ions, total_torque)
	Computes the total torque acting on the system. More...
subroutine, public	forces_write_info (iunit, ions, dir, namespace)
subroutine	forces_from_nlcc (mesh, ions, spin_channels, vxc, force_nlcc)
subroutine	forces_from_scf (mesh, ions, spin_channels, vhxc, vhxc_old, force_scf)
subroutine	total_force_from_local_potential (mesh, space, vpsl, gdensity, force)
subroutine	dforces_gather (ions, force)
subroutine	dforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force)
subroutine, public	dforces_from_potential (gr, namespace, space, ions, hm, st, force, force_loc, force_nl, force_u)
	Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12. More...
subroutine	dtotal_force_from_potential (space, gr, ions, ep, st, kpoints, x, lda_u_level)
subroutine, public	dforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level)
subroutine, public	dforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level)
	lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i) More...
subroutine	zforces_gather (ions, force)
subroutine	zforces_from_local_potential (mesh, namespace, ions, ep, gdensity, force)
subroutine, public	zforces_from_potential (gr, namespace, space, ions, hm, st, force, force_loc, force_nl, force_u)
	Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12. More...
subroutine	ztotal_force_from_potential (space, gr, ions, ep, st, kpoints, x, lda_u_level)
subroutine, public	zforces_derivative (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, force_deriv, lda_u_level)
subroutine, public	zforces_born_charges (gr, namespace, space, ions, ep, st, kpoints, lr, lr2, born_charges, lda_u_level)
	lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i) More...

Function/Subroutine Documentation

total_force_calculate()

subroutine, public forces_oct_m::total_force_calculate	(	class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		type(epot_t), intent(in)	ep,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:), intent(inout)	x,
		integer, intent(in)	lda_u
	)

This computes the total forces on the ions created by the electrons (it excludes the force due to possible time-dependent external fields).

Definition at line 187 of file forces.F90.

forces_costate_calculate()

subroutine, public forces_oct_m::forces_costate_calculate	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		type(ions_t), intent(inout)	ions,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(states_elec_t), intent(in)	psi,
		type(states_elec_t), intent(in)	chi,
		real(real64), dimension(:, :), intent(inout)	ff,
		real(real64), dimension(:, :), intent(in)	qq
	)

Definition at line 214 of file forces.F90.

forces_calculate()

subroutine, public forces_oct_m::forces_calculate	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		type(ions_t), intent(inout)	ions,
		type(hamiltonian_elec_t), intent(inout)	hm,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(inout)	st,
		type(v_ks_t), intent(in)	ks,
		real(real64), dimension(:,:), intent(in), optional	vhxc_old,
		real(real64), intent(in), optional	t,
		real(real64), intent(in), optional	dt
	)

Definition at line 335 of file forces.F90.

forces_set_total_to_zero()

subroutine forces_oct_m::forces_set_total_to_zero ( type(ions_t), intent(in)  ions, real(real64), dimension(:, :), intent(inout)  force  )

private

Definition at line 530 of file forces.F90.

forces_compute_total_torque()

subroutine forces_oct_m::forces_compute_total_torque ( type(ions_t), intent(in)  ions, real(real64), dimension(:), intent(inout)  total_torque  )

private

Computes the total torque acting on the system.

Definition at line 553 of file forces.F90.

forces_write_info()

subroutine, public forces_oct_m::forces_write_info	(	integer, intent(in)	iunit,
		type(ions_t), intent(in)	ions,
		character(len=*), intent(in)	dir,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 579 of file forces.F90.

forces_from_nlcc()

subroutine forces_oct_m::forces_from_nlcc ( class(mesh_t), intent(in)  mesh, type(ions_t), intent(inout)  ions, integer, intent(in)  spin_channels, real(real64), dimension(:,:), intent(in)  vxc, real(real64), dimension(:, :), intent(out), contiguous  force_nlcc  )

private

Definition at line 638 of file forces.F90.

forces_from_scf()

subroutine forces_oct_m::forces_from_scf ( class(mesh_t), intent(in)  mesh, type(ions_t), intent(inout)  ions, integer, intent(in)  spin_channels, real(real64), dimension(:,:), intent(in)  vhxc, real(real64), dimension(:,:), intent(in)  vhxc_old, real(real64), dimension(:, :), intent(out), contiguous  force_scf  )

private

Definition at line 688 of file forces.F90.

total_force_from_local_potential()

subroutine forces_oct_m::total_force_from_local_potential ( class(mesh_t), intent(in)  mesh, class(space_t), intent(in)  space, real(real64), dimension(:), intent(in)  vpsl, real(real64), dimension(:, :), intent(in)  gdensity, real(real64), dimension(:), intent(inout)  force  )

private

Definition at line 749 of file forces.F90.

dforces_gather()

subroutine forces_oct_m::dforces_gather ( type(ions_t), intent(in)  ions, real(real64), dimension(:, :), intent(inout), contiguous  force  )

private

Definition at line 840 of file forces.F90.

dforces_from_local_potential()

subroutine forces_oct_m::dforces_from_local_potential ( class(mesh_t), intent(in)  mesh, type(namespace_t), intent(in)  namespace, type(ions_t), intent(in)  ions, type(epot_t), intent(in)  ep, real(real64), dimension(:, :), intent(in)  gdensity, real(real64), dimension(:, :), intent(inout)  force  )

private

Definition at line 880 of file forces.F90.

dforces_from_potential()

subroutine, public forces_oct_m::dforces_from_potential	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:, :), intent(out)	force,
		real(real64), dimension(:, :), intent(out)	force_loc,
		real(real64), dimension(:, :), intent(out)	force_nl,
		real(real64), dimension(:, :), intent(out)	force_u
	)

Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12.

Definition at line 939 of file forces.F90.

dtotal_force_from_potential()

subroutine forces_oct_m::dtotal_force_from_potential ( class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(ions_t), intent(in)  ions, type(epot_t), intent(in)  ep, type(states_elec_t), intent(in)  st, type(kpoints_t), intent(in)  kpoints, real(real64), dimension(:), intent(inout)  x, integer, intent(in)  lda_u_level  )

private

Definition at line 1128 of file forces.F90.

dforces_derivative()

subroutine, public forces_oct_m::dforces_derivative	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(epot_t), intent(in)	ep,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), intent(in)	lr,
		type(lr_t), intent(in)	lr2,
		complex(real64), dimension(:,:), intent(out)	force_deriv,
		integer, intent(in)	lda_u_level
	)

Parameters

[out]

force_deriv

(spacedim, ionsnatoms)

Definition at line 1244 of file forces.F90.

dforces_born_charges()

subroutine, public forces_oct_m::dforces_born_charges	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(epot_t), intent(in)	ep,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), dimension(:), intent(in)	lr,
		type(lr_t), dimension(:), intent(in)	lr2,
		type(born_charges_t), intent(inout)	born_charges,
		integer, intent(in)	lda_u_level
	)

lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i)

Parameters

[in]	lr	(spacedim)
[in]	lr2	(spacedim)

Definition at line 1381 of file forces.F90.

zforces_gather()

subroutine forces_oct_m::zforces_gather ( type(ions_t), intent(in)  ions, complex(real64), dimension(:, :), intent(inout), contiguous  force  )

private

Definition at line 1492 of file forces.F90.

zforces_from_local_potential()

subroutine forces_oct_m::zforces_from_local_potential ( class(mesh_t), intent(in)  mesh, type(namespace_t), intent(in)  namespace, type(ions_t), intent(in)  ions, type(epot_t), intent(in)  ep, complex(real64), dimension(:, :), intent(in)  gdensity, complex(real64), dimension(:, :), intent(inout)  force  )

private

Definition at line 1532 of file forces.F90.

zforces_from_potential()

subroutine, public forces_oct_m::zforces_from_potential	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(hamiltonian_elec_t), intent(in)	hm,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(:, :), intent(out)	force,
		real(real64), dimension(:, :), intent(out)	force_loc,
		real(real64), dimension(:, :), intent(out)	force_nl,
		real(real64), dimension(:, :), intent(out)	force_u
	)

Ref: Kikuji Hirose, Tomoya Ono, Yoshitaka Fujimoto, and Shigeru Tsukamoto, First-principles calculations in real-space formalism: Electronic configurations and transport properties of nanostructures, Imperial College Press (2005) Section 1.6, page 12.

Definition at line 1591 of file forces.F90.

ztotal_force_from_potential()

subroutine forces_oct_m::ztotal_force_from_potential ( class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(ions_t), intent(in)  ions, type(epot_t), intent(in)  ep, type(states_elec_t), intent(in)  st, type(kpoints_t), intent(in)  kpoints, real(real64), dimension(:), intent(inout)  x, integer, intent(in)  lda_u_level  )

private

Definition at line 1780 of file forces.F90.

zforces_derivative()

subroutine, public forces_oct_m::zforces_derivative	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(epot_t), intent(in)	ep,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), intent(in)	lr,
		type(lr_t), intent(in)	lr2,
		complex(real64), dimension(:,:), intent(out)	force_deriv,
		integer, intent(in)	lda_u_level
	)

Parameters

[out]

force_deriv

(spacedim, ionsnatoms)

Definition at line 1896 of file forces.F90.

zforces_born_charges()

subroutine, public forces_oct_m::zforces_born_charges	(	type(grid_t), intent(in)	gr,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(ions_t), intent(in)	ions,
		type(epot_t), intent(in)	ep,
		type(states_elec_t), intent(in)	st,
		type(kpoints_t), intent(in)	kpoints,
		type(lr_t), dimension(:), intent(in)	lr,
		type(lr_t), dimension(:), intent(in)	lr2,
		type(born_charges_t), intent(inout)	born_charges,
		integer, intent(in)	lda_u_level
	)

lr, lr2 are wfns from electric perturbation; lr is for +omega, lr2 is for -omega. for each atom, Z*(i,j) = dF(j)/dE(i)

Parameters

[in]	lr	(spacedim)
[in]	lr2	(spacedim)

Definition at line 2040 of file forces.F90.