perturbation_oct_m Module Reference

Data Types
interface	dperturbation_apply
interface	dperturbation_apply_order_2
interface	perturbation_info
type	perturbation_t
interface	zperturbation_apply
interface	zperturbation_apply_order_2

Functions/Subroutines
subroutine, public	perturbation_copy (this, source)
subroutine	perturbation_setup_dir (this, dir, dir2)
subroutine	perturbation_apply_batch (this, namespace, space, gr, hm, f_in, f_out)
subroutine	dperturbation_expectation_density (this, namespace, space, gr, hm, st, psia, psib, density, perturbation_order)
	This routine includes occupations for psib if perturbation_order == 2, correct if used as \( <\psi(0)|H(2)|\psi(0)> \). It does not include occupations if perturbation_order == 1, correct if used as <psi(0)|H(1)|psi(1)> since the LR wavefunctions include the occupation. This routine must be modified if used differently than these two ways. More...
real(real64) function	dperturbation_expectation_value (this, namespace, space, gr, hm, st, psia, psib, perturbation_order)
real(real64) function	dperturbation_states_elec_expectation_value (this, namespace, space, gr, hm, st, perturbation_order)
subroutine	zperturbation_expectation_density (this, namespace, space, gr, hm, st, psia, psib, density, perturbation_order)
	This routine includes occupations for psib if perturbation_order == 2, correct if used as \( <\psi(0)|H(2)|\psi(0)> \). It does not include occupations if perturbation_order == 1, correct if used as <psi(0)|H(1)|psi(1)> since the LR wavefunctions include the occupation. This routine must be modified if used differently than these two ways. More...
complex(real64) function	zperturbation_expectation_value (this, namespace, space, gr, hm, st, psia, psib, perturbation_order)
complex(real64) function	zperturbation_states_elec_expectation_value (this, namespace, space, gr, hm, st, perturbation_order)

Function/Subroutine Documentation

perturbation_copy()

subroutine, public perturbation_oct_m::perturbation_copy	(	class(perturbation_t), intent(out)	this,
		class(perturbation_t), intent(in)	source
	)

Definition at line 253 of file perturbation.F90.

perturbation_setup_dir()

subroutine perturbation_oct_m::perturbation_setup_dir ( class(perturbation_t), intent(inout)  this, integer, intent(in)  dir, integer, intent(in), optional  dir2  )

private

Definition at line 266 of file perturbation.F90.

perturbation_apply_batch()

subroutine perturbation_oct_m::perturbation_apply_batch ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(wfs_elec_t), intent(in)  f_in, type(wfs_elec_t), intent(inout)  f_out  )

private

Definition at line 280 of file perturbation.F90.

dperturbation_expectation_density()

subroutine perturbation_oct_m::dperturbation_expectation_density ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, real(real64), dimension(:, :, :, st%d%kpt%start:), intent(in), contiguous  psia, real(real64), dimension(:, :, :, st%d%kpt%start:), intent(in), contiguous  psib, real(real64), dimension(:), intent(out), contiguous  density, integer, intent(in), optional  perturbation_order  )

private

This routine includes occupations for psib if perturbation_order == 2, correct if used as \( <\psi(0)|H(2)|\psi(0)> \). It does not include occupations if perturbation_order == 1, correct if used as <psi(0)|H(1)|psi(1)> since the LR wavefunctions include the occupation. This routine must be modified if used differently than these two ways.

Definition at line 404 of file perturbation.F90.

dperturbation_expectation_value()

real(real64) function perturbation_oct_m::dperturbation_expectation_value ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, real(real64), dimension(:, :, :, st%d%kpt%start:), intent(in)  psia, real(real64), dimension(:, :, :, st%d%kpt%start:), intent(in)  psib, integer, intent(in), optional  perturbation_order  )

private

Definition at line 454 of file perturbation.F90.

dperturbation_states_elec_expectation_value()

real(real64) function perturbation_oct_m::dperturbation_states_elec_expectation_value ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, integer, intent(in), optional  perturbation_order  )

private

Definition at line 492 of file perturbation.F90.

zperturbation_expectation_density()

subroutine perturbation_oct_m::zperturbation_expectation_density ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, complex(real64), dimension(:, :, :, st%d%kpt%start:), intent(in), contiguous  psia, complex(real64), dimension(:, :, :, st%d%kpt%start:), intent(in), contiguous  psib, complex(real64), dimension(:), intent(out), contiguous  density, integer, intent(in), optional  perturbation_order  )

private

This routine includes occupations for psib if perturbation_order == 2, correct if used as \( <\psi(0)|H(2)|\psi(0)> \). It does not include occupations if perturbation_order == 1, correct if used as <psi(0)|H(1)|psi(1)> since the LR wavefunctions include the occupation. This routine must be modified if used differently than these two ways.

Definition at line 626 of file perturbation.F90.

zperturbation_expectation_value()

complex(real64) function perturbation_oct_m::zperturbation_expectation_value ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, complex(real64), dimension(:, :, :, st%d%kpt%start:), intent(in)  psia, complex(real64), dimension(:, :, :, st%d%kpt%start:), intent(in)  psib, integer, intent(in), optional  perturbation_order  )

private

Definition at line 676 of file perturbation.F90.

zperturbation_states_elec_expectation_value()

complex(real64) function perturbation_oct_m::zperturbation_states_elec_expectation_value ( class(perturbation_t), intent(in)  this, type(namespace_t), intent(in)  namespace, class(space_t), intent(in)  space, type(grid_t), intent(in)  gr, type(hamiltonian_elec_t), intent(in)  hm, type(states_elec_t), intent(in)  st, integer, intent(in), optional  perturbation_order  )

private

Definition at line 714 of file perturbation.F90.