born_charges_oct_m Module Reference

Data Types
type	born_charges_t

Functions/Subroutines
subroutine, public	born_charges_init (this, namespace, natoms, val_charge, qtot, dim)
subroutine, public	born_charges_end (this)
subroutine	correct_born_charges (this, natoms, dim)
	The sum over atoms of a given tensor component of the born charges should be Z delta_ij to satisfy the acoustic sum rule, where Z is total charge of system. More...
subroutine, public	born_output_charges (this, atom, charge, natoms, namespace, dim, dirname, write_real)

Function/Subroutine Documentation

born_charges_init()

subroutine, public born_charges_oct_m::born_charges_init	(	type(born_charges_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	natoms,
		real(real64), intent(in)	val_charge,
		real(real64), intent(in)	qtot,
		integer, intent(in)	dim
	)

Definition at line 148 of file born_charges.F90.

born_charges_end()

subroutine, public born_charges_oct_m::born_charges_end

(

type(born_charges_t), intent(inout)

this

)

Definition at line 188 of file born_charges.F90.

correct_born_charges()

subroutine born_charges_oct_m::correct_born_charges ( type(born_charges_t), intent(inout)  this, integer, intent(in)  natoms, integer, intent(in)  dim  )

private

The sum over atoms of a given tensor component of the born charges should be Z delta_ij to satisfy the acoustic sum rule, where Z is total charge of system.

Definition at line 203 of file born_charges.F90.

born_output_charges()

subroutine, public born_charges_oct_m::born_output_charges	(	type(born_charges_t), intent(inout)	this,
		type(atom_t), dimension(:), intent(in)	atom,
		real(real64), dimension(:), intent(in)	charge,
		integer, intent(in)	natoms,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	dim,
		character(len=*), intent(in)	dirname,
		logical, intent(in)	write_real
	)

Parameters

[in]

write_real

set write_real to true if they are all real, to suppress writing imaginary part and phase

Definition at line 231 of file born_charges.F90.