vibrations_oct_m Module Reference

Data Types
type	vibrations_t

Functions/Subroutines
subroutine, public	vibrations_init (this, space, natoms, mass, suffix, namespace)
subroutine, public	vibrations_end (this)
character(len=2) pure function, public	vibrations_get_suffix (this)
subroutine, public	vibrations_symmetrize_dyn_matrix (this)
	Symmetrize the dynamical matric, which is real symmetric matrix. More...
subroutine, public	vibrations_normalize_dyn_matrix (this)
real(real64) pure function, public	vibrations_norm_factor (this, iatom, jatom)
subroutine, public	vibrations_out_dyn_matrix_row (this, imat)
	Outputs one row of the dynamical matrix. More...
subroutine, public	vibrations_out_dyn_matrix_header (this)
subroutine, public	vibrations_diag_dyn_matrix (this)
	Diagonalize the dynamical matrix. More...
integer pure function, public	vibrations_get_index (this, iatom, idim)
integer pure function, public	vibrations_get_atom (this, index)
integer pure function, public	vibrations_get_dir (this, index)
subroutine, public	vibrations_output (this)
	Outputs the eigenvectors and eigenenergies of the dynamical matrix. More...

Function/Subroutine Documentation

vibrations_init()

subroutine, public vibrations_oct_m::vibrations_init	(	type(vibrations_t), intent(out)	this,
		class(space_t), intent(in)	space,
		integer, intent(in)	natoms,
		real(real64), dimension(:), intent(in), target	mass,
		character (len=2), intent(in)	suffix,
		type(namespace_t), intent(in), target	namespace
	)

Definition at line 169 of file vibrations.F90.

vibrations_end()

subroutine, public vibrations_oct_m::vibrations_end

(

type(vibrations_t), intent(inout)

this

)

Definition at line 208 of file vibrations.F90.

vibrations_get_suffix()

character(len=2) pure function, public vibrations_oct_m::vibrations_get_suffix

(

type(vibrations_t), intent(in)

this

)

Definition at line 223 of file vibrations.F90.

vibrations_symmetrize_dyn_matrix()

subroutine, public vibrations_oct_m::vibrations_symmetrize_dyn_matrix

(

type(vibrations_t), intent(inout)

this

)

Symmetrize the dynamical matric, which is real symmetric matrix.

Definition at line 232 of file vibrations.F90.

vibrations_normalize_dyn_matrix()

subroutine, public vibrations_oct_m::vibrations_normalize_dyn_matrix

(

type(vibrations_t), intent(inout)

this

)

Definition at line 262 of file vibrations.F90.

vibrations_norm_factor()

real(real64) pure function, public vibrations_oct_m::vibrations_norm_factor	(	type(vibrations_t), intent(in)	this,
		integer, intent(in)	iatom,
		integer, intent(in)	jatom
	)

Definition at line 292 of file vibrations.F90.

vibrations_out_dyn_matrix_row()

subroutine, public vibrations_oct_m::vibrations_out_dyn_matrix_row	(	type(vibrations_t), intent(in)	this,
		integer, intent(in)	imat
	)

Outputs one row of the dynamical matrix.

Definition at line 304 of file vibrations.F90.

vibrations_out_dyn_matrix_header()

subroutine, public vibrations_oct_m::vibrations_out_dyn_matrix_header

(

type(vibrations_t), intent(in)

this

)

Definition at line 332 of file vibrations.F90.

vibrations_diag_dyn_matrix()

subroutine, public vibrations_oct_m::vibrations_diag_dyn_matrix

(

type(vibrations_t), intent(inout)

this

)

Diagonalize the dynamical matrix.

Definition at line 351 of file vibrations.F90.

vibrations_get_index()

integer pure function, public vibrations_oct_m::vibrations_get_index	(	type(vibrations_t), intent(in)	this,
		integer, intent(in)	iatom,
		integer, intent(in)	idim
	)

Definition at line 385 of file vibrations.F90.

vibrations_get_atom()

integer pure function, public vibrations_oct_m::vibrations_get_atom	(	type(vibrations_t), intent(in)	this,
		integer, intent(in)	index
	)

Definition at line 395 of file vibrations.F90.

vibrations_get_dir()

integer pure function, public vibrations_oct_m::vibrations_get_dir	(	type(vibrations_t), intent(in)	this,
		integer, intent(in)	index
	)

Definition at line 404 of file vibrations.F90.

vibrations_output()

subroutine, public vibrations_oct_m::vibrations_output

(

type(vibrations_t), intent(in)

this

)

Outputs the eigenvectors and eigenenergies of the dynamical matrix.

Definition at line 414 of file vibrations.F90.