crystalgeometry Module Reference

Data Types
interface	assignment(=)
type	originunitcell
type	unitcell

Functions/Subroutines
subroutine	array_to_unitcell (resUnitCell, UnitCellParameters)
subroutine	unitcell_to_array (inUnitCell, UnitCellParameters)
subroutine	setunitcellparameters (this)
	Set unit cell's parameters when the vectors are known. More...
subroutine	setunitcellvolume (this)
subroutine	setunitcellmetric (this)
subroutine	setunitcellvectors (this)
subroutine	setunitcellcovectors (this)
type(vector) function	physicaltocrystal (this, PhysicalVector)
type(vector) function	crystaltophysical (this, CrystalVector)
type(vector) function	physicaltoreciprocal (this, PhysicalVector)
type(vector) function	reciprocaltophysical (this, ReciprocalVector)
subroutine	buildbrillouinzone
subroutine	transformcartesiantofractional (unit_cell, cartesian, fractional)
subroutine	transformfractionaltocartesian (unit_cell, fractional, cartesian)
type(unitcell) function, pointer	unit_cell_from_polymorphic (x)
subroutine	deallocate_unitcell (pUnitCell)
	Deallocates a variable of type UnitCell. More...

Function/Subroutine Documentation

array_to_unitcell()

subroutine crystalgeometry::array_to_unitcell	(	class (unitcell), intent(out)	resUnitCell,
		real, dimension(1:6), intent(in)	UnitCellParameters
	)

Warning

Degree2Radian below are needed to conform with the tradition to give the unit cell angles in degrees.

buildbrillouinzone()

subroutine crystalgeometry::buildbrillouinzone

crystaltophysical()

type(vector) function crystalgeometry::crystaltophysical	(	class(unitcell), intent(in)	this,
		type(vector), intent(in)	CrystalVector
	)

deallocate_unitcell()

subroutine crystalgeometry::deallocate_unitcell

(

class(*), intent(inout), pointer

pUnitCell

)

Deallocates a variable of type UnitCell.

physicaltocrystal()

type(vector) function crystalgeometry::physicaltocrystal	(	class(unitcell), intent(in)	this,
		type(vector), intent(in)	PhysicalVector
	)

physicaltoreciprocal()

type(vector) function crystalgeometry::physicaltoreciprocal	(	class(unitcell), intent(in)	this,
		type(vector), intent(in)	PhysicalVector
	)

reciprocaltophysical()

type(vector) function crystalgeometry::reciprocaltophysical	(	class(unitcell), intent(in)	this,
		type(vector), intent(in)	ReciprocalVector
	)

setunitcellcovectors()

subroutine crystalgeometry::setunitcellcovectors

(

class (unitcell), intent(inout)

this

)

setunitcellmetric()

subroutine crystalgeometry::setunitcellmetric

(

class (unitcell), intent(inout)

this

)

setunitcellparameters()

subroutine crystalgeometry::setunitcellparameters

(

class(unitcell), intent(inout)

this

)

Set unit cell's parameters when the vectors are known.

setunitcellvectors()

subroutine crystalgeometry::setunitcellvectors

(

class (unitcell), intent(inout)

this

)

setunitcellvolume()

subroutine crystalgeometry::setunitcellvolume

(

class (unitcell), intent(inout)

this

)

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transformcartesiantofractional()

subroutine crystalgeometry::transformcartesiantofractional	(	type(unitcell), intent(inout)	unit_cell,
		real, dimension(3), intent(inout)	cartesian,
		real, dimension(3), intent(out)	fractional
	)

transformfractionaltocartesian()

subroutine crystalgeometry::transformfractionaltocartesian	(	type(unitcell), intent(inout)	unit_cell,
		real, dimension(3), intent(in)	fractional,
		real, dimension(3), intent(out)	cartesian
	)

unit_cell_from_polymorphic()

type(unitcell) function, pointer crystalgeometry::unit_cell_from_polymorphic

(

class(*), intent(in), pointer

x

)

unitcell_to_array()

subroutine crystalgeometry::unitcell_to_array	(	class (unitcell), intent(in)	inUnitCell,
		real, dimension(1:6), intent(out)	UnitCellParameters
	)