unit conversion facility More...

Data Types
type	cp_unit_type
	stores a unit More...
type	cp_unit_set_type
	stores the default units to be used More...

Functions/Subroutines
subroutine, public	cp_unit_create (unit, string)
	creates a unit parsing a string
elemental subroutine, public	cp_unit_release (unit)
	releases the given unit
character(len=cp_unit_desc_length) function, public	cp_unit_desc (unit, defaults, accept_undefined)
	returns the "name" of the given unit
real(kind=dp) function, public	cp_unit_to_cp2k1 (value, unit, defaults, power)
	transform a value to the internal cp2k units
real(kind=dp) function, public	cp_unit_from_cp2k1 (value, unit, defaults, power)
	converts from the internal cp2k units to the given unit
real(kind=dp) function, public	cp_unit_to_cp2k (value, unit_str, defaults, power)
	converts to the internal cp2k units to the given unit
real(kind=dp) function, public	cp_unit_from_cp2k (value, unit_str, defaults, power)
	converts from the internal cp2k units to the given unit
logical function, public	cp_unit_compatible (ref_unit, unit)
	returs true if the two units are compatible
subroutine, public	cp_unit_set_create (unit_set, name)
	initializes the given unit set
subroutine, public	cp_unit_set_release (unit_set)
	releases the given unit set
subroutine, public	export_units_as_xml (iw)
	Exports all available units as XML.

Variables
integer, parameter, public	cp_ukind_none = 0
integer, parameter, public	cp_ukind_energy = 1
integer, parameter, public	cp_ukind_length = 2
integer, parameter, public	cp_ukind_temperature = 3
integer, parameter, public	cp_ukind_angle = 4
integer, parameter, public	cp_ukind_pressure = 5
integer, parameter, public	cp_ukind_time = 6
integer, parameter, public	cp_ukind_mass = 7
integer, parameter, public	cp_ukind_undef = 8
integer, parameter, public	cp_ukind_potential = 9
integer, parameter, public	cp_ukind_force = 10
integer, parameter, public	cp_ukind_efield = 11
integer, parameter, public	cp_ukind_dipole = 12
integer, parameter, public	cp_ukind_max = 12
integer, parameter, public	cp_units_none = 100
integer, parameter, public	cp_units_au = 101
integer, parameter, public	cp_units_m_e = 110
integer, parameter, public	cp_units_amu = 111
integer, parameter, public	cp_units_kg = 112
integer, parameter, public	cp_units_hartree = 130
integer, parameter, public	cp_units_wavenum = 131
integer, parameter, public	cp_units_joule = 132
integer, parameter, public	cp_units_kcalmol = 133
integer, parameter, public	cp_units_ry = 134
integer, parameter, public	cp_units_ev = 135
integer, parameter, public	cp_units_kjmol = 136
integer, parameter, public	cp_units_jmol = 137
integer, parameter, public	cp_units_kev = 138
integer, parameter, public	cp_units_bohr = 140
integer, parameter, public	cp_units_angstrom = 141
integer, parameter, public	cp_units_m = 142
integer, parameter, public	cp_units_pm = 143
integer, parameter, public	cp_units_nm = 144
integer, parameter, public	cp_units_k = 150
integer, parameter, public	cp_units_bar = 161
integer, parameter, public	cp_units_atm = 162
integer, parameter, public	cp_units_kbar = 163
integer, parameter, public	cp_units_pa = 164
integer, parameter, public	cp_units_mpa = 165
integer, parameter, public	cp_units_gpa = 166
integer, parameter, public	cp_units_rad = 170
integer, parameter, public	cp_units_deg = 171
integer, parameter, public	cp_units_fs = 180
integer, parameter, public	cp_units_s = 181
integer, parameter, public	cp_units_wn = 182
integer, parameter, public	cp_units_ps = 183
integer, parameter, public	cp_units_volt = 190
integer, parameter, public	cp_units_newton = 200
integer, parameter, public	cp_units_mnewton = 201
integer, parameter, public	cp_units_volt_per_m = 202
integer, parameter, public	cp_units_volt_per_nm = 203
integer, parameter, public	cp_units_volt_per_angstrom = 204
integer, parameter, public	cp_units_debye = 210
integer, parameter, public	cp_units_e_angstrom = 211
integer, parameter, public	cp_units_c_m = 212
integer, parameter, public	cp_unit_max_kinds = 8
integer, parameter, public	cp_unit_basic_desc_length = 15
integer, parameter, public	cp_unit_desc_length = cp_unit_max_kinds*cp_unit_basic_desc_length

Detailed Description

unit conversion facility

Units are complex, this module does not try to be very smart, for
example SI prefixes are not supported automatically, and
which kinds are really basic can change depending on the system of
units chosen, and equivalences are not always catched.

This is thought as a simple conversion facility for the input and output.
If you need something more you are probably better off using the
physcon module directly.

Note: One design choice was not to use dynamically allocated elements to reduce the possibility of leaks. Needs to be extended (for example charge,...) I just added the units and kinds that I needed. Used by the parser Should keep an unsorted/uncompressed version for nicer labels?

History: 01.2005 created [fawzi]

Author: fawzi

Function/Subroutine Documentation

◆ cp_unit_create()

subroutine, public cp_units::cp_unit_create	(	type(cp_unit_type), intent(out)	unit,
		character(len=*), intent(in)	string )

creates a unit parsing a string

Parameters

unit	the unit to initialize
string	the string containing the description of the unit

Author: fawzi

Definition at line 173 of file cp_units.F.

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◆ cp_unit_release()

elemental subroutine, public cp_units::cp_unit_release ( type(cp_unit_type), intent(in) unit )

releases the given unit

Parameters

unit	the unit to release

Author: fawzi

Note: at the moment not needed, there for completeness

Definition at line 586 of file cp_units.F.

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◆ cp_unit_desc()

character(len=cp_unit_desc_length) function, public cp_units::cp_unit_desc	(	type(cp_unit_type), intent(in)	unit,
		type(cp_unit_set_type), intent(in), optional	defaults,
		logical, intent(in), optional	accept_undefined )

returns the "name" of the given unit

Parameters

unit	the unit to describe
defaults	defaults for the undefined units, optional
accept_undefined	if defaults is not present or is not associated whether undefined units should be accepted (defaults to false)

Returns: ...

Author: fawzi

Definition at line 1166 of file cp_units.F.

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◆ cp_unit_to_cp2k1()

real(kind=dp) function, public cp_units::cp_unit_to_cp2k1	(	real(kind=dp), intent(in)	value,
		type(cp_unit_type), intent(in)	unit,
		type(cp_unit_set_type), intent(in), optional	defaults,
		integer, intent(in), optional	power )

transform a value to the internal cp2k units

Parameters

value	the value to convert
unit	the unit of the result
defaults	the defaults unit for those that are left free (cp_units_none)
power	the power of the unit (defaults to 1)

Returns: ...

Author: fawzi

Definition at line 1216 of file cp_units.F.

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◆ cp_unit_from_cp2k1()

real(kind=dp) function, public cp_units::cp_unit_from_cp2k1	(	real(kind=dp), intent(in)	value,
		type(cp_unit_type), intent(in)	unit,
		type(cp_unit_set_type), intent(in), optional	defaults,
		integer, intent(in), optional	power )

converts from the internal cp2k units to the given unit

Parameters

value	the value to convert
unit	the unit of the result
defaults	the defaults unit for those that are left free (cp_units_none)
power	the power of the unit (defaults to 1)

Returns: ...

Author: fawzi

Definition at line 1252 of file cp_units.F.

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◆ cp_unit_to_cp2k()

real(kind=dp) function, public cp_units::cp_unit_to_cp2k	(	real(kind=dp), intent(in)	value,
		character(len=*), intent(in)	unit_str,
		type(cp_unit_set_type), intent(in), optional	defaults,
		integer, intent(in), optional	power )

converts to the internal cp2k units to the given unit

Parameters

value	the value to convert
unit_str	the unit of the result as string
defaults	the defaults unit for those that are left free (cp_units_none)
power	the power of the unit (defaults to 1)

Returns: ...

Author: fawzi

Definition at line 1281 of file cp_units.F.

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◆ cp_unit_from_cp2k()

real(kind=dp) function, public cp_units::cp_unit_from_cp2k	(	real(kind=dp), intent(in)	value,
		character(len=*), intent(in)	unit_str,
		type(cp_unit_set_type), intent(in), optional	defaults,
		integer, intent(in), optional	power )

converts from the internal cp2k units to the given unit

Parameters

value	the value to convert
unit_str	the unit of the result as string
defaults	the defaults unit for those that are left free (cp_units_none)
power	the power of the unit (defaults to 1)

Returns: ...

Author: fawzi

Definition at line 1310 of file cp_units.F.

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◆ cp_unit_compatible()

logical function, public cp_units::cp_unit_compatible	(	type(cp_unit_type), intent(in)	ref_unit,
		type(cp_unit_type), intent(in)	unit )

returs true if the two units are compatible

Parameters

ref_unit	...
unit	...

Returns: ...

Author: Teodoro Laino [tlaino] - 11.2007 - University of Zurich

Definition at line 1336 of file cp_units.F.

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◆ cp_unit_set_create()

subroutine, public cp_units::cp_unit_set_create	(	type(cp_unit_set_type), intent(out)	unit_set,
		character(len=*), intent(in)	name )

initializes the given unit set

Parameters

unit_set	the set to initialize
name	the name of the set, used for the dafault initialization of the various units

Author: fawzi

Definition at line 1359 of file cp_units.F.

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◆ cp_unit_set_release()

subroutine, public cp_units::cp_unit_set_release ( type(cp_unit_set_type), intent(inout) unit_set )

releases the given unit set

Parameters

unit_set the unit set to release

Author: fawzi

Definition at line 1436 of file cp_units.F.

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◆ export_units_as_xml()

subroutine, public cp_units::export_units_as_xml ( integer, intent(in) iw )

Exports all available units as XML.

Parameters

iw ...

Author: Ole Schuett

Definition at line 1453 of file cp_units.F.

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