unit conversion facility More...

Functions/Subroutines
subroutine, public	cp_unit_create (unit, string)
	creates a unit parsing a string More...

elemental subroutine, public	cp_unit_release (unit)
	releases the given unit More...

character(len=cp_unit_desc_length) function, public	cp_unit_desc (unit, defaults, accept_undefined)
	returns the "name" of the given unit More...

real(kind=dp) function, public	cp_unit_to_cp2k1 (value, unit, defaults, power)
	transform a value to the internal cp2k units More...

real(kind=dp) function, public	cp_unit_from_cp2k1 (value, unit, defaults, power)
	converts from the internal cp2k units to the given unit More...

real(kind=dp) function, public	cp_unit_to_cp2k (value, unit_str, defaults, power)
	converts to the internal cp2k units to the given unit More...

real(kind=dp) function, public	cp_unit_from_cp2k (value, unit_str, defaults, power)
	converts from the internal cp2k units to the given unit More...

logical function, public	cp_unit_compatible (ref_unit, unit)
	returs true if the two units are compatible More...

subroutine, public	cp_unit_set_create (unit_set, name)
	initializes the given unit set More...

subroutine, public	cp_unit_set_release (unit_set)
	releases the given unit set More...

subroutine, public	print_all_units (unit_nr)
	Prints info on all available units in CP2K. More...

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_max = 10

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_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, dipole,...) 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 162 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 544 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 1034 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 1084 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 1120 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 1149 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 1178 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 1204 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 1227 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 1298 of file cp_units.F.

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◆ print_all_units()

subroutine, public cp_units::print_all_units ( integer, intent(in) unit_nr )

Prints info on all available units in CP2K.

Parameters

unit_nr ...

Author: Teodoro Laino [tlaino] - University of Zurich 10.2008

Definition at line 1315 of file cp_units.F.

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