 |
Octopus
|
|
Octopus
|
This module defines the unit system, used for input and output. More...
This module defines the unit system, used for input and output.
Atomic weights should be read in "atomic mass units" (u) (not to be confused with mass in "atomic units"), that is, it should be given the relative atomic weight). 1 u is roughly the mass of the proton, and exactly one twelfth of mass of the ^{12}C isotope. The relation of the atomic mass unit and the atomic unit of mass, au_[mass], is:
1 au_[mass] = 5.485799110e-4 u
Data Types | |
| type | unit_system_t |
Functions/Subroutines | |
| subroutine, public | unit_system_init (namespace) |
| subroutine, public | unit_system_get (uu, cc) |
| subroutine | unit_system_init_atomic (uu) |
| These routines output the unit-conversion factors, defined by [a.u.] = input*u.unit, output = [a.u.]/u.unit. More... | |
| subroutine | unit_system_init_ev_ang (uu) |
| subroutine, public | unit_system_from_file (uu, fname, namespace, ierr) |
| This is a very primitive procedure that attempts to find out which units were used to write an octopus file, whether "multipoles", "cross_section_tensor", etc. More... | |
Variables | |
| type(unit_system_t), public | units_inp |
| the units systems for reading and writing More... | |
| type(unit_system_t), public | units_out |
| type(unit_t), public | unit_one |
| some special units required for particular quantities More... | |
| type(unit_t), public | unit_angstrom |
| For XYZ files. More... | |
| type(unit_t), public | unit_ppm |
| Parts per million. More... | |
| type(unit_t), public | unit_debye |
| For dipoles. More... | |
| type(unit_t), public | unit_invcm |
| For vibrational frequencies. More... | |
| type(unit_t), public | unit_susc_ppm_cgs |
| Some magnetic stuff. More... | |
| type(unit_t), public | unit_kelvin |
| For converting energies into temperatures. More... | |
| type(unit_t), public | unit_femtosecond |
| Time in femtoseconds. More... | |
| type(unit_t), public | unit_amu |
| Mass in atomic mass units (AKA Dalton). More... | |
| type(unit_t), public | unit_kilobytes |
| For small amounts of data (natural code units are bytes) More... | |
| type(unit_t), public | unit_megabytes |
| For large amounts of data (natural code units are bytes) More... | |
| type(unit_t), public | unit_gigabytes |
| For larger amounts of data (natural code units are bytes) More... | |
| type(unit_t), public | unit_ev |
| For output energies in eV. More... | |
| integer, parameter, public | units_atomic = 0 |
| integer, parameter, public | units_eva = 1 |
| integer, parameter, public | units_fs = 2 |
| subroutine, public unit_system_oct_m::unit_system_init | ( | type(namespace_t), intent(in) | namespace | ) |
Definition at line 184 of file unit_system.F90.
| subroutine, public unit_system_oct_m::unit_system_get | ( | type(unit_system_t), intent(out) | uu, |
| integer, intent(in) | cc | ||
| ) |
Definition at line 370 of file unit_system.F90.
|
private |
These routines output the unit-conversion factors, defined by [a.u.] = input*u.unit, output = [a.u.]/u.unit.
Definition at line 394 of file unit_system.F90.
|
private |
Definition at line 443 of file unit_system.F90.
| subroutine, public unit_system_oct_m::unit_system_from_file | ( | type(unit_system_t), intent(inout) | uu, |
| character(len=*), intent(in) | fname, | ||
| type(namespace_t), intent(in) | namespace, | ||
| integer, intent(inout) | ierr | ||
| ) |
This is a very primitive procedure that attempts to find out which units were used to write an octopus file, whether "multipoles", "cross_section_tensor", etc.
Definition at line 490 of file unit_system.F90.
| type(unit_system_t), public unit_system_oct_m::units_inp |
the units systems for reading and writing
Definition at line 161 of file unit_system.F90.
| type(unit_system_t), public unit_system_oct_m::units_out |
Definition at line 161 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_one |
some special units required for particular quantities
For unitless quantities and arithmetics with units.
Definition at line 164 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_angstrom |
For XYZ files.
Definition at line 165 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_ppm |
Parts per million.
Definition at line 166 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_debye |
For dipoles.
Definition at line 167 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_invcm |
For vibrational frequencies.
Definition at line 168 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_susc_ppm_cgs |
Some magnetic stuff.
Definition at line 169 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_kelvin |
For converting energies into temperatures.
Definition at line 170 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_femtosecond |
Time in femtoseconds.
Definition at line 171 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_amu |
Mass in atomic mass units (AKA Dalton).
Definition at line 172 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_kilobytes |
For small amounts of data (natural code units are bytes)
Definition at line 173 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_megabytes |
For large amounts of data (natural code units are bytes)
Definition at line 174 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_gigabytes |
For larger amounts of data (natural code units are bytes)
Definition at line 175 of file unit_system.F90.
| type(unit_t), public unit_system_oct_m::unit_ev |
For output energies in eV.
Definition at line 176 of file unit_system.F90.
| integer, parameter, public unit_system_oct_m::units_atomic = 0 |
Definition at line 178 of file unit_system.F90.
| integer, parameter, public unit_system_oct_m::units_eva = 1 |
Definition at line 178 of file unit_system.F90.
| integer, parameter, public unit_system_oct_m::units_fs = 2 |
Definition at line 178 of file unit_system.F90.
1.9.4