Contains type definitions and procedures for those types
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | parameter | :: | sp | = | real32 | |
| integer, | public, | parameter | :: | dp | = | real64 |
Add state "state" to the array of states "states"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_state_nohfs), | intent(in) | :: | state | |||
| type(asymtop_state_nohfs), | intent(inout), | allocatable | :: | states(:) |
Add state "state" to the array of states "states"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_state_hfs), | intent(in) | :: | state | |||
| type(asymtop_state_hfs), | intent(inout), | allocatable | :: | states(:) |
Add transition "transition" to the array of transitions "transitions"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_nohfs), | intent(in) | :: | transition | |||
| type(asymtop_transition_nohfs), | intent(inout), | allocatable | :: | transitions(:) |
Add transition "transition" to the array of transitions "transitions"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_hfs), | intent(in) | :: | transition | |||
| type(asymtop_transition_hfs), | intent(inout), | allocatable | :: | transitions(:) |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | dN | |||
| integer, | intent(in) | :: | dKa | |||
| integer, | intent(in) | :: | dKc | |||
| integer, | intent(in) | :: | dJ | |||
| integer, | intent(in) | :: | dItot | |||
| integer, | intent(in) | :: | dF | |||
| real(kind=dp), | intent(in) | :: | E | |||
| real(kind=dp), | intent(in) | :: | EinstA |
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | dN | |||
| integer, | intent(in) | :: | dKa | |||
| integer, | intent(in) | :: | dKc | |||
| real(kind=dp), | intent(in) | :: | E | |||
| real(kind=dp), | intent(in) | :: | EinstA | |||
| integer, | intent(in), | optional | :: | degen |
Check if the state "state" is in the array of states "states"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_state_nohfs), | intent(in) | :: | state | |||
| type(asymtop_state_nohfs), | intent(in), | allocatable | :: | states(:) | ||
| integer, | intent(out) | :: | i |
Check if the state "state" is in the array of states "states"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_state_hfs), | intent(in) | :: | state | |||
| type(asymtop_state_hfs), | intent(in), | allocatable | :: | states(:) | ||
| integer, | intent(out) | :: | i |
Check if the transition "transition" is in the array of transitions "transitions"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_nohfs), | intent(in) | :: | transition | |||
| type(asymtop_transition_nohfs), | intent(in), | allocatable | :: | transitions(:) | ||
| integer, | intent(out) | :: | i |
Check if the transition "transition" is in the array of transitions "transitions"
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_hfs), | intent(in) | :: | transition | |||
| type(asymtop_transition_hfs), | intent(in), | allocatable | :: | transitions(:) | ||
| integer, | intent(out) | :: | i |
Sort the last element in the array to where it should go, assuming the rest of the array is sorted. Optionally return the index of the sorted element
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_hfs), | intent(inout) | :: | transitions(:) |
The array of transitions |
||
| integer, | intent(out), | optional | :: | iout |
The array to which the last state was sorted |
Sort the last element in the array to where it should go, assuming the rest of the array is sorted. Optionally return the index of the sorted element
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_nohfs), | intent(inout) | :: | transitions(:) |
The array of transitions |
||
| integer, | intent(out), | optional | :: | iout |
The array to which the last state was sorted |
Insertion sort the array transitions, without assuming that it is sorted
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_hfs), | intent(inout) | :: | transitions(:) |
The array of transitions |
Insertion sort the array transitions, without assuming that it is sorted
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(asymtop_transition_nohfs), | intent(inout) | :: | transitions(:) |
The array of transitions |
Corresponds to an asymmetric top molecule defined by Q = 23 without the hyperfine splitting, essentially averaged over F
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | dN |
Twice the rotational quantum number of the molecule as a rigid rotor |
|||
| integer, | public | :: | dKa |
Twice the approximate projection of N on the A axis |
|||
| integer, | public | :: | dKc |
Twice the approximate projection of N on the C axis |
|||
| real(kind=dp), | public | :: | E |
The state energy |
|||
| real(kind=dp), | public | :: | EinstA |
The total Einstein coefficient from this state |
Already defined by asymtop state !
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | dN |
Twice the rotational quantum number of the molecule as a rigid rotor |
|||
| integer, | public | :: | dKa |
Twice the approximate projection of N on the A axis |
|||
| integer, | public | :: | dKc |
Twice the approximate projection of N on the C axis |
|||
| real(kind=dp), | public | :: | E |
The state energy |
|||
| real(kind=dp), | public | :: | EinstA |
The total Einstein coefficient from this state |
|||
| integer, | public | :: | degen |
The total hyperfine degeneracy of the state Σ(2F+1) |
Corresponds to an asymmetric top molecule defined by Q = 23 with the hyperfine splitting
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | dN |
Twice the rotational quantum number of the molecule as a rigid rotor |
|||
| integer, | public | :: | dKa |
Twice the approximate projection of N on the A axis |
|||
| integer, | public | :: | dKc |
Twice the approximate projection of N on the C axis |
|||
| real(kind=dp), | public | :: | E |
The state energy |
|||
| real(kind=dp), | public | :: | EinstA |
The total Einstein coefficient from this state |
|||
| integer, | public | :: | dJ |
Twice the total angular momentum of the rotation (N) and the electron spin (S). |
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| integer, | public | :: | dItot |
Twice the nuclear spin quantum number |
|||
| integer, | public | :: | dF |
Twice the angular momentum from the rotation and electrons (J) and the nuclear spin (I). |
Corresponds to a transition
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | freq |
The frequency of the transition |
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| real(kind=dp), | public | :: | EinstA |
The Einstein coefficient A |
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| real(kind=dp), | public | :: | err |
The error |
|||
| integer, | public | :: | dr |
Degrees of freedom |
|||
| integer, | public | :: | gup |
Upper level degeneracy |
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | freq |
The frequency of the transition |
|||
| real(kind=dp), | public | :: | EinstA |
The Einstein coefficient A |
|||
| real(kind=dp), | public | :: | err |
The error |
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| integer, | public | :: | dr |
Degrees of freedom |
|||
| integer, | public | :: | gup |
Upper level degeneracy |
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| type(asymtop_state_hfs), | public | :: | up |
Upper state |
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| type(asymtop_state_hfs), | public | :: | lo |
Lower stat |
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | freq |
The frequency of the transition |
|||
| real(kind=dp), | public | :: | EinstA |
The Einstein coefficient A |
|||
| real(kind=dp), | public | :: | err |
The error |
|||
| integer, | public | :: | dr |
Degrees of freedom |
|||
| integer, | public | :: | gup |
Upper level degeneracy |
|||
| type(asymtop_state_nohfs), | public | :: | up |
Upper state |
|||
| type(asymtop_state_nohfs), | public | :: | lo |
Lower stat |
Sort the last element in the array to where it should go, assuming the rest of the array is sorted
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(asymtop_state), | intent(inout) | :: | states(:) |
The array of states |
||
| integer, | intent(out), | optional | :: | iout |
The array to which the last state was sorted |
Insertion sort the array states, without assuming that it is sorted
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(asymtop_state), | intent(inout) | :: | states(:) |
The array of states |