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documentation:language_reference:functions:createatomicindicesdict [2018/06/21 15:15] – created Simon Heinze | documentation:language_reference:functions:createatomicindicesdict [2018/06/21 16:27] – Linked to CreateAtomicIndicesList Simon Heinze | ||
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### | ### | ||
- | alligned paragraph text | + | CreateAtomicIndicesDict(orbs) takes a list of strings and tries to interpret each as an atomic orbital by checking the last characters. If these are either ' |
+ | |||
+ | The function then assigns quantum numbers to these states. These can be accessed via the first return argument evaluated at the name of the orbital. The function furthermore creates an entry " | ||
+ | |||
+ | Compare // | ||
### | ### | ||
===== Input ===== | ===== Input ===== | ||
- | * bla : Integer | + | * // |
- | * bla2 : Real | + | * // |
===== Output ===== | ===== Output ===== | ||
- | * bla : real | + | * // |
+ | * //NF//: The number of fermionic states in the system. | ||
===== Example ===== | ===== Example ===== | ||
### | ### | ||
- | description text | + | A small Example: |
### | ### | ||
==== Input ==== | ==== Input ==== | ||
<code Quanty Example.Quanty> | <code Quanty Example.Quanty> | ||
- | -- some example code | + | orbitalsNonRel = {" |
+ | orbitalsRel = {" | ||
+ | |||
+ | groupingsNonRel = { {" | ||
+ | |||
+ | IndNonRel, NFNonRel = CreateAtomicIndicesDict(orbitalsNonRel, | ||
+ | IndRel, NFRel = CreateAtomicIndicesDict(orbitalsRel) | ||
+ | |||
+ | print(" | ||
+ | print(IndNonRel) | ||
+ | |||
+ | print(" | ||
+ | print(NFNonRel) | ||
+ | |||
+ | print(" | ||
+ | print(IndRel) | ||
+ | |||
+ | print(" | ||
+ | print(NFRel) | ||
</ | </ | ||
==== Result ==== | ==== Result ==== | ||
<file Quanty_Output> | <file Quanty_Output> | ||
- | text produced as output | + | IndNonRel: |
+ | { All = { 0 , 1 , 2 , 3 , 4 , 6 , 8 , 5 , 7 , 9 , 10 , 11 , 12 , 14 , 16 , 18 , 20 , 13 , 15 , 17 , 19 , 21 } , | ||
+ | Fe_3s_Up = { 11 } , | ||
+ | Fe_2p = { 4 , 6 , 8 , 5 , 7 , 9 } , | ||
+ | Fe_2s_Dn = { 2 } , | ||
+ | Fe_3d_Dn = { 12 , 14 , 16 , 18 , 20 } , | ||
+ | Fe_3s = { 10 , 11 } , | ||
+ | Fe_3d = { 12 , 14 , 16 , 18 , 20 , 13 , 15 , 17 , 19 , 21 } , | ||
+ | Fe_2s = { 2 , 3 } , | ||
+ | Fe_2p_Dn = { 4 , 6 , 8 } , | ||
+ | H_states = { 0 , 1 } , | ||
+ | Fe_2p_Up = { 5 , 7 , 9 } , | ||
+ | H_1s = { 0 , 1 } , | ||
+ | Fe_states = { 2 , 3 , 4 , 6 , 8 , 5 , 7 , 9 , 10 , 11 , 12 , 14 , 16 , 18 , 20 , 13 , 15 , 17 , 19 , 21 } , | ||
+ | all = { 0 , 1 , 2 , 3 , 4 , 6 , 8 , 5 , 7 , 9 , 10 , 11 , 12 , 14 , 16 , 18 , 20 , 13 , 15 , 17 , 19 , 21 } , | ||
+ | H_1s_Up = { 1 } , | ||
+ | Fe_3s_Dn = { 10 } , | ||
+ | Fe_2s_Up = { 3 } , | ||
+ | H_1s_Dn = { 0 } , | ||
+ | Fe_3d_Up = { 13 , 15 , 17 , 19 , 21 } } | ||
+ | |||
+ | NFNonRel: | ||
+ | 22 | ||
+ | |||
+ | IndRel: | ||
+ | { All = { 0 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 } , | ||
+ | Fe_2s12 = { 2 , 3 } , | ||
+ | Fe_2p32 = { 8 , 9 , 10 , 11 } , | ||
+ | Fe_3s12 = { 4 , 5 } , | ||
+ | H_1s12 = { 0 , 1 } , | ||
+ | all = { 0 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 } , | ||
+ | Fe_3d32 = { 12 , 13 , 14 , 15 } , | ||
+ | Fe_3d52 = { 16 , 17 , 18 , 19 , 20 , 21 } , | ||
+ | Fe_2p12 = { 6 , 7 } } | ||
+ | |||
+ | NFRel: | ||
+ | 22 | ||
</ | </ | ||