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documentation:language_reference:objects:tightbinding:properties:reciprocalcell [2024/09/16 16:38] – created Maurits W. Haverkort | documentation:language_reference:objects:tightbinding:properties:reciprocalcell [2024/09/18 11:34] (current) – Sina Shokri | ||
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Line 3: | Line 3: | ||
### | ### | ||
- | alligned paragraph text | + | // |
### | ### | ||
Line 9: | Line 9: | ||
### | ### | ||
- | description text | + | A small example: |
### | ### | ||
==== Input ==== | ==== Input ==== | ||
<code Quanty Example.Quanty> | <code Quanty Example.Quanty> | ||
- | -- some example code | + | -- set parameters |
+ | dAB = 0.2 | ||
+ | tnn = 1.1 | ||
+ | -- create the tight binding Hamiltonian | ||
+ | HTB = NewTightBinding() | ||
+ | HTB.Name = " | ||
+ | HTB.Cell = {{sqrt(3), | ||
+ | {sqrt(3/ | ||
+ | {0,0,1}} | ||
+ | HTB.Atoms = { {" | ||
+ | {" | ||
+ | HTB.Hopping = {{" | ||
+ | {" | ||
+ | {" | ||
+ | {" | ||
+ | {" | ||
+ | {" | ||
+ | {" | ||
+ | {" | ||
+ | } | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Name) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Cell) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Atoms) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.NAtoms) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Hopping) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Units) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.NF) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.Hk) | ||
+ | |||
+ | print(" | ||
+ | print(HTB.ReciprocalCell) | ||
</ | </ | ||
==== Result ==== | ==== Result ==== | ||
<file Quanty_Output> | <file Quanty_Output> | ||
- | text produced as output | + | HTB.Name: |
+ | dichalcogenide tight binding | ||
+ | |||
+ | HTB.Cell: | ||
+ | { { 1.7320508075689 , 0 , 0 } , | ||
+ | { 0.86602540378444 , 1.5 , 0 } , | ||
+ | { 0 , 0 , 1 } } | ||
+ | |||
+ | HTB.Atoms: | ||
+ | { { A , | ||
+ | { 0 , 0 , 0 } , | ||
+ | { { p , | ||
+ | { 0 } } } } , | ||
+ | { B , | ||
+ | { 1.7320508075689 , 1 , 0 } , | ||
+ | { { p , | ||
+ | { 0 } } } } } | ||
+ | |||
+ | HTB.NAtoms: | ||
+ | 2 | ||
+ | |||
+ | HTB.Hopping: | ||
+ | Hopping | ||
+ | |||
+ | HTB.Units: | ||
+ | { 2Pi , Angstrom , Absolute } | ||
+ | |||
+ | HTB.NF: | ||
+ | 2 | ||
+ | |||
+ | HTB.Hk: | ||
+ | Hk | ||
+ | |||
+ | HTB.ReciprocalCell: | ||
+ | { { 3.6275987284684 , -2.0943951023932 , 0 } , | ||
+ | { 0 , 4.1887902047864 , 0 } , | ||
+ | { 0 , 0 , 6.2831853071796 } } | ||
</ | </ | ||