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| documentation:language_reference:functions:blockbanddiagonalize [2025/02/20 12:37] – Sarah Görlitz | documentation:language_reference:functions:blockbanddiagonalize [2025/11/20 03:29] (current) – external edit 127.0.0.1 |
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| ### | ### |
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| ==== Input ==== | ====== Input ====== |
| Case 1: | Case 1: |
| *//matrix//: hermitian matrix | * //matrix//: hermitian matrix |
| *//blockSize//: size of the block (as number) or list of vectors representing the starting states | * //blockSize//: size of the block (as number) or list of vectors representing the starting states |
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| Case 2: | Case 2: |
| *//operator//: hermitian operator | * //operator//: hermitian operator |
| *//wave function //: single wave function of list of wave functions | * //wave function //: single wave function of list of wave functions |
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| Case 3: | Case 3: |
| *//tightbindingObject//: tight binding object | * //tightbindingObject//: tight binding object |
| *//startingBlock //: list of atoms with positions, shells and orbitals used as starting block | * //startingBlock //: list of atoms with positions, shells and orbitals used as starting block |
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| //(Optional) Third argument (in all cases)// | //(Optional) Third argument (in all cases)// |
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| **NTri : (//integer//)maximum number of blocks included (//default: $\infty$//) | *NTri : (//integer//) maximum number of blocks included (//default: $\infty$//) |
| **NOrtho : (//integer//)maximum number of reorthogonalizations ((//default: $\infty$//)) | |
| **ReOrthogonalize: (//boolean//) Use additional Gran-Schmidt orthogonalization after the Löwdin orthogonalization (((//default: True//))) | *NOrtho : (//integer//) maximum number of reorthogonalizations (//default: $\infty$//) |
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| ==== Output ==== | *ReOrthogonalize: (//boolean//) use additional Gran-Schmidt orthogonalization after the Löwdin orthogonalization (//default: true//) |
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| | ====== Output ====== |
| | case1: |
| | *//ResponseFunction//:Response Function in tri representation. |
| | *//matrix//: Transformation Matrix to transform the input matrix into the Block band diagonalized one. |
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| ===== Table of contents ===== | ===== Table of contents ===== |
| {{indexmenu>.#1}} | {{indexmenu>.#1}} |
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