dev:codestructure
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codestructure [2013/10/10 11:59] – 159.92.9.130 | dev:codestructure [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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* '' | * '' | ||
- | * '' | + | * '' |
* '' | * '' | ||
* '' | * '' | ||
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* '' | * '' | ||
* '' | * '' | ||
- | * '' | + | * '' |
* '' | * '' | ||
* '' | * '' | ||
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====== Overall Structure ====== | ====== Overall Structure ====== | ||
- | * Extensive use of Fortran modules, and there are **no** global variables | + | * Extensive use of Fortran modules, and there are //no// global variables |
* Major parts of the CP2K code are compiled into separate libraries, for example: | * Major parts of the CP2K code are compiled into separate libraries, for example: | ||
- | * '' | + | * '' |
+ | * each library corresponds to a '' | ||
====== Structure of Quickstep ====== | ====== Structure of Quickstep ====== | ||
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* Integration | * Integration | ||
* Linear algebraic operations | * Linear algebraic operations | ||
+ | * Fast Fourier Transforms | ||
+ | |||
+ | ===== Data Structure of Key Variables ===== | ||
+ | |||
+ | This subsection is the modules containing the definition the key data used in Quickstep calculations | ||
+ | |||
+ | * Electronic density and its derivatives, | ||
+ | * Module: '' | ||
+ | * File: '' | ||
+ | * Container type: '' | ||
+ | |||
dev/codestructure.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1