exercises:2015_pitt:hfx
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exercises:2015_pitt:hfx [2015/03/04 12:45] – [Truncated Coulomb operator with long range correction] vondele | exercises:2015_pitt:hfx [2015/03/05 09:01] – [Auxiliary Density Matrix Methods (ADMM)] vondele | ||
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===== Auxiliary Density Matrix Methods (ADMM) ===== | ===== Auxiliary Density Matrix Methods (ADMM) ===== | ||
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+ | ADMM is an approach to mitigate the cost of HFX for large basis sets. In particular, if MOLOPT basis sets are used, standard HFX becomes too expensive (CP2K can not deal efficiently with highly contracted AOs). In ADMM, an '' | ||
+ | |||
+ | ==== 4rd task : introduce ADMM ==== | ||
+ | |||
+ | Make the following changes: | ||
+ | * insert and additional line '' | ||
+ | * insert for each ''& | ||
+ | * insert a secion ''& | ||
+ | |||
+ | < | ||
+ | ! use ADMM | ||
+ | & | ||
+ | ! recommended, | ||
+ | ! each kind will need an AUX_FIT_BASIS_SET. | ||
+ | METHOD BASIS_PROJECTION | ||
+ | ! recommended, | ||
+ | ! can be expensive for large systems | ||
+ | ADMM_PURIFICATION_METHOD MO_DIAG | ||
+ | &END | ||
+ | </ | ||
+ | |||
+ | < | ||
+ | |||
+ | < | ||
+ | |||
+ | Run the input, what's the '' | ||
+ | |||
===== Required files ===== | ===== Required files ===== |
exercises/2015_pitt/hfx.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1