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codestructure [2013/10/10 12:01] – [Structure of Quickstep] 159.92.9.130dev:codestructure [2020/08/21 10:15] (current) – external edit 127.0.0.1
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   * ''qs_*'' for Quickstep related source codes (Hamiltonian construction, integration, collocation, energy minimisation and SCF cycle etc)   * ''qs_*'' for Quickstep related source codes (Hamiltonian construction, integration, collocation, energy minimisation and SCF cycle etc)
-  * ''xc_*'' for Exchange-Correlation functionals used by Quickstep+  * ''xc_*'' for Exchange-Correlation functionals used by Quickstep 
   * ''md_*'' for Molecular Dynamics related source codes   * ''md_*'' for Molecular Dynamics related source codes
   * ''mc_*'' for Quantum Monte Carlo related source codes   * ''mc_*'' for Quantum Monte Carlo related source codes
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   * ''input_*'' for general input functions of CP2K   * ''input_*'' for general input functions of CP2K
   * ''qmmm_*'' for QM/MM related source codes   * ''qmmm_*'' for QM/MM related source codes
-  * ''messsage_*'' for MPI message passing related source codes+  * ''message_*'' for MPI message passing related source codes
   * ''machine_*'' for architecture dependent codes   * ''machine_*'' for architecture dependent codes
   * ''admm_*'' for auxilliary density matrix (ADMM) method related codes   * ''admm_*'' for auxilliary density matrix (ADMM) method related codes
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   * 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:
-    * ''cp2k_lib'', ''cp2k_base_lib'', ''cp2k_dbcsr_lib'', ''cp2k_ft_lib'' etc.+    * ''libcp2kmain'', ''libcp2kbase'', ''libcp2kdbcsrwrap'', ''libcp2kfft'' etc
 +    * each library corresponds to a ''PACKAGE'' file in ''cp2k/src'' and its subdirectories.
  
 ====== Structure of Quickstep ====== ====== Structure of Quickstep ======
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   * Linear algebraic operations   * Linear algebraic operations
   * Fast Fourier Transforms   * 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, in various representations: sparse matrix in Gaussian basis, function on RS multi-grid, and as planewave coefficients etc. All density data are contained in a single container derived type.
 +    * Module: ''qs_rho_types''
 +    * File: ''qs_rho_types.F''
 +    * Container type: ''qs_rho_type''
 +
  
  
dev/codestructure.1381406485.txt.gz · Last modified: 2020/08/21 10:14 (external edit)