Differences

This shows you the differences between two versions of the page.

--- codestructure [2013/10/10 12:00] – [Overall Structure] 159.92.9.130
+++ dev:codestructure [2017/01/03 15:51] – correct typo pseewald
@@ Line 7: / Line 7: @@
   * ''qs_*'' for Quickstep related source codes (Hamiltonian construction, integration, collocation, energy minimisation and SCF cycle etc)
   * ''xc_*'' for Exchange-Correlation functionals used by Quickstep
   * ''md_*'' for Molecular Dynamics related source codes
   * ''mc_*'' for Quantum Monte Carlo related source codes
@@ Line 13: / Line 13: @@
   * ''input_*'' for general input functions of CP2K
   * ''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
   * ''admm_*'' for auxilliary density matrix (ADMM) method related codes
@@ Line 28: / Line 28: @@
   * Extensive use of Fortran modules, and there are //no// global variables
   * 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 ======
@@ Line 47: / Line 48: @@
   * Integration
   * 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, 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''