Back to the main page of this manual  Input reference of CP2K version 9.0 
CP2K_INPUT /
FORCE_EVAL /
MIXED /
MIXED_CDFT /
BLOCK_DIAGONALIZE
BLOCK {Integer} ... 

Defines which CDFT states are included in a block. Each repetition of this keyword defines a new block. The Hamiltonian matrix elements of the requested states are collected into a new matrix and subsequently diagonalized. The eigenvectors of this matrix are used to rotate the matrix blocks describing the interactions between blocks. [Edit on GitHub]  
This keyword can be repeated and it expects a list of integers. 
IGNORE_EXCITED {Logical} 

Ignore excited states related to each block when constructing the new mixed CDFT Hamiltonian. This reduces the dimensionality of the Hamiltonian. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
RECURSIVE_DIAGONALIZATION {Logical} 

Perform block diagonalization recursively until only two blocks remain. For example, if the elements of a 8x8 matrix are first collected into 4 blocks (using keyword BLOCK), this keyword will transform the matrix to a 2x2 matrix (8x8 > 4x4 > 2x2). In this example, the blocks of the 2x2 matrix would be assembled from the first and last 2 blocks of the 4x4 matrix. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
Back to the main page of this manual or the CP2K home page  (Last update: 6.5.2021) 