Section BLOCK_DIAGONALIZE

• Control section to setup block diagonalization of the mixed CDFT Hamiltonian. Constructs a new Hamiltonian by diagonalizing the initial matrix within each block and by rotating the off-diagonal blocks (which represent the interactions between different blocks) by the eigenvectors of diagonal blocks.

• Section path: CP2K_INPUT / FORCE_EVAL / MIXED / MIXED_CDFT / BLOCK_DIAGONALIZE

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • BLOCK
  • IGNORE_EXCITED
  • RECURSIVE_DIAGONALIZATION

• Keyword descriptions

  BLOCK
  	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.
  	This keyword can be repeated and it expects a list of integers.

  IGNORE_EXCITED
  	IGNORE_EXCITED {Logical}
  	Ignore excited states related to each block when constructing the new mixed CDFT Hamiltonian. This reduces the dimensionality of the Hamiltonian.
  	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
  	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.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.