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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] | |
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] | |
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] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
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