Output structure in block Davidson relaxations

In the case of block Davidson computations, several vectors of coefficients are relaxed simultaneously using the same set of orbitals. Consequently, the structure of the output changes as specified in the following tables 16, and 17.

Table 16: Structure of the <time>coef.dat files for block Davidson computations

Column $1$	Column $2$ to Column $2 \cdot$   blocksize$+1$
N$^o$ of Coefficient	Real and imaginary part of the coefficient for each vector in the block

Table 17: <time>orbs.dat file structure for block Davidson computations.

Column $1$ to $3$	Column $4$	Column $5$	Column $6$ & $7$	Column $8$ & $9$ to $(8+2M)$ & $(9+2M)$	$\cdots$
$x,y,z$	DVR weight	$V(x,y,z,t)$	$\rho _{(NO)}(x,y,z;t)$	$\phi ^{(NO)}_M(x,y,z;t)$ to $\phi ^{(NO)}_1(x,y,z;t)$	Repeat columns $6\cdots9+2M$ for all vectors in the block

This table explains the column structure of the <time>orbs.dat output files of the main or analysis program in the case of Block-Davidson relaxations. $x,y,z$ are the spatial coordinates, $V(x,y,z,t)$ is the one-body potential, $\rho _{(NO)}(x,y,z;t)$ is the density in natural orbitals, and $\phi ^{(NO)}_M(x,y,z;t)$ to $\phi ^{(NO)}_1(x,y,z;t)$ are the natural orbitals. Please note, that some of the quantities are complex numbers which then are output decomposed in their real and imaginary parts in two columns (as specified by the column numbers). Importantly, the dots $\cdots$ imply that the columns $6$ to $9+2M$ are repeated for all the wavefunctions in the block Davidson computation.

For every vector in the block, a separate file with natural occupations is generated whose structure is identical to table 11. The naming convention for these files is NO_PR.BL<state> where <state> stands for the index of the vector in the block.