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Section EACH

Index of all sections. This section is located at __ROOT__%MOTION%PRINT%SHELL_VELOCITIES%EACH.

This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored. This section can not be repeated and can be optional.

Subsections

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Section keywords

Keyword descriptions

__ROOT__
__ROOT__
Iteration level for __ROOT__ (fictitious iteration level)
This optional keyword expects an integer. Default value: 1
JUST_ENERGY
JUST_ENERGY
Iteration level for an ENERGY/ENERGY_FORCE calculation.
This optional keyword expects an integer. Default value: 1
QS_SCF
QS_SCF
Iteration level for the SCF Steps.
This optional keyword expects an integer. Default value: 1
XAS_SCF
XAS_SCF
Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.
This optional keyword expects an integer. Default value: 1
MD
MD
Iteration level for the MD steps.
This optional keyword expects an integer. Default value: 1
METADYNAMICS
METADYNAMICS
Iteration level for the METADYNAMICS steps (number of hills added).
This optional keyword expects an integer. Default value: 1
GEO_OPT
GEO_OPT
Iteration level for the Geometry optimization steps.
This optional keyword expects an integer. Default value: 1
ROT_OPT
ROT_OPT
Iteration level for the Rotational optimization steps in the Dimer Calculation.
This optional keyword expects an integer. Default value: 1
CELL_OPT
CELL_OPT
Iteration level for the Cell optimization steps.
This optional keyword expects an integer. Default value: 1
BAND
BAND
Iteration level for the Band Calculation Steps
This optional keyword expects an integer. Default value: 1
EP_LIN_SOLVER
EP_LIN_SOLVER
Iteration level for the Energy Perturbation (EP) linear solver
This optional keyword expects an integer. Default value: 1
SPLINE_FIND_COEFFS
SPLINE_FIND_COEFFS
Iteration level for the solution of the coefficients of the splines
This optional keyword expects an integer. Default value: 1
REPLICA_EVAL
REPLICA_EVAL
Iteration level for the evaluation of the Replica Environment
This optional keyword expects an integer. Default value: 1
BSSE
BSSE
Iteration level for the Basis Set Superposition Error (BSSE) Calculation
This optional keyword expects an integer. Default value: 1
SHELL_OPT
SHELL_OPT
Iteration level for the Shell-Core distances optimization steps
This optional keyword expects an integer. Default value: 1


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