EACH

References: Knizia2013

This section specifies how often this property 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. [Edit on GitHub]

Keywords

• BAND

• BSSE

• CELL_OPT

• EP_LIN_SOLVER

• GEO_OPT

• JUST_ENERGY

• MD

• METADYNAMICS

• PINT

• POWELL_OPT

• QS_SCF

• REPLICA_EVAL

• ROT_OPT

• SHELL_OPT

• SPLINE_FIND_COEFFS

• TDDFT_SCF

• XAS_SCF

• __ROOT__

Keyword descriptions

BAND: integer = 1

Usage: BAND

Iteration level for the BAND calculation steps [Edit on GitHub]

BSSE: integer = 1

Usage: BSSE

Iteration level for the Basis Set Superposition Error (BSSE) calculation [Edit on GitHub]

CELL_OPT: integer = 1

Usage: CELL_OPT

Iteration level for the Cell optimization steps. [Edit on GitHub]

EP_LIN_SOLVER: integer = 1

Usage: EP_LIN_SOLVER

Iteration level for the Energy Perturbation (EP) linear solver [Edit on GitHub]

GEO_OPT: integer = 1

Usage: GEO_OPT

Iteration level for the Geometry optimization steps. [Edit on GitHub]

JUST_ENERGY: integer = 1

Usage: JUST_ENERGY

Iteration level for an ENERGY/ENERGY_FORCE calculation. [Edit on GitHub]

MD: integer = 1

Usage: MD

Iteration level for the MD steps. [Edit on GitHub]

METADYNAMICS: integer = 1

Usage: METADYNAMICS

Iteration level for the METADYNAMICS steps (number of hills added). [Edit on GitHub]

PINT: integer = 1

Usage: PINT

Iteration level for the Path integral md steps. [Edit on GitHub]

POWELL_OPT: integer = 1

Usage: POWELL_OPT

Iteration level for POWELL based optimization steps. [Edit on GitHub]

QS_SCF: integer = 1

Usage: QS_SCF

Iteration level for the SCF steps. [Edit on GitHub]

REPLICA_EVAL: integer = 1

Usage: REPLICA_EVAL

Iteration level for the evaluation of the Replica Environment [Edit on GitHub]

ROT_OPT: integer = 1

Usage: ROT_OPT

Iteration level for the Rotational optimization steps in the Dimer calculation. [Edit on GitHub]

SHELL_OPT: integer = 1

Usage: SHELL_OPT

Iteration level for the Shell-Core distances optimization steps [Edit on GitHub]

SPLINE_FIND_COEFFS: integer = 1

Usage: SPLINE_FIND_COEFFS

Iteration level for the solution of the coefficients of the splines [Edit on GitHub]

TDDFT_SCF: integer = 1

Usage: TDDFT_SCF

Iteration level for the Time-Dependent Density Functional Theory SCF steps. [Edit on GitHub]

XAS_SCF: integer = 1

Usage: XAS_SCF

Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. [Edit on GitHub]

__ROOT__: integer = 1

Usage: __ROOT__

Iteration level for __ROOT__ (fictitious iteration level) [Edit on GitHub]