ENERGY_WINDOWS

Controls the printing of the DOS from the density matrix. This allows the calculation of the DOS even in density matrix based REAL_TIME_PROPAGATION and LS_SCF. However, it requires a cubically scaling diagonalization of the Hamiltonian. Hartree-Fock NYI, values will be wrong. Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. Assumes absence of spin polarization (so far). [Edit on GitHub]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• COMMON_ITERATION_LEVELS

• EPS_FILTER

• FILENAME

• LOG_PRINT_KEY

• N_WINDOWS

• PRINT_CUBES

• RANGE

• RESTRICT_RANGE

• STRIDE

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

Lone keyword: SILENT

Usage: silent

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NUMERIC

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

• NO Do not mark last iteration specifically

• NUMERIC Mark last iteration with its iteration number

• SYMBOLIC Mark last iteration with lowercase letter l

If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 3

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

EPS_FILTER: real = 1.00000000E-014

Usage: EPS_FILTER 1.0E-6

Filtering threshold for sparse matrix operations. [Edit on GitHub]

FILENAME: string = energy-windows

Usage: FILENAME ./filename

controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

N_WINDOWS: integer = 100

Usage: N_WINDOWS 200

The number of energy windows. [Edit on GitHub]

PRINT_CUBES: logical = F

Lone keyword: T

Usage: DENSITY_PROPAGATION .TRUE.

Print the energy windows to cube files [Edit on GitHub]

RANGE: real = 1.00000000E+000

Usage: RANGE 1

If the RESTRICT_RANGE keyword is set, then all energy widnows will be placed in an interval from from the fermi level minus to the fermi level plus this keyword [Edit on GitHub]

RESTRICT_RANGE: logical = F

Lone keyword: T

Usage: RESTRICT_RANGE .TRUE.

Restricts the energy windows to states close to the fermi level [Edit on GitHub]

STRIDE: integer = 2 2 2

Usage: STRIDE 2 2 2

The stride (X,Y,Z) used to write the energy windows cube files (if enabled) (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components. [Edit on GitHub]

__CONTROL_VAL: integer = 8

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]