PDOS

Print out the DOS projected per kind and per angular momentum [Edit on GitHub]

Subsections

• EACH
• LDOS
• R_LDOS

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• APPEND

• COMMON_ITERATION_LEVELS

• COMPONENTS

• FILENAME

• LOG_PRINT_KEY

• NLUMO

• OUT_EACH_MO

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = DEBUG

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 = NO

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]

APPEND: logical = F

Lone keyword: T

Usage: APPEND

Append the pdos obtained at different iterations to the pdos output file. By default the file is overwritten [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 1

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]

COMPONENTS: logical = F

Lone keyword: T

Usage: COMPONENTS

Print out pdos distinguishing all angular momentum components. [Edit on GitHub]

FILENAME: string

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]

NLUMO: integer = 0

Usage: NLUMO integer

Number of virtual orbitals to be added to the MO set (-1=all). CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error. [Edit on GitHub]

OUT_EACH_MO: integer = -1

Usage: OUT_EACH_MO integer

Output on the status of the calculation every OUT_EACH_MO states. If -1 no output [Edit on GitHub]

__CONTROL_VAL: integer = 8

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