NAMD_PRINT

Controls the printout required for NAMD with NEWTONX. [Edit on GitHub]

Mentions: ⭐Surface Hopping with NEWTON-X

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: OFF
Lone keyword: SILENT
Usage: silent

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

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

ADD_LAST

Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: 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]

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

COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS

Description: 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]

FILENAME

Type: string
Default: CP2K_NEWTONX
Usage: FILENAME ./filename

Description: 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

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

Description: 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]

PRINT_PHASES

Type: logical
Default: F
Lone keyword: T

Description: Print phases of occupied and virtuals MOs. [Edit on GitHub]

Mentions: ⭐Surface Hopping with NEWTON-X

PRINT_VIRTUALS

Type: logical
Default: F
Lone keyword: T

Description: Print occupied AND virtual molecular orbital coefficients [Edit on GitHub]

SCALE_WITH_PHASES

Type: logical
Default: F
Lone keyword: T

Description: Scale ES eigenvectors with phases of occupied and virtuals MOs. [Edit on GitHub]

__CONTROL_VAL

Type: integer
Default: 8

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