RI_DENSITY_COEFFS

Controls the printing of the projection of the elecontric density on the RI_HFX basis. n(r) = sum_s c_s*phi_RI_s(r), where c_s = sum_pqr P_pq (pq|r) (r|s)^-1 and | is the RI_METRIC [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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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.

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

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COMMON_ITERATION_LEVELS

Type: integer
Default: 3
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)

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FILENAME

Type: string
Default: RI_DENSITY_COEFFS
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.

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FILE_FORMAT

Type: string
Default: BASIC

Description: Format of file containing density fitting coefficients: BASIC(default)-original format; EXTENDED-format with basis set info.

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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)

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MULTIPLY_BY_RI_2C_INTEGRALS

Type: logical
Default: F
Aliases: MULT_BY_RI, MULT_BY_S, MULT_BY_RI_INTS
Lone keyword: T

Description: Whether the RI density coefficients to be printed should be pre-multiplied by the RI_METRIC 2c-integrals: (r|s)*C_s. Not compatible with the SKIP_RI_METRIC keyword.

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SKIP_RI_METRIC

Type: logical
Default: F
Aliases: SKIP_INVERSE, SKIP_2C_INTS, SKIP_2C_INTEGRALS
Lone keyword: T

Description: Skip the calculation, inversion, and contraction of the 2-center RI metric integrals. The printed coefficients are only the contraction of the density matrix with the 3-center integrals, i.e. c_r = sum_pq P_pq (pq|r) Allows for memory savings when printing the RI density coefficients.

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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