RI_MP2

References: DelBen2013

Parameters influencing the RI-MP2 method. RI-MP2 supports gradients. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
BLOCK_SIZE
NUMBER_INTEGRATION_GROUPS
PRINT_DGEMM_INFO

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &RI_MP2 .TRUE.

Description: Activates an RI-MP2 calculation.

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BLOCK_SIZE

Type: integer
Default: -1
Aliases: MESSAGE_SIZE
Usage: BLOCK_SIZE 2

Description: Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.

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NUMBER_INTEGRATION_GROUPS

Type: integer
Default: -1
Usage: NUMBER_INTEGRATION_GROUPS 2

Description: Sets the number of integration groups of the communication scheme in RI-MP2. Integrals will be replicated such that each integration group has all integrals available. Must be a divisor of the number of subgroups (see GROUP_SIZE keyword in the WF_CORRELATION section. Smaller groups reduce the communication costs but increase the memory developments. If the provided value is non-positive or not a divisor of the number of subgroups, the number of integration groups is determined automatically (default).

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PRINT_DGEMM_INFO

Type: logical
Default: F
Lone keyword: T

Description: Print details about all DGEMM calls.

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