RI_SOS_MP2

References: DelBen2013

Parameters influencing the RI-SOS-MP2-Laplace method [Edit on GitHub]

Keywords

SECTION_PARAMETERS
NUM_INTEG_GROUPS
QUADRATURE_POINTS

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Usage: &RI_SOS_MP2 .TRUE.

Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation. [Edit on GitHub]

NUM_INTEG_GROUPS: integer = -1 

Usage: SIZE_INTEG_GROUP 2

Number of groups for the integration in the Laplace method. Each groups processes the same amount of quadrature points. It must be a divisor of the number of quadrature points and NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic. [Edit on GitHub]

QUADRATURE_POINTS: integer = 5 

Aliases: LAPLACE_NUM_QUAD_POINTS

Usage: QUADRATURE_POINTS 6

Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method. [Edit on GitHub]