RI

Parameters influencing resolution of the identity (RI) that is used in RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA). [Edit on GitHub]

Subsections

• OPT_RI_BASIS
• RI_METRIC

Keywords

• CALC_COND_NUM

• COL_BLOCK

• DO_SVD

• ERI_BLKSIZE

• ROW_BLOCK

Keyword descriptions

CALC_COND_NUM: logical = F

Aliases: CALC_CONDITION_NUMBER

Lone keyword: T

Usage: CALC_COND_NUM

Calculate the condition number of the (P|Q) matrix for the RI methods. [Edit on GitHub]

COL_BLOCK: integer = -1

Aliases: COL_BLOCK_SIZE

Usage: COL_BLOCK 512

Size of the column block used in the SCALAPACK block cyclic data distribution. Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace. [Edit on GitHub]

DO_SVD: logical = F

Lone keyword: T

Usage: DO_SVD .TRUE.

Wether to perform a singular value decomposition instead of the Cholesky decomposition of the potential operator in the RI basis. Computationally expensive but numerically more stable. It reduces the computational costs of some subsequent steps. Recommended when a longrange Coulomb potential is employed. [Edit on GitHub]

ERI_BLKSIZE: integer[2] = 4 16

Usage: ERI_BLKSIZE

block sizes for tensors (only used if ERI_METHOD=MME). First value is the block size for ORB basis, second value is the block size for RI_AUX basis. [Edit on GitHub]

ROW_BLOCK: integer = -1

Aliases: ROW_BLOCK_SIZE

Usage: ROW_BLOCK 512

Size of the row block used in the SCALAPACK block cyclic data distribution. Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace. [Edit on GitHub]