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

Keywords

CALC_COND_NUM
COL_BLOCK
DO_SVD
EPS_SVD
ERI_BLKSIZE
ROW_BLOCK

Keyword descriptions

CALC_COND_NUM

Type: logical
Default: F
Aliases: CALC_CONDITION_NUMBER
Lone keyword: T
Usage: CALC_COND_NUM

Description: Calculate the condition number of the (P|Q) matrix for the RI methods.

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COL_BLOCK

Type: integer
Default: -1
Aliases: COL_BLOCK_SIZE
Usage: COL_BLOCK 512

Description: 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.

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DO_SVD

Type: logical
Default: F
Lone keyword: T
Usage: DO_SVD .TRUE.

Description: 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.

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EPS_SVD

Type: real
Default: 0.00000000E+000
Usage: EPS_SVD 1E-5

Description: Determines the upper bound of eigenvectors to be removed during the SVD (see DO_SVD).

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ERI_BLKSIZE

Type: integer[2]
Default: 4 16
Usage: ERI_BLKSIZE

Description: 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.

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ROW_BLOCK

Type: integer
Default: -1
Aliases: ROW_BLOCK_SIZE
Usage: ROW_BLOCK 512

Description: 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]