RI_RPA

References: DelBen2013, DelBen2015

Parameters influencing RI-RPA and GW. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &RI_RPA .TRUE.

Putting the &RI_RPA section activates RI-RPA calculation. [Edit on GitHub]

ADMM: logical = F

Lone keyword: T

Usage: ADMM

Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. If it is a GW bandgap calculations, RI_SIGMA_X can also be used. [Edit on GitHub]

MINIMAX_QUADRATURE: logical = F

Aliases: MINIMAX

Lone keyword: T

Usage: MINIMAX_QUADRATURE

Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20. [Edit on GitHub]

MM_STYLE: enum = GEMM

Usage: MM_STYLE GEMM

Valid values:

  • GEMM Use pdgemm: more flops, maybe faster.

  • SYRK Use pdysrk: fewer flops, maybe slower.

Matrix multiplication style for the Q matrix. [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]

PRINT_DGEMM_INFO: logical = F

Lone keyword: T

Print details about all DGEMM calls. [Edit on GitHub]

QUADRATURE_POINTS: integer = 40

Aliases: RPA_NUM_QUAD_POINTS

Usage: QUADRATURE_POINTS 60

Mentions: ⭐Electronic band structure from GW

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

RSE: logical = F

Aliases: SE

Lone keyword: T

Usage: RSE

Mentions: ⭐Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2

Decide whether to add singles correction. [Edit on GitHub]

SCALE_RPA: real = 1.00000000E+000

Usage: SCALE_RPA 1.0

Mentions: ⭐Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2

Scales RPA energy contributions (RPA, exchange correction). [Edit on GitHub]

SIGMA_FUNCTIONAL: enum = NONE

Usage: SIGMA_FUNCTIONAL PBE_S2

Valid values:

  • NONE No sigma functional calculation

  • PBE0_S1 use parameters based on PBE0 with S1 set.

  • PBE0_S2 use parameters based on PBE0 with S2 set.

  • PBE_S1 use parameters based on PBE with S1 set.

  • PBE_S2 use parameters based on PBE with S2 set.

Determine parametrization for sigma-functional [Edit on GitHub]