RI_RPA

References: DelBen2013, DelBen2015

Controls RI-RPA and GW calculations. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &RI_RPA .TRUE.

Activates an RI-RPA calculation. [Edit on GitHub]

ADMM: logical = F

Lone keyword: T

Usage: ADMM

Decide whether to use ADMM in the exact-exchange calculation for RPA and/or GW. The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. ADMM can provide significant speedup and memory savings, especially with diffuse basis sets. For GW band-gap 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 the numerical integration. It usually needs fewer quadrature points than Clenshaw-Curtis but is limited to 20 points. [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: NUM_INTEG_GROUPS 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 RI-RPA numerical integration. [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]