RI_RPA

References: DelBen2013, DelBen2015

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

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &RI_RPA .TRUE.

Description: Activates an RI-RPA calculation.

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ADMM

Type: logical
Default: F
Lone keyword: T
Usage: ADMM

Description: 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.

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MINIMAX_QUADRATURE

Type: logical
Default: F
Aliases: MINIMAX
Lone keyword: T
Usage: MINIMAX_QUADRATURE

Description: Use the Minimax quadrature scheme for the numerical integration. It usually needs fewer quadrature points than Clenshaw-Curtis but is limited to 20 points.

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MM_STYLE

Type: enum
Default: GEMM
Usage: MM_STYLE GEMM

Description: Matrix multiplication style for the Q matrix.

Valid values:

  • GEMM Use pdgemm: more flops, maybe faster.

  • SYRK Use pdysrk: fewer flops, maybe slower.

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NUM_INTEG_GROUPS

Type: integer
Default: -1
Usage: NUM_INTEG_GROUPS 2

Description: 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.

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PRINT_DGEMM_INFO

Type: logical
Default: F
Lone keyword: T

Description: Print details about all DGEMM calls.

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QUADRATURE_POINTS

Type: integer
Default: 40
Aliases: RPA_NUM_QUAD_POINTS
Usage: QUADRATURE_POINTS 60

Description: Number of quadrature points for the RI-RPA numerical integration.

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RSE

Type: logical
Default: F
Aliases: SE
Lone keyword: T
Usage: RSE

Description: Decide whether to add singles correction.

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SCALE_RPA

Type: real
Default: 1.00000000E+000
Usage: SCALE_RPA 1.0

Description: Scales RPA energy contributions (RPA, exchange correction).

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SIGMA_FUNCTIONAL

Type: enum
Default: NONE
Usage: SIGMA_FUNCTIONAL PBE_S2

Description: Determine parametrization for sigma-functional

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.

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