WF_CORRELATION

Section can be repeated.

References: DelBen2012, DelBen2013, DelBen2015, DelBen2015b, Rybkin2016, Wilhelm2016, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Stein2022, Stein2024, Bussy2023

Controls wavefunction-based correlation methods such as MP2, RI-MP2, RI-SOS-MP2, RI-RPA, and GW inside RI-RPA. [Edit on GitHub]

Subsections

• CANONICAL_GRADIENTS
• INTEGRALS
• LOW_SCALING
• MP2
• PRINT
• RI
• RI_MP2
• RI_RPA
• RI_SOS_MP2

Keywords

• E_GAP

• E_RANGE

• GROUP_SIZE

• MEMORY

• SCALE_S

• SCALE_T

Keyword descriptions

E_GAP

Type: real
Default: -1.00000000E+000
Usage: E_GAP 0.5

Description: Gap energy for integration grids in Hartree. Defaults to -1.0 (automatic determination). Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof.

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E_RANGE

Type: real
Default: -1.00000000E+000
Usage: E_RANGE 10.0

Description: Energy range (ratio of largest and smallest) energy difference of unoccupied and occupied orbitals for integration grids. Defaults to 0.0 (automatic determination). Recommended to set if several RPA or SOS-MP2 gradient calculations are requested or to be restarted. In this way, differences of integration grids across different runs are removed as CP2K does not include derivatives thereof.

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GROUP_SIZE

Type: integer
Default: 1
Aliases: NUMBER_PROC
Usage: GROUP_SIZE 2

Description: Group size used in the computation of GPW and MME integrals and the MP2 correlation energy. The group size must be a divisor of the total number of MPI ranks. A smaller group size (for example the number of MPI ranks per node) accelerates the computation of integrals but a too large group size increases communication costs. A too small group size may lead to out of memory.

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MEMORY

Type: real
Default: 1.02400000E+003
Usage: MEMORY 1500

Description: Maximum allowed total memory usage during MP2 and related WF_CORRELATION methods [MiB].

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SCALE_S

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

Description: Scaling factor of the singlet energy component (opposite spin, OS) of the MP2, RI-MP2 and SOS-MP2 correlation energy.

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SCALE_T

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

Description: Scaling factor of the triplet energy component (same spin, SS) of the MP2 and RI-MP2 correlation energy.

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