INTEGRALS

Parameters controlling how to compute integrals that are needed in MP2, RI-MP2, RI-RPA, RI-SOS-MP2 and GW (inside RI-RPA). [Edit on GitHub]

Subsections

• ERI_MME
• INTERACTION_POTENTIAL
• WFC_GPW

Keywords

• ERI_METHOD

• SIZE_LATTICE_SUM

Keyword descriptions

ERI_METHOD

Type: enum
Default: DEFAULT
Usage: ERI_METHOD MME

Description: Method for calculating periodic electron repulsion integrals (MME method is faster but experimental, forces not yet implemented). Obara-Saika (OS) for the Coulomb operator can only be used for non-periodic calculations.

Valid values:

• DEFAULT Use default ERI method (for periodic systems: GPW, for molecules: OS, for MP2 and RI-MP2: GPW in any case).

• GPW Uses Gaussian Plane Wave method [DelBen2013].

• MME Uses MiniMax-Ewald method (experimental, ERI_MME subsection, only for fully periodic systems with orthorhombic cells).

• OS Use analytical Obara-Saika method.

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SIZE_LATTICE_SUM

Type: integer
Default: 5
Usage: SIZE_LATTICE_SUM 10

Description: Size of sum range L.

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