TREXIO

Write a TREXIO file to disk. [Edit on GitHub]

Keywords

• CARTESIAN

• FILENAME

• FULL_KPOINT_GRID

• REUSE_SCF_MOS

Keyword descriptions

CARTESIAN

Type: logical
Default: F
Lone keyword: T

Description: Store the MOs in the Cartesian basis instead of the default spherical basis.

Mentions: ⭐Molecular orbitals output

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FILENAME

Type: string
Default: TREXIO
Usage: FILENAME {name}

Description: Body of Filename for the trexio file.

Mentions: ⭐Molecular orbitals output

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FULL_KPOINT_GRID

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

Description: For symmetry-reduced k-point SCF calculations, export MOs on the full unreduced k-point grid instead of the irreducible grid.

Mentions: ⭐Molecular orbitals output

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REUSE_SCF_MOS

Type: logical
Default: T
Usage: REUSE_SCF_MOS T

Description: When FULL_KPOINT_GRID is active, try to reconstruct the full-grid MO coefficients from the symmetry-reduced SCF orbitals before falling back to a full-grid diagonalization.

Mentions: ⭐Molecular orbitals output

[Edit on GitHub]