TREXIO

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

Keywords

• CARTESIAN

• FILENAME

• FULL_KPOINT_GRID

• REUSE_SCF_MOS

Keyword descriptions

CARTESIAN: logical = F

Lone keyword: T

Mentions: ⭐Molecular orbitals output

Store the MOs in the Cartesian basis instead of the default spherical basis. [Edit on GitHub]

FILENAME: string = TREXIO

Usage: FILENAME {name}

Mentions: ⭐Molecular orbitals output

Body of Filename for the trexio file. [Edit on GitHub]

FULL_KPOINT_GRID: logical = F

Lone keyword: T

Usage: FULL_KPOINT_GRID

Mentions: ⭐Molecular orbitals output

For symmetry-reduced k-point SCF calculations, export MOs on the full unreduced k-point grid instead of the irreducible grid. [Edit on GitHub]

REUSE_SCF_MOS: logical = T

Usage: REUSE_SCF_MOS T

Mentions: ⭐Molecular orbitals output

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. [Edit on GitHub]