occ::qm::GuessRequest Struct Reference

What a guess needs to know about the system. More...

#include <initial_guess.h>

Collaboration diagram for occ::qm::GuessRequest:

Public Attributes
const gto::AOBasis &	basis
	The orbital basis, carrying the atoms and any ECP.
int	charge {0}
	Net charge of the system.
int	num_electrons {0}
	Active electrons, i.e. with any ECP-replaced core already removed.

Detailed Description

What a guess needs to know about the system.

Deliberately not the SCF procedure: none of these guesses needs a Fock build, so none of them should have to name one. That keeps the whole module out of the SCF template.

Member Data Documentation

basis

const gto::AOBasis& occ::qm::GuessRequest::basis

The orbital basis, carrying the atoms and any ECP.

charge

int occ::qm::GuessRequest::charge {0}

Net charge of the system.

num_electrons

int occ::qm::GuessRequest::num_electrons {0}

Active electrons, i.e. with any ECP-replaced core already removed.

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/qm/initial_guess.h