Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
GuessPropagation Class Reference

calculates the expansion coefficients for a new set of atomic positions. The coefficients are recovered by a DIIS-type procedure on error vectors calculated by the difference in coordinate. See Accelerating Wave Function Convergence in Interactive QuantumChemical Reactivity Studies Adrian H. Mühlbach, Alain C. Vaucher, and Markus Reiher for implementation details. Electronic states vectors are extrapolated instead of density matrices. More...

#include <GuessPropagator.h>

Collaboration diagram for GuessPropagation:
Collaboration graph

Detailed Description

calculates the expansion coefficients for a new set of atomic positions. The coefficients are recovered by a DIIS-type procedure on error vectors calculated by the difference in coordinate. See Accelerating Wave Function Convergence in Interactive QuantumChemical Reactivity Studies Adrian H. Mühlbach, Alain C. Vaucher, and Markus Reiher for implementation details. Electronic states vectors are extrapolated instead of density matrices.

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