HESSEMAT: Difference between revisions

Revision as of 11:08, 2 November 2023

HESSEMAT defines the Hesse matrix in Cartesian coordinates ( ${\underline {\mathbf {H} }}^{\mathbf {x} }$ ) for the use in Thermodynamic integration with harmonic reference. For a system containing $N$ atoms, HESSEMAT has $(3N+1)(N+1)$ lines. The first line specifies potential energy $V_{0,\mathbf {x} }(\mathbf {x} _{0})$ (in eV) of the relaxed system for which ${\underline {\mathbf {H} }}^{\mathbf {x} }$ is computed. The following $3N$ lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom.

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-{{FILE|HESSEMAT}}) defines the Hesse matrix in Cartesian coordinates for the use in  [[:Category:Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]].
+{{FILE|HESSEMAT}} defines the Hesse matrix in Cartesian coordinates (<math>\underline{\mathbf{H}}^\mathbf{x}</math> ) for the use in  [[:Category:Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]].
+For a system containing <math> N</math> atoms, {{FILE|HESSEMAT}} has <math>(3N+1)(N+1)</math> lines.
+The first line specifies potential energy <math>V_{0,\mathbf{x}}(\mathbf{x}_0)</math>  (in eV) of the relaxed system for which <math>\underline{\mathbf{H}}^\mathbf{x}</math> is computed.
+The following <math>3N</math> lines are reserved for positions in fractional coordinates of all atoms constituting the system, whereby each line should contain three components of position vector of a single atom.