HESSEMAT - Revision history

Csheldon at 13:54, 12 June 2026

2026-06-12T13:54:03Z

@@ Line 4: / Line 4: @@
 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. The remaining part of {{FILE|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
 Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the  eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.
 How to run thermodynamic integration calculations is given [[Thermodynamic integration calculations#Alternative way of thermodynamic integration for harmonic solid|here]].

Csheldon at 13:50, 12 June 2026

2026-06-12T13:50:30Z

← Older revision		Revision as of 13:50, 12 June 2026
Line 6:		Line 6:

	How to run thermodynamic integration calculations is given [[Thermodynamic integration calculations#Alternative way of thermodynamic integration for harmonic solid\|here]].		How to run thermodynamic integration calculations is given [[Thermodynamic integration calculations#Alternative way of thermodynamic integration for harmonic solid\|here]].
			<!--How to run thermodynamic integration calculations is given [[Construction:Thermodynamic integration using TILAMBDA\|here]].-->

	== Related tags and articles ==		== Related tags and articles ==

Karsai at 14:10, 17 October 2024

2024-10-17T14:10:35Z

← Older revision		Revision as of 14:10, 17 October 2024
Line 4:		Line 4:
	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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.		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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.

			How to run thermodynamic integration calculations is given [[Thermodynamic integration calculations#Alternative way of thermodynamic integration for harmonic solid\|here]].

	== Related tags and articles ==		== Related tags and articles ==

Karsai: /* Related tags and articles */

2024-10-17T14:07:59Z

Karsai at 14:07, 17 October 2024

2024-10-17T14:07:50Z

← Older revision		Revision as of 14:07, 17 October 2024
Line 4:		Line 4:
	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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.		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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.

			== Related tags and articles ==
			{{TAG\|TIBLAMBDA}}, {{TAG\|REPORT}}

	[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]		[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]

Karsai at 14:03, 17 October 2024

2024-10-17T14:03:07Z

← Older revision		Revision as of 14:03, 17 October 2024
Line 1:		Line 1:
	{{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]].		{{FILE\|HESSEMAT}} defines the Hesse matrix in Cartesian coordinates (<math>\underline{\mathbf{H}}^\mathbf{x}</math> ) for the use in [[Thermodynamic integration#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.		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 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.

Karsai at 14:02, 17 October 2024

2024-10-17T14:02:47Z

← Older revision		Revision as of 14:02, 17 October 2024
Line 5:		Line 5:
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.

	[[Category:Advanced molecular-dynamics sampling]][[Category:~~File~~]]		[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]

Karsai at 14:02, 17 October 2024

2024-10-17T14:02:31Z

← Older revision		Revision as of 14:02, 17 October 2024
Line 4:		Line 4:
	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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.		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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.

			[[Category:Advanced molecular-dynamics sampling]][[Category:File]]

Tbucko at 11:40, 2 November 2023

2023-11-02T11:40:11Z

← Older revision		Revision as of 11:40, 2 November 2023
Line 3:		Line 3:
	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 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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.		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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the corresponding eigenvector (in Cartesian coordinates) in a 3-column format.

Tbucko at 11:38, 2 November 2023

2023-11-02T11:38:58Z

← Older revision		Revision as of 11:38, 2 November 2023
Line 3:		Line 3:
	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 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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.		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. The remaining part of {{FILE\|HESSEMAT}} consist of <math>3N</math> block of <math>N+1</math> lines each.
	Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/{\AA}~~<math>~~^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.		Each block contains information related to a single eigenmode of <math>\underline{\mathbf{H}}^\mathbf{x}</math>: the first line specified the eigenvalue (in eV/<math>{\AA}^2</math>) and remaining and <math>N</math> lines the eigenvector (in Cartesian coordinates) in a 3-column format.