Prerequisites for Real Time propagation with Yambo - Revision history

Daniele at 09:39, 23 February 2024

2024-02-23T09:39:08Z

← Older revision		Revision as of 09:39, 23 February 2024
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	The real-time response using the equation of motion for the density matrix is obtained via the <code>yambo_rt</code> and <code>ypp_rt</code> excutables. <br>		The real-time response using the equation of motion for the density matrix is obtained via the <code>yambo_rt</code> and <code>ypp_rt</code> excutables. <br>
	The real-time response using the Time-Dependent ~~Schroedinger~~ Equation (TDSE) is obtained via the <code>yambo_nl</code> and <code>ypp_nl</code> excutables. <br>		The real-time response using the Time-Dependent Schrödinger Equation (TDSE) is obtained via the <code>yambo_nl</code> and <code>ypp_nl</code> excutables. <br>
	Since the TDSE is used to extract non linear properties which are much smaller (if weak perturbations are used), numerical accuracy is very important. Thus the <code>yambo_nl</code> and <code>ypp_nl</code> excutables are always compiled in double precision.		Since the TDSE is used to extract non-linear properties which are much smaller (if weak perturbations are used), numerical accuracy is very important. Thus, the <code>yambo_nl</code> and <code>ypp_nl</code> excutables are always compiled in double precision.

	(NB: in older version of the code you needed, before compiling, to add the flag <code>--enable-dp</code> when running the <code>configure</code>. If you have problems in the compilation please have a look to [http://www.yambo-code.~~org~~/wiki/index.php?title=Installation compiling yambo].)		(NB: in older version of the code you needed, before compiling, to add the flag <code>--enable-dp</code> when running the <code>configure</code>. If you have problems in the compilation, please have a look to [http://www.yambo-code.eu/wiki/index.php?title=Installation compiling yambo].)

	Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations. Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't before, You can download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].		Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations. Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't before, You can download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].
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	Notice that in the NSCF file of QuantumEspresso we use the flag <code>force_symmorphic=.true.</code> to exclude the non-symmorphic symmetries that are not supported by Yambo.		Notice that in the NSCF file of QuantumEspresso we use the flag <code>force_symmorphic=.true.</code> to exclude the non-symmorphic symmetries that are not supported by Yambo.
	For more details you can have a look here [[2D material: h-BN sheet]]		For more details, you can have a look here [[2D material: h-BN sheet]]

	==Import the wave-functions==		==Import the wave-functions==

Attacc: /* Reduce symmetries */

2024-01-18T11:24:09Z

Reduce symmetries

← Older revision		Revision as of 11:24, 18 January 2024
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	==Reduce symmetries==		==Reduce symmetries==

	Since in real-time simulation we introduce a finite electric field in the Hamiltonian, the number of the symmetries of the original system is reduced due to the presence of this field. Using the tool <code>~~ypp~~ -y</code> to generate the input file:		Since in real-time simulation we introduce a finite electric field in the Hamiltonian, the number of the symmetries of the original system is reduced due to the presence of this field. Using the tool <code>ypp_rt/ypp_nl -y</code> to generate the input file:

	fixsyms # [R] Reduce Symmetries		fixsyms # [R] Reduce Symmetries

Davide: /* Links for 2023 school */ footer removed, not needed

2023-05-23T07:42:10Z

Links for 2023 school: footer removed, not needed

← Older revision		Revision as of 07:42, 23 May 2023
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	=== Links for 2023 school ===		=== Links for 2023 school ===
	* Back to [[Rome 2023#Tutorials]]		* Back to [[Rome 2023#Tutorials]]
	* ~~On to~~ [[Linear response from real time simulations (density matrix only)\|Linear response (density matrix)]]		* Next step [[Linear response from real time simulations (density matrix only)\|Linear response (density matrix)]]

			<!--
	<br>		<br>
	{\| style="width:100%" border="1"		{\| style="width:100%" border="1"
	\|style="width:15%; text-align:left"\|Prev: [[Introduction to Real Time propagation in Yambo\|Theory]]		\|style="width:15%; text-align:left"\|Prev: [[Introduction to Real Time propagation in Yambo\|Theory]]
	\|style="width:70%; text-align:center"\|Now: [[Tutorials\|Tutorials]] --> [[Linear response from real time simulations\|Linear Response]] --> [[Prerequisites_for_Real_Time_propagation_with_Yambo\|Prerequisites]]		\|style="width:70%; text-align:center"\|Now: [[Tutorials\|Tutorials]] -> [[Linear response from real time simulations\|Linear Response]] -> [[Prerequisites_for_Real_Time_propagation_with_Yambo\|Prerequisites]]
	\|style="width:35%; text-align:right"\|Next: [[Real time approach to linear response\|Independent Particles ]]		\|style="width:35%; text-align:right"\|Next: [[Real time approach to linear response\|Independent Particles ]]
	\|-		\|-
	\|}		\|}
			-->

Davide: /* Introduction */ (--enable-dp is not needed anymore for yambo_nl)

2023-05-23T07:35:28Z

Introduction: (--enable-dp is not needed anymore for yambo_nl)

← Older revision		Revision as of 07:35, 23 May 2023
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	The real-time response using the equation of motion for the density matrix is obtained via the <code>yambo_rt</code> and <code>ypp_rt</code> excutables. <br>		The real-time response using the equation of motion for the density matrix is obtained via the <code>yambo_rt</code> and <code>ypp_rt</code> excutables. <br>
	The real-time response using the Time-Dependent Schroedinger Equation (TDSE) is obtained via the <code>yambo_nl</code> and <code>ypp_nl</code> excutables. <br>		The real-time response using the Time-Dependent Schroedinger Equation (TDSE) is obtained via the <code>yambo_nl</code> and <code>ypp_nl</code> excutables. <br>
	Since the TDSE is used to extract non linear properties which are much smaller (if weak perturbations are used), numerical accuracy is very important. Thus the ~~code needs to be compiled in double precision. To this end, just add the flag~~ <code>~~--enable-dp~~</code> ~~when running the~~ <code>~~configure~~</code>~~. <br> If you have problems~~ in ~~the compilation please have a look to [http://www.yambo-code.org/wiki/index.php?title=Installation compiling yambo]~~.		Since the TDSE is used to extract non linear properties which are much smaller (if weak perturbations are used), numerical accuracy is very important. Thus the <code>yambo_nl</code> and <code>ypp_nl</code> excutables are always compiled in double precision.

	Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations.		(NB: in older version of the code you needed, before compiling, to add the flag <code>--enable-dp</code> when running the <code>configure</code>. If you have problems in the compilation please have a look to [http://www.yambo-code.org/wiki/index.php?title=Installation compiling yambo].)
	Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't before, You can download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].
			Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations. Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't before, You can download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].

	==DFT calculations==		==DFT calculations==

Fulvio: /* Setup again */

2023-05-21T15:12:20Z

Setup again

← Older revision		Revision as of 15:12, 21 May 2023
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	cd FixSymm		cd FixSymm
	and run the setup again		and run the setup again
	yambo_nl		yambo_nl / yambo_rt
	Now everything is ready for the real-time simulations!		Now everything is ready for the real-time simulations!

Fulvio: /* Setup */

2023-05-21T15:10:00Z

Setup

← Older revision		Revision as of 15:10, 21 May 2023
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	Go into the directory with the yambo SAVE and generate the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>.		Go into the directory with the yambo SAVE and generate the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>.

	$ cd hBN-2D-RT/YAMBO		$ cd hBN-2D-RT/YAMBO
	$ yambo_rt -i -V RL -F setup.in		$ yambo_rt -i -V RL -F setup.in
	$ yambo_rt -F setup.in		$ yambo_rt -F setup.in

	You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).		You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).

Fulvio: /* Setup */

2023-05-21T15:09:34Z

Setup

← Older revision		Revision as of 15:09, 21 May 2023
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	Below any of the two executables <code>yambo_rt</code> or <code>yambo_nl</code> can be used.<br>		Below any of the two executables <code>yambo_rt</code> or <code>yambo_nl</code> can be used.<br>
	Go into the directory with the yambo SAVE and generate the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>.		Go into the directory with the yambo SAVE and generate the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>.

	$ cd hBN-2D-RT/YAMBO		$ cd hBN-2D-RT/YAMBO
	$ yambo_rt -i -V RL -F setup.in		$ yambo_rt -i -V RL -F setup.in
	$ yambo_rt -F setup.in		$ yambo_rt -F setup.in

	You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).		You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).

Fulvio: /* Setup */

2023-05-21T15:09:19Z

Setup

← Older revision		Revision as of 15:09, 21 May 2023
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	$ yambo_rt -i -V RL -F setup.in		$ yambo_rt -i -V RL -F setup.in
	$ yambo_rt -F setup.in		$ yambo_rt -F setup.in
	You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).		You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).

	==Reduce symmetries==		==Reduce symmetries==

Fulvio: /* Setup */

2023-05-21T15:09:06Z

Setup

← Older revision		Revision as of 15:09, 21 May 2023
Line 31:		Line 31:

	Below any of the two executables <code>yambo_rt</code> or <code>yambo_nl</code> can be used.<br>		Below any of the two executables <code>yambo_rt</code> or <code>yambo_nl</code> can be used.<br>
	~~Generate~~ the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>. You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).		Go into the directory with the yambo SAVE and generate the setup input file with the command <code>yambo_rt -i -V RL -F setup.in</code>, then run <code>yambo_rt -F setup.in</code>.
			$ cd hBN-2D-RT/YAMBO
			$ yambo_rt -i -V RL -F setup.in
			$ yambo_rt -F setup.in
			You can reduce the number of G-vectors in the setup in such a way to speed up calculations. It is advised to reduce the number of G-vectors to 1000 (about 50% of the initial ones).

	==Reduce symmetries==		==Reduce symmetries==

Fulvio at 15:03, 21 May 2023

2023-05-21T15:03:59Z

← Older revision		Revision as of 15:03, 21 May 2023
Line 6:		Line 6:

	Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations.		Before running the real time simulations in any of the two schemes described in the [[Introduction to Real Time propagation in Yambo\| Introduction to Real Time propagation in Yambo]] the following steps need to be performed. The firsts are common to any yambo calculation and we repeat them here for consistency. The last steps are specific for real time simulations.
	Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't ~~befpre~~, You can download input files and Yambo databases for this tutorial here: [~~http~~://~~www~~.yambo-code.~~org~~/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].		Let's consider consider a single later of hexagonal boron nitride (hBN) to describe the procedure. If you didn't before, You can download input files and Yambo databases for this tutorial here: [https://media.yambo-code.eu/educational/tutorials/files/hBN-2D-RT.tar.gz hBN-2D-RT].

	==DFT calculations==		==DFT calculations==
Line 54:		Line 54:
	yambo_nl		yambo_nl
	Now everything is ready for the real-time simulations!		Now everything is ready for the real-time simulations!

			=== Links for 2023 school ===
			* Back to [[Rome 2023#Tutorials]]
			* On to [[Linear response from real time simulations (density matrix only)\|Linear response (density matrix)]]

	<br>		<br>