SimpleDMC - Revision history

Acc73: /* qWalk */

2017-07-20T14:32:11Z

qWalk

@@ Line 148: / Line 148: @@
 .366970593352899 0.216757302067973 -0.48313699793852
+   }
 === simpleDMC ===

Acc73: /* The Jastrow Factor */

2017-07-20T14:24:58Z

The Jastrow Factor

← Older revision		Revision as of 14:24, 20 July 2017
Line 202:		Line 202:
	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }

	INCLUDE ~~WaterHex~~.sys		INCLUDE sample.sys
	TRIALFUNC {		TRIALFUNC {
	SLATER-JASTROW		SLATER-JASTROW
	WF1 { INCLUDE ~~WaterHex~~.slater }		WF1 { INCLUDE sample.slater }
	WF2 { INCLUDE ~~WaterHex~~.jast2 }		WF2 { INCLUDE sample.jast2 }
	}		}

Acc73: /* The Jastrow Factor */

2017-07-20T14:24:32Z

The Jastrow Factor

← Older revision		Revision as of 14:24, 20 July 2017
Line 201:		Line 201:

	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }

	INCLUDE WaterHex.sys		INCLUDE WaterHex.sys
	TRIALFUNC {		TRIALFUNC {
Line 219:		Line 220:
	GROUP {		GROUP {
	OPTIMIZEBASIS		OPTIMIZEBASIS
	[etc...]		[etc...]

	If the system only contains a single atom, then you are done, and the file should be successfully parsed! The only addition you will need to make is in the Make.include file, whereby the .opt.wfout must be added to the line which calls the executable, and tells it which files to read. For example, for the sample, the following needs to exist in Make.include:		If the system only contains a single atom, then you are done, and the file should be successfully parsed! The only addition you will need to make is in the Make.include file, whereby the .opt.wfout must be added to the line which calls the executable, and tells it which files to read. For example, for the sample, the following needs to exist in Make.include:

Acc73: /* The Jastrow Factor */

2017-07-20T14:23:49Z

The Jastrow Factor

← Older revision		Revision as of 14:23, 20 July 2017
Line 201:		Line 201:

	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }


	INCLUDE WaterHex.sys		INCLUDE WaterHex.sys
	TRIALFUNC {		TRIALFUNC {
Line 225:		Line 223:
	If the system only contains a single atom, then you are done, and the file should be successfully parsed! The only addition you will need to make is in the Make.include file, whereby the .opt.wfout must be added to the line which calls the executable, and tells it which files to read. For example, for the sample, the following needs to exist in Make.include:		If the system only contains a single atom, then you are done, and the file should be successfully parsed! The only addition you will need to make is in the Make.include file, whereby the .opt.wfout must be added to the line which calls the executable, and tells it which files to read. For example, for the sample, the following needs to exist in Make.include:

	[...]		[...]
	sample: program		sample: program
	$(EXECWITH) bin/simpleDMC.x examples/SAMPLE_DIR/sample.{sys,slater,orb,basis,simple,hf.config,hf.log,opt.wfout}		$(EXECWITH) bin/simpleDMC.x examples/SAMPLE_DIR/sample.{sys,slater,orb,basis,simple,hf.config,hf.log,opt.wfout}
	[etc...]		[etc...]


Line 235:		Line 233:
	One further complication arises when more than one atom type is present, and one further amendment must be made to the *opt.wfout file. Out of the box, qWalk will produce the following line for a monomer of water whose Jastrow has been optimised:		One further complication arises when more than one atom type is present, and one further amendment must be made to the *opt.wfout file. Out of the box, qWalk will produce the following line for a monomer of water whose Jastrow has been optimised:

	[...]		[...]
	GROUP {		GROUP {
	OPTIMIZEBASIS		OPTIMIZEBASIS
Line 245:		Line 243:
	COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }		COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }
	}		}
	[etc...]		[etc...]

	The parser will not be able to read this, as it looks for the keyword "ONEBODY" and expects only a single line to follow. Therefore, the following addition will fix this problem, and a working file should look like:		The parser will not be able to read this, as it looks for the keyword "ONEBODY" and expects only a single line to follow. Therefore, the following addition will fix this problem, and a working file should look like:

	[...]		[...]
	GROUP {		GROUP {
	OPTIMIZEBASIS		OPTIMIZEBASIS
Line 261:		Line 259:
	COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }		COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }
	}		}
	[etc...]		[etc...]

Acc73: /* Examples */

2017-07-20T14:22:53Z

Examples

← Older revision		Revision as of 14:22, 20 July 2017
Line 200:		Line 200:


	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }

⚫	INCLUDE WaterHex.sys

⚫	TRIALFUNC {
		⚫	INCLUDE WaterHex.sys
⚫	SLATER-JASTROW
		⚫	TRIALFUNC {
⚫	WF1 { INCLUDE WaterHex.slater }
		⚫	SLATER-JASTROW
⚫	WF2 { INCLUDE WaterHex.jast2 }
		⚫	WF1 { INCLUDE WaterHex.slater }
	}
		⚫	WF2 { INCLUDE WaterHex.jast2 }
			}

Acc73 at 14:21, 20 July 2017

2017-07-20T14:21:34Z

← Older revision		Revision as of 14:21, 20 July 2017
Line 201:		Line 201:

	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }

	INCLUDE WaterHex.sys		INCLUDE WaterHex.sys
	TRIALFUNC {		TRIALFUNC {

Acc73: /* Examples */

2017-07-20T14:20:34Z

Examples

← Older revision		Revision as of 14:20, 20 July 2017
Line 198:		Line 198:

	A good tutorial for how to optimise the Jastrow parameters is given in the qWalk documentation ( [https://github.com/QWalk/mainline/wiki/Tutorial] ), but a potted version which will consistently produce the same result is outlined here. Nothing needs to be altered in the .jast2 file, but the .opt file requires some additions. For a system called sample, Edit the sample.opt file so that the very first line reads:		A good tutorial for how to optimise the Jastrow parameters is given in the qWalk documentation ( [https://github.com/QWalk/mainline/wiki/Tutorial] ), but a potted version which will consistently produce the same result is outlined here. Nothing needs to be altered in the .jast2 file, but the .opt file requires some additions. For a system called sample, Edit the sample.opt file so that the very first line reads:


	METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }		METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }


	INCLUDE WaterHex.sys		INCLUDE WaterHex.sys
Line 208:		Line 208:
	WF2 { INCLUDE WaterHex.jast2 }		WF2 { INCLUDE WaterHex.jast2 }
	}		}


	The "iterations" keyword extends the number of Jastrow optimisation cycles beyond the default which is only 30 (which in practice is often not enough). The "READCONFIG" file forces qWalk to explicitly read in the electron configurations from a previous qWalk run (if a more accurate *.dmc.config file exists, then of course use that!). The advantage of this keyword is that qWalk does not have to make up its own configurations, which will make the Jastrow optimisation unreproducible and, quite often, spurious.		The "iterations" keyword extends the number of Jastrow optimisation cycles beyond the default which is only 30 (which in practice is often not enough). The "READCONFIG" file forces qWalk to explicitly read in the electron configurations from a previous qWalk run (if a more accurate *.dmc.config file exists, then of course use that!). The advantage of this keyword is that qWalk does not have to make up its own configurations, which will make the Jastrow optimisation unreproducible and, quite often, spurious.

Acc73: /* The Jastrow Factor */

2017-07-20T14:19:34Z

The Jastrow Factor

← Older revision		Revision as of 14:19, 20 July 2017
Line 195:		Line 195:
	== The Jastrow Factor ==		== The Jastrow Factor ==

	One further usable output from qWalk is the Jastrow factor ~~Parameters~~. This helps to add in explicit correlation terms between electron-electron pairs (known two body terms) and electron-ion pairs (one body terms). After having performed the parsing of the .fchk file with ./g032qmc, a blank template of the Jastrow parameters will be created, called .jast2. This is designed to include both two-body and one-body interaction, hence the suffix of "2".		One further usable output from qWalk is the Jastrow factor parameters. This helps to add in explicit correlation terms between electron-electron pairs (known two body terms) and electron-ion pairs (one body terms). After having performed the parsing of the .fchk file with ./g032qmc, a blank template of the Jastrow parameters will be created, called .jast2. This is designed to include both two-body and one-body interaction, hence the suffix of "2".

	A good tutorial for how to optimise the Jastrow parameters is given in the qWalk documentation ( [https://github.com/QWalk/mainline/wiki/Tutorial] ), but a potted version which will consistently produce the same result is outlined here. Nothing needs to be altered in the .jast2 file, but the .opt file requires some additions. For a system called sample, Edit the sample.opt file so that the very first line reads:		A good tutorial for how to optimise the Jastrow parameters is given in the qWalk documentation ( [https://github.com/QWalk/mainline/wiki/Tutorial] ), but a potted version which will consistently produce the same result is outlined here. Nothing needs to be altered in the .jast2 file, but the .opt file requires some additions. For a system called sample, Edit the sample.opt file so that the very first line reads:

Acc73: /* Examples */

2017-07-20T14:18:37Z

Examples

← Older revision		Revision as of 14:18, 20 July 2017
Line 191:		Line 191:

	<math>V = \frac{\epsilon}{2} \sum_{i<j} \left[ \left(\frac{r_{ij}}{\sigma}\right)^2+\left(\frac{\sigma}{r_{ij}}\right)^2 \right]</math>		<math>V = \frac{\epsilon}{2} \sum_{i<j} \left[ \left(\frac{r_{ij}}{\sigma}\right)^2+\left(\frac{\sigma}{r_{ij}}\right)^2 \right]</math>


			== The Jastrow Factor ==

			One further usable output from qWalk is the Jastrow factor Parameters. This helps to add in explicit correlation terms between electron-electron pairs (known two body terms) and electron-ion pairs (one body terms). After having performed the parsing of the .fchk file with ./g032qmc, a blank template of the Jastrow parameters will be created, called .jast2. This is designed to include both two-body and one-body interaction, hence the suffix of "2".

			A good tutorial for how to optimise the Jastrow parameters is given in the qWalk documentation ( [https://github.com/QWalk/mainline/wiki/Tutorial] ), but a potted version which will consistently produce the same result is outlined here. Nothing needs to be altered in the .jast2 file, but the .opt file requires some additions. For a system called sample, Edit the sample.opt file so that the very first line reads:

			METHOD { OPTIMIZE iterations 1000 READCONFIG sample.hf.config }


			INCLUDE WaterHex.sys
			TRIALFUNC {
			SLATER-JASTROW
			WF1 { INCLUDE WaterHex.slater }
			WF2 { INCLUDE WaterHex.jast2 }
			}

			The "iterations" keyword extends the number of Jastrow optimisation cycles beyond the default which is only 30 (which in practice is often not enough). The "READCONFIG" file forces qWalk to explicitly read in the electron configurations from a previous qWalk run (if a more accurate *.dmc.config file exists, then of course use that!). The advantage of this keyword is that qWalk does not have to make up its own configurations, which will make the Jastrow optimisation unreproducible and, quite often, spurious.

			Once edited, simply run:
			$ qwalk sample.opt

			A new file called "sample.opt.wfout" will have been produced, which contains the combined Slater and Jastrow parameters. Since we are only interested in the Jastrow parameters, and the parser gets confused with the Slater bit, delete the first portion of the file up until the lines which read:

			JASTROW2
			GROUP {
			OPTIMIZEBASIS
			[etc...]

			If the system only contains a single atom, then you are done, and the file should be successfully parsed! The only addition you will need to make is in the Make.include file, whereby the .opt.wfout must be added to the line which calls the executable, and tells it which files to read. For example, for the sample, the following needs to exist in Make.include:

			[...]
			sample: program
			$(EXECWITH) bin/simpleDMC.x examples/SAMPLE_DIR/sample.{sys,slater,orb,basis,simple,hf.config,hf.log,opt.wfout}
			[etc...]


			=== Water Example ===

			One further complication arises when more than one atom type is present, and one further amendment must be made to the *opt.wfout file. Out of the box, qWalk will produce the following line for a monomer of water whose Jastrow has been optimised:

			[...]
			GROUP {
			OPTIMIZEBASIS
			ONEBODY {
			COEFFICIENTS { O 0.0552961257026809 -0.0570651722411533 0.0412059756740772 }
			COEFFICIENTS { H -0.0203739180406208 -0.0465365828480515 0.225417700569402 }
			}
			TWOBODY {
			COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }
			}
			[etc...]

			The parser will not be able to read this, as it looks for the keyword "ONEBODY" and expects only a single line to follow. Therefore, the following addition will fix this problem, and a working file should look like:

			[...]
			GROUP {
			OPTIMIZEBASIS
			ONEBODY {
			COEFFICIENTS { O 0.0552961257026809 -0.0570651722411533 0.0412059756740772 }
			}
			ONEBODY{
			COEFFICIENTS { H -0.0203739180406208 -0.0465365828480515 0.225417700569402 }
			}
			TWOBODY {
			COEFFICIENTS { 0.163979168113989 -0.0968499964559348 -0.0100359372373529 }
			}
			[etc...]

Sc2018 at 15:47, 18 April 2017

2017-04-18T15:47:19Z

← Older revision		Revision as of 15:47, 18 April 2017
Line 189:		Line 189:

	This quantity is in very good agreement with the exact energy of -0.5 Hartrees.		This quantity is in very good agreement with the exact energy of -0.5 Hartrees.

			<math>V = \frac{\epsilon}{2} \sum_{i<j} \left[ \left(\frac{r_{ij}}{\sigma}\right)^2+\left(\frac{\sigma}{r_{ij}}\right)^2 \right]</math>