Difference between revisions of "CPMD"
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import>Jss43 |
import>Jss43 |
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* &QMC and &SYM sections to the input file. |
* &QMC and &SYM sections to the input file. |
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* Calculate symmetry of the states. |
* Calculate symmetry of the states. |
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| − | * Compute integrals of the type <math> |
+ | * Compute integrals of the type <math>\langle i|v_{xc}|j \rangle</math> and <math>\langle ij|kl \rangle</math>. |
* Integration with NECI code (mainly qmc* subroutines, plus antisymint.F). NECI code resides in the NECI subdirectory. |
* Integration with NECI code (mainly qmc* subroutines, plus antisymint.F). NECI code resides in the NECI subdirectory. |
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Current work focuses on the implementation of the above with k-point sampling. |
Current work focuses on the implementation of the above with k-point sampling. |
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| − | --[[User:jss43|james]] 14: |
+ | --[[User:jss43|james]] 14:22, 14 December 2006 (GMT) |
= Input file options = |
= Input file options = |
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Many additional options are now available in the local code. These are covered in the LOCAL_MODS file in the repository and in [[CPMDInput]]. |
Many additional options are now available in the local code. These are covered in the LOCAL_MODS file in the repository and in [[CPMDInput]]. |
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| − | --[[User:jss43|james]] 14: |
+ | --[[User:jss43|james]] 14:22, 14 December 2006 (GMT) |
= Technical tricks = |
= Technical tricks = |
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Latest revision as of 12:03, 31 January 2007
Local Modifications
Local modifications to CPMD:
- &QMC and &SYM sections to the input file.
- Calculate symmetry of the states.
- Compute integrals of the type <math>\langle i|v_{xc}|j \rangle</math> and <math>\langle ij|kl \rangle</math>.
- Integration with NECI code (mainly qmc* subroutines, plus antisymint.F). NECI code resides in the NECI subdirectory.
Current work focuses on the implementation of the above with k-point sampling.
--james 14:22, 14 December 2006 (GMT)
Input file options
Many additional options are now available in the local code. These are covered in the LOCAL_MODS file in the repository and in CPMDInput.
--james 14:22, 14 December 2006 (GMT)
Technical tricks
Please add!