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| pes_transformations [2025/05/22 09:20] – rauhut | pes_transformations [2025/05/22 09:29] (current) – rauhut |
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| * **''NDIMDIP''=//n//** Term after which the $n$-body expansions of the dipole surfaces are truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal than ''NDIM''. | * **''NDIMDIP''=//n//** Term after which the $n$-body expansions of the dipole surfaces are truncated. The default is set to 3. Note that ''NDIMDIP'' has to be lower or equal than ''NDIM''. |
| * **''NDIMPOL''=//n//** Term after which the $n$-body expansions of the polarizability tensor surfaces are truncated. The default is 0. ''NDIMPOL'' has to be lower or equal than ''NDIM'' and must be smaller than 4. | * **''NDIMPOL''=//n//** Term after which the $n$-body expansions of the polarizability tensor surfaces are truncated. The default is 0. ''NDIMPOL'' has to be lower or equal than ''NDIM'' and must be smaller than 4. |
| | * **''NDIMQUAD''=//n//** Term after which the $n$-body expansions of the quadrupole tensor surfaces are truncated. The default is 0. ''NDIMQUAD'' has to be lower or equal than ''NDIM'' and must be smaller than 4. |
| * **''NDIMMU''=//n//** An n-mode expansion of the $\mu$-tensor will be generated and transformed to polynomials up to 3rd order (default). The order can be changed by the integer passed to the ''NDIMMU'' keyword. | * **''NDIMMU''=//n//** An n-mode expansion of the $\mu$-tensor will be generated and transformed to polynomials up to 3rd order (default). The order can be changed by the integer passed to the ''NDIMMU'' keyword. |
| * **''PSUM''=//n//** Maximum number of basis functions to be used within the fits of the surfaces (sum of exponents). | * **''PSUM''=//n//** Maximum number of basis functions to be used within the fits of the surfaces (sum of exponents). |
| ''PSCAL'',//options// | ''PSCAL'',//options// |
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| The 1D potential functions can be scaled by a user-defined factor. This allows to fit potentials to experimentally determined frequencies. | The 1D potential functions can be scaled by user-defined factors. This allows to fit potentials to experimentally determined frequencies. |
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| === Options === | === Options === |
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| * **''MODE''=//n//** This is a mandatory information, which determines the mode to be scaled. | * **''MODE''=//n//** This is a mandatory information, which determines the mode to be scaled. |
| * **''SFAC''=//value//** Scaling factor to be used for the respective mode. | * **''SFAC''=//value//** Scaling factor to be used for the respective mode. |
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| <CODE> | The following example shows the scaling of the three modes of water. |
| pscal,mode=1,sfac=0.99924787 | |
| pscal,mode=2,sfac=0.99850975 | <code> |
| pscal,mode=3,sfac=0.99900217 | {poly |
| </CODE> | pscal,mode=1,sfac=0.99924787 |
| | pscal,mode=2,sfac=0.99850975 |
| | pscal,mode=3,sfac=0.99900217} |
| | </code> |
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