raman activities with adjustable wavelength and T #967
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Signed-off-by: benbaed <[email protected]>
Signed-off-by: albert <[email protected]>
| @@ -1778,6 +1778,18 @@ subroutine parseArguments(env, args, inputFile, paramFile, lgrad, & | |||
| case ('--alpha') | |||
| call set_elprop('alpha') | |||
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| case ('--raman') | |||
| call set_elprop('raman') | |||
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In the current state, only the electrical property is set to alpha (via redirect raman), but no Hessian calculation is conducted. I.e., no frequencies (and intensities) will be available.
One could add this easily via a call similar to: call set_runtyp('hess').
| @@ -1778,6 +1778,18 @@ subroutine parseArguments(env, args, inputFile, paramFile, lgrad, & | |||
| case ('--alpha') | |||
| call set_elprop('alpha') | |||
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| case ('--raman') | |||
| call set_elprop('raman') | |||
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Similar to the comment above, a switch to turn on PTB should be added:
call set_exttyp('ptb')
if (.not. get_xtb_feature('tblite')) then
call ptb_feature_not_implemented(env)
return
endif
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The intended principle behind --raman is in my opinion the combination of the flags --ptb --hess --alpha together with Raman-specific options like temperature and frequency of incident light.
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(The automatic redirect to --ptb follows from the fact that PTB is currently the only implemented method capable of calculating polarizabilities.)
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Good idea, but I'd still preserve --ptb as a requirement in case of the Raman implementation with any other tight-binding method.
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Also fine for me. However, it should be checked whether an error is produced if a call like --raman --gfn 2 or similar is used. (Something like: "Raman not implemented with this method".)
Signed-off-by: albert <[email protected]>
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Looks good to me now! |
* raman activities with adjustable wavelength and T Signed-off-by: benbaed <[email protected]> * add raman CLI opts in man page Signed-off-by: albert <[email protected]> * Update set_module.f90 * auto hess + small raman check Signed-off-by: albert <[email protected]> --------- Signed-off-by: benbaed <[email protected]> Signed-off-by: albert <[email protected]> Co-authored-by: albert <[email protected]> Co-authored-by: Marcel Mueller <[email protected]> Signed-off-by: Johannes Gorges <[email protected]>
add
ptbsetupvariablesraman_tempandraman_lambda