From NWChem
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| 1:35:27 PM PST - Wed, Jan 11th 2017 |
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Dear NWChem developers and users,
I am a beginner of the NWChem.
My purpose is to calculate the field emission current from the surface of the carbon related materials e.g., graphite, graphene or carbon nanotubes using the RT-TDDFT of NWChem under the external electric field.
NWChem has four kinds of field types; kick, gpulse, hpulse, and resonant.
However I would like to use another type of field. This type of field is trapezoidal. It has a rise time from 0 to t1 and a fall time from t2 to t3. The plateau is between t1 and t2.
By the NWChem Manual; Release66:NWchem Documentation, page 165, it is shown that “others would have to be manually coded.”
Now I am searching the examples of the input method of the trapezoidal wave. However I could not find the example.
If anyone has examples or references regarding the input method of trapezoidal wave, please teach me.
Thank you.
Toshiharu Higuchi
Yokohama, Japan
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| 6:12:57 AM PST - Thu, Jan 12th 2017 |
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| That comment means that you would have to modify the source code in order to add a different type of field other than the ones that are specified in the documentation.
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| 3:13:02 PM PST - Thu, Jan 12th 2017 |
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Dr. Sean,
thank you very much for your quickly reply.
I would like to modify the source code in order to add a field of trapezoidal type.
However I do not have an experience to modify the source code.
Is it very difficult?
Thank you.
Toshiharu Higuchi
Yokohama, Japan
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| 5:58:49 AM PST - Fri, Jan 13th 2017 |
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| If you are at least familiar with Fortran, then it should not be too difficult. The part of the code you would need to modify would probably be the rt_tddft_update_fields subroutine in the file $NWCHEM_TOP/src/nwdft/rt_tddft/rtutils/rt_tddft_excite.F
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| 5:43:14 PM PST - Fri, Jan 13th 2017 |
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Dear Dr. Sean,
thank you for your kind reply.
I will try to modify the subroutine.
I am not a familiar with Fortran, so it will take a long time.
Thank you again.
Toshiharu Higuchi
Yokohama, Japan
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