52 lines
2.4 KiB
ReStructuredText
52 lines
2.4 KiB
ReStructuredText
==========================
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The core modules of the QP
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==========================
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*** How are handled the DFT functionals in QP2 ?
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================================================
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The Exchange and Correlation energies/potentials can be accessed by the following providers
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energy_x
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energy_c
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potential_x_alpha_ao
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potential_c_alpha_ao
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potential_x_beta_ao
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potential_c_beta_ao
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These providers are automatically linked to the providers of the actual exchange/correlation energies of a given functional
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through the character keywords
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"exchange_functional"
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"correlation_functional"
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All the providers for the available functionals are in the folder "functionals", with one file "my_functional.irp.f" per functional.
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Ex : if "exchange_functional" == "sr_pbe", then energy_x will contain the exchange correlation functional defined in "functiona/sr_pbe.irp.f", which corresponds to the short-range PBE functional (at the value mu_erf for the range separation parameter)
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*** How to add a new functional in QP2
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======================================
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Creating a new functional and propagating it through the whole QP2 programs is easy as all dependencies are handled by a script.
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To do so, let us assume that the name of your functional is "my_func".
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Then you just have to create the file "my_func.irp.f" in the folder "functional" which shoud contain
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+) if you're adding an exchange functional, then create the provider "energy_x_my_func"
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+) if you're adding a correlation functional, create the provider "energy_c_my_func"
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+) if you want to add the echange potentials, create the providers "potential_x_alpha_ao_my_func", "potential_x_beta_ao_my_func" which are the exchange potentials on the AO basis for the alpha/beta electrons
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+) if you want to add the correlation potentials, create the providers "potential_c_alpha_ao_my_func", "potential_c_beta_ao_my_func" which are the correlation potentials on the AO basis for the alpha/beta electrons
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That's all :)
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Then, when running whatever DFT calculation or accessing/using the providers:
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energy_x
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energy_c
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potential_x_alpha_ao
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potential_c_alpha_ao
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potential_x_beta_ao
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potential_c_beta_ao
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if exchange_functional = mu_func, then you will automatically have access to what you need, such as kohn sham orbital optimization and so on ...
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