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oschuett
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You can fix the precommit errors by running make pretty.
src/hairy_probes.F
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| sum_fermi_fun_sol = probe(np)%alpha * fermi_fun_sol * sum_coeff_sol | ||
| sum_coeff_sol = probe(np)%alpha * sum_coeff_sol | ||
| f = ( sum_fermi_fun_sol + sum_fermi_fun ) / ( sum_coeff_sol + sum_coeff ) |
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My guess would be that the Floating-point exceptions are because sum_coeff_sol + sum_coeff is sometimes zero.
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This PR adds the modules for Hairy Probes (HP) DFT calculations (https://doi.org/10.1021/acs.jpclett.3c03615). HP-DFT is an efficient open-boundary formalism which combines the Hairy Probes (HP) formalism with DFT in the canonical ensemble. Thus, HP-DFT offers a computational efficiency comparable to standard DFT while allowing the introduction of different local Fermi levels in the system, which can be freely chosen.
The PR also includes the necessary files to perform regtests for HP-DFT calculations.