Electrostatic correction of Makov-Payne type

[kluonju]

With the help of codex, I have included the correction of Markov-Payne type for non-neutral isolated system. One can activate this function with assume_isolated mp and by default it is set none.

Note: this will only work with cubic system so far and we need to specify the lattice type using something like latname sc . This has been tested on LiH with fractional charge.

Further implementation on Martyna-Tuckerman type would be nice to have, which does not have such limitation.

[Copilot]

Pull request overview

Adds an isolated-supercell electrostatic correction option (Makov–Payne) for non-neutral systems, wired into the energy evaluation path and exposed via a new assume_isolated input keyword.

Changes:

• Introduces assume_isolated input parameter (default none) with Makov–Payne options and cubic-lattice validation.
• Implements Makov–Payne correction (+ optional corrected vacuum-level estimate) and integrates it into ElecState total-energy accounting via a new fenergy::correction_el term.
• Updates build/test targets and adds a Potential accessor to retrieve the associated UnitCell.

Reviewed changes

Copilot reviewed 11 out of 11 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
source/source_io/module_parameter/read_input_item_system.cpp	Adds assume_isolated input item, documentation, normalization, and validation.
source/source_io/module_parameter/input_parameter.h	Adds Input_para::assume_isolated with default none.
source/source_estate/elecstate_energy.cpp	Computes and applies Makov–Payne correction during energy evaluation.
source/source_estate/makov_payne.h	Declares Makov–Payne correction API and result struct.
source/source_estate/makov_payne.cpp	Implements Makov–Payne correction and vacuum-level estimation.
source/source_estate/fp_energy.h	Adds correction_el energy component.
source/source_estate/fp_energy.cpp	Includes correction_el in totals/clearing/printing.
source/source_estate/module_pot/potential_new.h	Adds Potential::get_ucell() accessor.
source/source_estate/CMakeLists.txt	Adds makov_payne.cpp to estate objects.
source/Makefile.Objects	Adds makov_payne.o to estate object list.
source/source_estate/test/CMakeLists.txt	Updates MODULE_ESTATE_elecstate_energy test linkage/sources for new symbols.

Comments suppressed due to low confidence (2)

source/source_estate/elecstate_energy.cpp:365

• This Makov–Payne block recomputes a full Hartree potential (H_Hartree_pw::v_hartree) and the correction every time cal_energies() is called. In the main SCF loop cal_energies(1) and cal_energies(2) are both called, so this work will be duplicated each iteration. Suggest computing/caching the correction once per potential update (or at least only in one of the two calls) and reusing it for the other energy functional.

    if (PARAM.inp.assume_isolated == "makov-payne")
    {
        const UnitCell* ucell = this->pot->get_ucell();
        if (ucell == nullptr || this->charge == nullptr || this->charge->rhopw == nullptr)
        {
            ModuleBase::WARNING_QUIT("ElecState::cal_energies",
                                     "Makov-Payne correction requires an initialized unit cell and charge density.");
        }
        std::vector<double> v_elecstat;
        const double* v_elecstat_ptr = nullptr;
        {
            ModuleBase::matrix vh(PARAM.inp.nspin, this->charge->rhopw->nrxx);
            vh = elecstate::H_Hartree_pw::v_hartree(*ucell, this->charge->rhopw, PARAM.inp.nspin, this->charge->rho);
            v_elecstat.assign(this->charge->rhopw->nrxx, 0.0);
            const double* v_fixed = this->pot->get_fixed_v();
            for (int ir = 0; ir < this->charge->rhopw->nrxx; ++ir)
            {
                v_elecstat[ir] = vh(0, ir) + v_fixed[ir];
            }
            v_elecstat_ptr = v_elecstat.data();
        }

source/source_estate/elecstate_energy.cpp:371

• The new Makov–Payne execution path (including acceptance of assume_isolated = mp/m-p/makov-payne and the actual correction applied to f_en.correction_el) is not covered by unit tests. Since source/source_estate/test/elecstate_energy_test.cpp already tests cal_energies(), please add at least one test that enables Makov–Payne and asserts that correction_el is non-zero/expected (and that the code path does not error for a supported cubic latname).

    if (PARAM.inp.assume_isolated == "makov-payne")
    {
        const UnitCell* ucell = this->pot->get_ucell();
        if (ucell == nullptr || this->charge == nullptr || this->charge->rhopw == nullptr)
        {
            ModuleBase::WARNING_QUIT("ElecState::cal_energies",
                                     "Makov-Payne correction requires an initialized unit cell and charge density.");
        }
        std::vector<double> v_elecstat;
        const double* v_elecstat_ptr = nullptr;
        {
            ModuleBase::matrix vh(PARAM.inp.nspin, this->charge->rhopw->nrxx);
            vh = elecstate::H_Hartree_pw::v_hartree(*ucell, this->charge->rhopw, PARAM.inp.nspin, this->charge->rho);
            v_elecstat.assign(this->charge->rhopw->nrxx, 0.0);
            const double* v_fixed = this->pot->get_fixed_v();
            for (int ir = 0; ir < this->charge->rhopw->nrxx; ++ir)
            {
                v_elecstat[ir] = vh(0, ir) + v_fixed[ir];
            }
            v_elecstat_ptr = v_elecstat.data();
        }
        this->f_en.correction_el = makov_payne_correction(*ucell, *this->charge, v_elecstat_ptr).total;
    }
    else
    {
        this->f_en.correction_el = 0.0;
    }

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