abacus-develop/source/source_io/read_input_item_other.cpp at develop · pplab/abacus-develop · GitHub

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#include "source_base/global_function.h"

#include "source_base/tool_quit.h"

#include "read_input.h"

#include "read_input_tool.h"

#include <algorithm>

#include <cstring>

#include <iostream>

namespace ModuleIO

{

void ReadInput::item_others()

{

// non-collinear spin-constrained

{

Input_Item item("sc_mag_switch");

item.annotation = "switch to control spin-constrained DFT";

read_sync_bool(input.sc_mag_switch);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.sc_mag_switch)

{

ModuleBase::WARNING_QUIT("ReadInput",

"This feature is not stable yet and might lead to "

"erroneous results.\n"

" Please wait for the official release version.");

// if (para.input.nspin != 4 && para.input.nspin != 2)

// {

// ModuleBase::WARNING_QUIT("ReadInput", "nspin must be 2 or

// 4 when sc_mag_switch > 0");

// }

// if (para.input.calculation != "scf")

// {

// ModuleBase::WARNING_QUIT("ReadInput", "calculation must

// be scf when sc_mag_switch > 0");

// }

// if (para.input.nupdown > 0.0)

// {

// ModuleBase::WARNING_QUIT("ReadInput", "nupdown should not

// be set when sc_mag_switch > 0");

// }

}

};

this->add_item(item);

}

{

Input_Item item("decay_grad_switch");

item.annotation = "switch to control gradient break condition";

read_sync_bool(input.decay_grad_switch);

this->add_item(item);

}

{

Input_Item item("sc_thr");

item.annotation = "Convergence criterion of spin-constrained iteration (RMS) in uB";

read_sync_double(input.sc_thr);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.sc_thr < 0)

{

ModuleBase::WARNING_QUIT("ReadInput", "sc_thr must >= 0");

}

};

this->add_item(item);

}

{

Input_Item item("nsc");

item.annotation = "Maximal number of spin-constrained iteration";

read_sync_int(input.nsc);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.nsc <= 0)

{

ModuleBase::WARNING_QUIT("ReadInput", "nsc must > 0");

}

};

this->add_item(item);

}

{

Input_Item item("nsc_min");

item.annotation = "Minimum number of spin-constrained iteration";

read_sync_int(input.nsc_min);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.nsc_min <= 0)

{

ModuleBase::WARNING_QUIT("ReadInput", "nsc_min must > 0");

}

};

this->add_item(item);

}

{

Input_Item item("sc_scf_nmin");

item.annotation = "Minimum number of outer scf loop before "

"initializing lambda loop";

read_sync_int(input.sc_scf_nmin);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.sc_scf_nmin < 2)

{

ModuleBase::WARNING_QUIT("ReadInput", "sc_scf_nmin must >= 2");

}

};

this->add_item(item);

}

{

Input_Item item("alpha_trial");

item.annotation = "Initial trial step size for lambda in eV/uB^2";

read_sync_double(input.alpha_trial);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.alpha_trial <= 0)

{

ModuleBase::WARNING_QUIT("ReadInput", "alpha_trial must > 0");

}

};

this->add_item(item);

}

{

Input_Item item("sccut");

item.annotation = "Maximal step size for lambda in eV/uB";

read_sync_double(input.sccut);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.sccut <= 0)

{

ModuleBase::WARNING_QUIT("ReadInput", "sccut must > 0");

}

};

this->add_item(item);

}

{

Input_Item item("sc_drop_thr");

item.annotation = "Convergence criterion ratio of lambda iteration in Spin-constrained DFT";

read_sync_double(input.sc_drop_thr);

this->add_item(item);

}

{

Input_Item item("sc_scf_thr");

item.annotation = "Density error threshold for inner loop of spin-constrained SCF";

read_sync_double(input.sc_scf_thr);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.sc_scf_thr <= 0.0)

{

ModuleBase::WARNING_QUIT("ReadInput", "sc_scf_thr must > 0.0");

}

};

this->add_item(item);

}

// Quasiatomic Orbital analysis

{

Input_Item item("qo_switch");

item.annotation = "switch to control quasiatomic orbital analysis";

read_sync_bool(input.qo_switch);

this->add_item(item);

}

{

Input_Item item("qo_basis");

item.annotation = "type of QO basis function: hydrogen: hydrogen-like "

"basis, pswfc: read basis from pseudopotential";

read_sync_string(input.qo_basis);

this->add_item(item);

}

{

Input_Item item("qo_thr");

item.annotation = "accuracy for evaluating cutoff radius of QO basis function";

read_sync_double(input.qo_thr);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.qo_thr > 1e-6)

{

ModuleBase::WARNING("ReadInput",

"too high the convergence threshold might "

"yield unacceptable result");

}

};

this->add_item(item);

}

{

Input_Item item("qo_strategy");

item.annotation = "strategy to generate generate radial orbitals";

item.read_value = [](const Input_Item& item, Parameter& para) {

size_t count = item.get_size();

for (int i = 0; i < count; i++)

{

para.input.qo_strategy.push_back(item.str_values[i]);

}

};

item.reset_value = [](const Input_Item& item, Parameter& para) {

if (para.input.qo_strategy.size() != para.input.ntype)

{

if (para.input.qo_strategy.size() == 1)

{

para.input.qo_strategy.resize(para.input.ntype, para.input.qo_strategy[0]);

}

else

{

std::string default_strategy;

if (para.input.qo_basis == "hydrogen")

{

default_strategy = "energy-valence";

}

else if ((para.input.qo_basis == "pswfc") || (para.input.qo_basis == "szv"))

{

default_strategy = "all";

}

else

{

ModuleBase::WARNING_QUIT("ReadInput",

"When setting default values for qo_strategy, "

"unexpected/unknown "

"qo_basis is found. Please check it.");

}

para.input.qo_strategy.resize(para.input.ntype, default_strategy);

}

};

sync_stringvec(input.qo_strategy, para.input.ntype, "all");

this->add_item(item);

}

{

Input_Item item("qo_screening_coeff");

item.annotation = "rescale the shape of radial orbitals";

item.read_value = [](const Input_Item& item, Parameter& para) {

size_t count = item.get_size();

for (int i = 0; i < count; i++)

{

para.input.qo_screening_coeff.push_back(std::stod(item.str_values[i]));

}

};

item.reset_value = [](const Input_Item& item, Parameter& para) {

if (!item.is_read())

{

return;

}

if (para.input.qo_screening_coeff.size() != para.input.ntype)

{

if (para.input.qo_basis == "pswfc")

{

double default_screening_coeff

= (para.input.qo_screening_coeff.size() == 1) ? para.input.qo_screening_coeff[0] : 0.1;

para.input.qo_screening_coeff.resize(para.input.ntype, default_screening_coeff);

}

else

{

ModuleBase::WARNING_QUIT("ReadInput",

"qo_screening_coeff should have the same number of "

"elements as ntype");

}

};

item.check_value = [](const Input_Item& item, const Parameter& para) {

for (auto screen_coeff: para.input.qo_screening_coeff)

{

if (screen_coeff < 0)

{

ModuleBase::WARNING_QUIT("ReadInput",

"screening coefficient must >= 0 "

"to tune the pswfc decay");

}

if (std::fabs(screen_coeff) < 1e-6)

{

ModuleBase::WARNING_QUIT("ReadInput",

"every low screening coefficient might yield very high "

"computational cost");

}

};

sync_doublevec(input.qo_screening_coeff, para.input.ntype, 0.1);

this->add_item(item);

}

// PEXSI

{

Input_Item item("pexsi_npole");

item.annotation = "Number of poles in expansion";

read_sync_int(input.pexsi_npole);

this->add_item(item);

}

{

Input_Item item("pexsi_inertia");

item.annotation = "Whether inertia counting is used at the very "

"beginning of PEXSI process";

read_sync_bool(input.pexsi_inertia);

this->add_item(item);

}

{

Input_Item item("pexsi_nmax");

item.annotation = "Maximum number of PEXSI iterations after each "

"inertia counting procedure";

read_sync_int(input.pexsi_nmax);

this->add_item(item);

}

{

Input_Item item("pexsi_comm");

item.annotation = "Whether to construct PSelInv communication pattern";

read_sync_bool(input.pexsi_comm);

this->add_item(item);

}

{

Input_Item item("pexsi_storage");

item.annotation = "Storage space used by the Selected Inversion "

"algorithm for symmetric matrices";

read_sync_bool(input.pexsi_storage);

this->add_item(item);

}

{

Input_Item item("pexsi_ordering");

item.annotation = "Ordering strategy for factorization and selected inversion";

read_sync_int(input.pexsi_ordering);

this->add_item(item);

}

{

Input_Item item("pexsi_row_ordering");

item.annotation = "Row permutation strategy for factorization and "

"selected inversion, 0: NoRowPerm, 1: LargeDiag";

read_sync_int(input.pexsi_row_ordering);

this->add_item(item);

}

{

Input_Item item("pexsi_nproc");

item.annotation = "Number of processors for parmetis";

read_sync_int(input.pexsi_nproc);

this->add_item(item);

}

{

Input_Item item("pexsi_symm");

item.annotation = "Matrix symmetry";

read_sync_bool(input.pexsi_symm);

this->add_item(item);

}

{

Input_Item item("pexsi_trans");

item.annotation = "Whether to transpose";

read_sync_bool(input.pexsi_trans);

this->add_item(item);

}

{

Input_Item item("pexsi_method");

item.annotation = "pole expansion method, 1: Cauchy Contour Integral, "

"2: Moussa optimized method";

read_sync_int(input.pexsi_method);

this->add_item(item);

}

{

Input_Item item("pexsi_nproc_pole");

item.annotation = "Number of processes used by each pole";

read_sync_int(input.pexsi_nproc_pole);

this->add_item(item);

}

{

Input_Item item("pexsi_temp");

item.annotation = "Temperature, in the same unit as H";

read_sync_double(input.pexsi_temp);

this->add_item(item);

}

{

Input_Item item("pexsi_gap");

item.annotation = "Spectral gap";

read_sync_double(input.pexsi_gap);

this->add_item(item);

}

{

Input_Item item("pexsi_delta_e");

item.annotation = "An upper bound for the spectral radius of S^{-1} H";

read_sync_double(input.pexsi_delta_e);

this->add_item(item);

}

{

Input_Item item("pexsi_mu_lower");

item.annotation = "Initial guess of lower bound for mu";

read_sync_double(input.pexsi_mu_lower);

this->add_item(item);

}

{

Input_Item item("pexsi_mu_upper");

item.annotation = "Initial guess of upper bound for mu";

read_sync_double(input.pexsi_mu_upper);

this->add_item(item);

}

{

Input_Item item("pexsi_mu");

item.annotation = "Initial guess for mu (for the solver)";

read_sync_double(input.pexsi_mu);

this->add_item(item);

}

{

Input_Item item("pexsi_mu_thr");

item.annotation = "Stopping criterion in terms of the chemical "

"potential for the inertia counting procedure";

read_sync_double(input.pexsi_mu_thr);

this->add_item(item);

}

{

Input_Item item("pexsi_mu_expand");

item.annotation = "If the chemical potential is not in the initial "

"interval, the interval is expanded by "

"muInertiaExpansion";

read_sync_double(input.pexsi_mu_expand);

this->add_item(item);

}

{

Input_Item item("pexsi_mu_guard");

item.annotation = "Safe guard criterion in terms of the chemical potential to "

"reinvoke the inertia counting procedure";

read_sync_double(input.pexsi_mu_guard);

this->add_item(item);

}

{

Input_Item item("pexsi_elec_thr");

item.annotation = "Stopping criterion of the PEXSI iteration in terms "

"of the number of electrons compared to "

"numElectronExact";

read_sync_double(input.pexsi_elec_thr);

this->add_item(item);

}

{

Input_Item item("pexsi_zero_thr");

item.annotation = "if the absolute value of matrix element is less "

"than ZERO_Limit, it will be considered as 0";

read_sync_double(input.pexsi_zero_thr);

this->add_item(item);

}

// Only for Test

{

Input_Item item("out_alllog");

item.annotation = "output information for each processor, when parallel";

read_sync_bool(input.out_alllog);

this->add_item(item);

}

{

Input_Item item("nurse");

item.annotation = "for coders";

read_sync_int(input.nurse);

this->add_item(item);

}

{

Input_Item item("t_in_h");

item.annotation = "calculate the kinetic energy or not";

read_sync_bool(input.t_in_h);

this->add_item(item);

}

{

Input_Item item("vl_in_h");

item.annotation = "calculate the local potential or not";

read_sync_bool(input.vl_in_h);

this->add_item(item);

}

{

Input_Item item("vnl_in_h");

item.annotation = "calculate the nonlocal potential or not";

read_sync_bool(input.vnl_in_h);

this->add_item(item);

}

{

Input_Item item("vh_in_h");

item.annotation = "calculate the hartree potential or not";

read_sync_bool(input.vh_in_h);

this->add_item(item);

}

{

Input_Item item("vion_in_h");

item.annotation = "calculate the local ionic potential or not";

read_sync_bool(input.vion_in_h);

this->add_item(item);

}

{

Input_Item item("test_force");

item.annotation = "test the force";

read_sync_bool(input.test_force);

this->add_item(item);

}

{

Input_Item item("test_stress");

item.annotation = "test the stress";

read_sync_bool(input.test_stress);

this->add_item(item);

}

{

Input_Item item("test_skip_ewald");

item.annotation = "whether to skip ewald";

read_sync_bool(input.test_skip_ewald);

this->add_item(item);

}

{

Input_Item item("ri_hartree_benchmark");

item.annotation = "whether to use the RI approximation for the Hartree term in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style)";

read_sync_string(input.ri_hartree_benchmark);

this->add_item(item);

}

{

Input_Item item("aims_nbasis");

item.annotation = "the number of basis functions for each atom type used in FHI-aims (for benchmark)";

item.read_value = [](const Input_Item& item, Parameter& para) {

size_t count = item.get_size();

for (int i = 0; i < count; i++)

{

para.input.aims_nbasis.push_back(std::stod(item.str_values[i]));

}

};

sync_intvec(input.aims_nbasis, para.input.aims_nbasis.size(), 0);

this->add_item(item);

}

// RDMFT, added by jghan, 2024-10-16

{

Input_Item item("rdmft");

item.annotation = "whether to perform rdmft calculation, default is false";

read_sync_bool(input.rdmft);

this->add_item(item);

item.check_value = [](const Input_Item& item, const Parameter& para) {

if (para.input.rdmft && para.input.nspin == 4)

{

ModuleBase::WARNING_QUIT("ReadInput", "rdmft is not available for nspin = 4");

}

};

}

{

Input_Item item("rdmft_power_alpha");

item.annotation = "the alpha parameter of power-functional, g(occ_number) = occ_number^alpha"

" used in exx-type functionals such as muller and power";

read_sync_double(input.rdmft_power_alpha);

item.reset_value = [](const Input_Item& item, Parameter& para) {

if( para.input.dft_functional == "hf" || para.input.dft_functional == "pbe0" )

{

para.input.rdmft_power_alpha = 1.0;

}

else if( para.input.dft_functional == "muller" )

{

para.input.rdmft_power_alpha = 0.5;

}

};

item.check_value = [](const Input_Item& item, const Parameter& para) {

if( (para.input.rdmft_power_alpha < 0) || (para.input.rdmft_power_alpha > 1) )

{

ModuleBase::WARNING_QUIT("ReadInput", "rdmft_power_alpha should be greater than 0.0 and less than 1.0");

}

};

this->add_item(item);

}

// EXX PW by rhx0820, 2025-03-10

{

Input_Item item("exxace");

item.annotation = "whether to perform ace calculation in exxpw";

read_sync_bool(input.exxace);

this->add_item(item);

}

{

Input_Item item("exx_gamma_extrapolation");

item.annotation = "whether to perform gamma extrapolation in exxpw";

read_sync_bool(input.exx_gamma_extrapolation);

this->add_item(item);

}

} // namespace ModuleIO

abacus-develop/source/source_io/read_input_item_other.cpp at develop · pplab/abacus-develop · GitHub

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