Closed r-masuki closed 1 year ago
Implemented the structural optimization using IFC-renormalization. The new option can be used by setting relax_str != 0 and related inputs. The important functions of the structural optimization are
relax_str != 0
void Scph::exec_scph_relax_cell_coordinate_main(std::complex<double> ****, std::complex<double> ****)
void Scph::exec_QHA_relax_main(std::complex<double> ****, std::complex<double> ****)
void Scph::exec_perturbative_QHA(std::complex<double> ****, std::complex<double> ****)
Implemented the structural optimization using IFC-renormalization. The new option can be used by setting
relax_str != 0and related inputs. The important functions of the structural optimization arevoid Scph::exec_scph_relax_cell_coordinate_main(std::complex<double> ****, std::complex<double> ****)SCPH-based structural optimization.
void Scph::exec_QHA_relax_main(std::complex<double> ****, std::complex<double> ****)QHA-based structural optimization.
void Scph::exec_perturbative_QHA(std::complex<double> ****, std::complex<double> ****)Lowest-order QHA.