差分

このページの2つのバージョン間の差分を表示します。

--- info:dacapo [2018/04/30 10:55] – [get_ados] kimi
+++ info:dacapo [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 136: / 行 136: @@
 dacapo.run processes. This is used for NEBs parallelized over images.
 ==== get_ados ====
+<code python>
 get_ados(self, **kwargs)
+</code>
 attempt at maintaining backward compatibility with get_ados
 returning data
@@ 行 143: / 行 145: @@
 and calc.get_ados(atoms=[],...) should return data
+==== get_ados_data ====
 get_ados_data(self, atoms, orbitals, cutoff, spin)
 get atom projected data
@@ 行 204: / 行 210: @@
   ChargeDensity:Description = "realspace charge density" ;
           ChargeDensity:unit = "-e/A^3" ;
+=== get_charge_mixing ====
 get_charge_mixing(self)
 return charge mixing parameters
+==== get_convergence ====
 get_convergence(self)
 return convergence settings for Dacapo
+==== get_debug ====
 get_debug(self)
 Return the python logging level
+==== get_decoupling ====
 get_decoupling(self)
 return the electrostatic decoupling parameters
+==== get_dipole ====
 get_dipole(self)
 return dictionary of parameters if the DipoleCorrection was used
+==== get_dipole_moment ====
 get_dipole_moment(self, atoms=None)
 return dipole moment of unit cell
@@ 行 248: / 行 260: @@
 minimization algorithms
 get_electronic_temperature = get_ft(self)
+==== get_electrostatic_potential ====
 get_electrostatic_potential(self, spin=0)
 get electrostatic potential
@@ 行 260: / 行 273: @@
              Description = "realspace local effective potential" ;
              unit = "eV" ;
+==== get_ensemble_coefficients ====
 get_ensemble_coefficients(self)
 returns exchange correlation ensemble coefficients
+==== get_esp ====
 get_esp = get_electrostatic_potential(self, spin=0)
 get_external_dipole(self)
 return the External dipole settings
+==== get_extpot ====
 get_extpot(self)
 return the external potential set in teh calculator
+==== get_extracharge ====
 get_extracharge(self)
 Return the extra charge set in teh calculator
+==== get_fermi_level ====
 get_fermi_level(self)
 return Fermi level
+==== get_fftgrid ====
 get_fftgrid(self)
 return soft and hard fft grids
+==== get_fixmagmom ====
 get_fixmagmom(self)
 returns the value of FixedMagneticMoment
+==== get_forces  ====
 get_forces(self, atoms=None)
 Calculate atomic forces
+==== get_ft ====
 get_ft(self)
 return the FermiTemperature used in the calculation
+==== get_ibz_k_points ====
 get_ibz_k_points = get_ibz_kpoints(self)
+==== get_ibz_kpoints ====
 get_ibz_kpoints(self)
 return list of kpoints in the irreducible brillouin zone
+==== get_k_point_weights ====
 get_k_point_weights(self)
 return the weights on the IBZ kpoints
+==== get_kpts ====
 get_kpts(self)
 return the BZ kpts
+==== get_kpts_type ====
 get_kpts_type(self)
 return the kpt grid type
+==== get_magnetic_moment ====
 get_magnetic_moment(self, atoms=None)
 calculates the magnetic moment (Bohr-magnetons) of the supercell
+==== get_magnetic_moments ====
 get_magnetic_moments(self, atoms=None)
 return magnetic moments on each atom after the calculation is
 run
+==== get_mdos ====
 get_mdos(self)
 return multicentered projected dos parameters
+==== get_mdos_data====
 get_mdos_data(self, spin=0, cutoffradius='infinite')
 returns data from multicentered projection
@@ 行 308: / 行 339: @@
 center on the atom# for label. I do not not know what the
 label refers to.
+==== get_nbands ====
 get_nbands(self)
 return the number of bands used in the calculation