info:dacapo
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。
両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン | ||
info:dacapo [2018/04/30 10:49] – 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. | dacapo.run processes. This is used for NEBs parallelized over images. | ||
==== get_ados ==== | ==== get_ados ==== | ||
+ | <code python> | ||
get_ados(self, | get_ados(self, | ||
+ | </ | ||
attempt at maintaining backward compatibility with get_ados | attempt at maintaining backward compatibility with get_ados | ||
returning data | returning data | ||
行 143: | 行 145: | ||
and calc.get_ados(atoms=[], | and calc.get_ados(atoms=[], | ||
+ | |||
+ | ==== get_ados_data ==== | ||
+ | |||
+ | |||
get_ados_data(self, | get_ados_data(self, | ||
get atom projected data | get atom projected data | ||
行 167: | 行 173: | ||
returns (egrid, ados) | returns (egrid, ados) | ||
egrid has the fermi level at 0 eV | egrid has the fermi level at 0 eV | ||
+ | ==== get_all_eigenvalues ==== | ||
get_all_eigenvalues(self, | get_all_eigenvalues(self, | ||
return all the eigenvalues at all the kpoints for a spin. | return all the eigenvalues at all the kpoints for a spin. | ||
行 174: | 行 181: | ||
spin : integer | spin : integer | ||
which spin the eigenvalues are for | which spin the eigenvalues are for | ||
+ | ==== get_ascii_debug ==== | ||
get_ascii_debug(self) | get_ascii_debug(self) | ||
Return the debug settings in Dacapo | Return the debug settings in Dacapo | ||
+ | ==== get_atoms ==== | ||
get_atoms(self) | get_atoms(self) | ||
return the atoms attached to a calculator() | return the atoms attached to a calculator() | ||
+ | ==== get_bz_k_points ==== | ||
get_bz_k_points(self) | get_bz_k_points(self) | ||
return list of kpoints in the Brillouin zone | return list of kpoints in the Brillouin zone | ||
+ | ==== get_calculate_stress ==== | ||
get_calculate_stress(self) | get_calculate_stress(self) | ||
return whether stress is calculated or not | return whether stress is calculated or not | ||
+ | ==== get_cd ==== | ||
get_cd = get_charge_density(self, | get_cd = get_charge_density(self, | ||
+ | ==== get_charge_density ==== | ||
get_charge_density(self, | get_charge_density(self, | ||
return x, | return x, | ||
行 197: | 行 210: | ||
ChargeDensity: | ChargeDensity: | ||
ChargeDensity: | ChargeDensity: | ||
+ | === get_charge_mixing ==== | ||
get_charge_mixing(self) | get_charge_mixing(self) | ||
return charge mixing parameters | return charge mixing parameters | ||
+ | ==== get_convergence ==== | ||
get_convergence(self) | get_convergence(self) | ||
return convergence settings for Dacapo | return convergence settings for Dacapo | ||
+ | ==== get_debug ==== | ||
get_debug(self) | get_debug(self) | ||
Return the python logging level | Return the python logging level | ||
+ | ==== get_decoupling ==== | ||
get_decoupling(self) | get_decoupling(self) | ||
return the electrostatic decoupling parameters | return the electrostatic decoupling parameters | ||
+ | ==== get_dipole ==== | ||
get_dipole(self) | get_dipole(self) | ||
return dictionary of parameters if the DipoleCorrection was used | return dictionary of parameters if the DipoleCorrection was used | ||
+ | ==== get_dipole_moment ==== | ||
get_dipole_moment(self, | get_dipole_moment(self, | ||
return dipole moment of unit cell | return dipole moment of unit cell | ||
行 241: | 行 260: | ||
minimization algorithms | minimization algorithms | ||
get_electronic_temperature = get_ft(self) | get_electronic_temperature = get_ft(self) | ||
+ | ==== get_electrostatic_potential ==== | ||
get_electrostatic_potential(self, | get_electrostatic_potential(self, | ||
get electrostatic potential | get electrostatic potential | ||
行 253: | 行 273: | ||
| | ||
unit = " | unit = " | ||
+ | ==== get_ensemble_coefficients ==== | ||
get_ensemble_coefficients(self) | get_ensemble_coefficients(self) | ||
returns exchange correlation ensemble coefficients | returns exchange correlation ensemble coefficients | ||
+ | ==== get_esp ==== | ||
get_esp = get_electrostatic_potential(self, | get_esp = get_electrostatic_potential(self, | ||
get_external_dipole(self) | get_external_dipole(self) | ||
return the External dipole settings | return the External dipole settings | ||
+ | ==== get_extpot ==== | ||
get_extpot(self) | get_extpot(self) | ||
return the external potential set in teh calculator | return the external potential set in teh calculator | ||
+ | ==== get_extracharge ==== | ||
get_extracharge(self) | get_extracharge(self) | ||
Return the extra charge set in teh calculator | Return the extra charge set in teh calculator | ||
+ | ==== get_fermi_level ==== | ||
get_fermi_level(self) | get_fermi_level(self) | ||
return Fermi level | return Fermi level | ||
+ | ==== get_fftgrid ==== | ||
get_fftgrid(self) | get_fftgrid(self) | ||
return soft and hard fft grids | return soft and hard fft grids | ||
+ | ==== get_fixmagmom ==== | ||
get_fixmagmom(self) | get_fixmagmom(self) | ||
returns the value of FixedMagneticMoment | returns the value of FixedMagneticMoment | ||
+ | ==== get_forces | ||
get_forces(self, | get_forces(self, | ||
Calculate atomic forces | Calculate atomic forces | ||
+ | ==== get_ft ==== | ||
get_ft(self) | get_ft(self) | ||
return the FermiTemperature used in the calculation | return the FermiTemperature used in the calculation | ||
+ | ==== get_ibz_k_points ==== | ||
get_ibz_k_points = get_ibz_kpoints(self) | get_ibz_k_points = get_ibz_kpoints(self) | ||
+ | ==== get_ibz_kpoints ==== | ||
get_ibz_kpoints(self) | get_ibz_kpoints(self) | ||
return list of kpoints in the irreducible brillouin zone | return list of kpoints in the irreducible brillouin zone | ||
+ | ==== get_k_point_weights ==== | ||
get_k_point_weights(self) | get_k_point_weights(self) | ||
return the weights on the IBZ kpoints | return the weights on the IBZ kpoints | ||
+ | ==== get_kpts ==== | ||
get_kpts(self) | get_kpts(self) | ||
return the BZ kpts | return the BZ kpts | ||
+ | ==== get_kpts_type ==== | ||
get_kpts_type(self) | get_kpts_type(self) | ||
return the kpt grid type | return the kpt grid type | ||
+ | ==== get_magnetic_moment ==== | ||
get_magnetic_moment(self, | get_magnetic_moment(self, | ||
calculates the magnetic moment (Bohr-magnetons) of the supercell | calculates the magnetic moment (Bohr-magnetons) of the supercell | ||
+ | ==== get_magnetic_moments ==== | ||
get_magnetic_moments(self, | get_magnetic_moments(self, | ||
return magnetic moments on each atom after the calculation is | return magnetic moments on each atom after the calculation is | ||
run | run | ||
+ | ==== get_mdos ==== | ||
get_mdos(self) | get_mdos(self) | ||
return multicentered projected dos parameters | return multicentered projected dos parameters | ||
+ | ==== get_mdos_data==== | ||
get_mdos_data(self, | get_mdos_data(self, | ||
returns data from multicentered projection | returns data from multicentered projection | ||
行 301: | 行 339: | ||
center on the atom# for label. I do not not know what the | center on the atom# for label. I do not not know what the | ||
label refers to. | label refers to. | ||
+ | ==== get_nbands ==== | ||
get_nbands(self) | get_nbands(self) | ||
return the number of bands used in the calculation | return the number of bands used in the calculation |
info/dacapo.1525052975.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)