Index

_

__call__() (xcquinox.loss.Band_gap_1shot_loss method) (xcquinox.loss.DM_Gap_Loop_loss method) (xcquinox.loss.DM_Gap_loss method) (xcquinox.loss.DM_HoLu_loss method) (xcquinox.loss.E_loss method) (xcquinox.loss.NL_E_loss method) (xcquinox.net.eC method) (xcquinox.net.eX method) (xcquinox.net.GGA_FcNet_s method) (xcquinox.net.GGA_FcNet_sigma method) (xcquinox.net.GGA_FcNet_sigma_UNC method) (xcquinox.net.GGA_FxNet_s method) (xcquinox.net.GGA_FxNet_sigma method) (xcquinox.net.GGA_FxNet_sigma_UNC method) (xcquinox.net.LOB method) (xcquinox.net.MGGA_FxNet_sigma method), [1] (xcquinox.net.MGGA_FxNet_sigma_transform method), [1] (xcquinox.train.Optimizer method) (xcquinox.train.Pretrainer method) (xcquinox.train.xcTrainer method) (xcquinox.utils.eig method) (xcquinox.utils.energy_tot method) (xcquinox.utils.get_fock method) (xcquinox.utils.get_hcore method) (xcquinox.utils.get_rho method) (xcquinox.utils.get_veff method) (xcquinox.utils.make_rdm1 method) (xcquinox.xc.eXC method) (xcquinox.xc.LDA_X method) (xcquinox.xc.PW_C method) (xcquinox.xc.RXCModel_GGA method) (xcquinox.xc.RXCModel_MGGA method)

__init__() (xcquinox.loss.Band_gap_1shot_loss method) (xcquinox.loss.DM_Gap_Loop_loss method) (xcquinox.loss.DM_Gap_loss method) (xcquinox.loss.DM_HoLu_loss method) (xcquinox.loss.E_loss method) (xcquinox.loss.NL_E_loss method) (xcquinox.net.eC method) (xcquinox.net.eX method) (xcquinox.net.GGA_FcNet_s method) (xcquinox.net.GGA_FcNet_sigma method) (xcquinox.net.GGA_FcNet_sigma_UNC method) (xcquinox.net.GGA_FxNet_s method) (xcquinox.net.GGA_FxNet_sigma method) (xcquinox.net.GGA_FxNet_sigma_UNC method) (xcquinox.net.LOB method) (xcquinox.net.MGGA_FxNet_sigma method), [1] (xcquinox.net.MGGA_FxNet_sigma_transform method), [1] (xcquinox.train.Optimizer method) (xcquinox.train.Pretrainer method) (xcquinox.train.xcTrainer method) (xcquinox.utils.eig method) (xcquinox.utils.energy_tot method) (xcquinox.utils.get_fock method) (xcquinox.utils.get_hcore method) (xcquinox.utils.get_rho method) (xcquinox.utils.get_veff method) (xcquinox.utils.make_rdm1 method) (xcquinox.xc.eXC method) (xcquinox.xc.LDA_X method) (xcquinox.xc.PW_C method) (xcquinox.xc.RXCModel_GGA method) (xcquinox.xc.RXCModel_MGGA method)

A

ase_atoms_to_mol() (in module xcquinox.utils), [1]

B

Band_gap_1shot_loss (class in xcquinox.loss)

C

calculate_stats() (in module xcquinox.utils) clear_caches() (xcquinox.train.xcTrainer method)

cnet (xcquinox.xc.RXCModel_GGA attribute) (xcquinox.xc.RXCModel_MGGA attribute) compute_loss_mae() (in module xcquinox.loss)

D

debug (xcquinox.xc.eXC attribute) depth (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

DM_Gap_Loop_loss (class in xcquinox.loss) DM_Gap_loss (class in xcquinox.loss) DM_HoLu_loss (class in xcquinox.loss)

E

E_loss (class in xcquinox.loss) eC (class in xcquinox.net), [1] eig (class in xcquinox.utils), [1] energy_tot (class in xcquinox.utils), [1]

epsilon (xcquinox.xc.eXC attribute) eval_grid_models() (xcquinox.xc.eXC method), [1] eX (class in xcquinox.net), [1] eXC (class in xcquinox.xc), [1] exx_a (xcquinox.xc.eXC attribute)

G

gen_grid_s() (in module xcquinox.utils), [1] generate_network_eval_xc() (in module xcquinox.pyscf) get_descriptors() (xcquinox.xc.eXC method), [1] get_dm_moe() (in module xcquinox.utils), [1] get_fock (class in xcquinox.utils), [1] get_hcore (class in xcquinox.utils), [1] get_net() (in module xcquinox.net) get_rho (class in xcquinox.utils), [1] get_spin() (in module xcquinox.utils), [1] get_veff (class in xcquinox.utils), [1]

get_xcfunc() (in module xcquinox.xc) GGA_FcNet_G (class in xcquinox.net) GGA_FcNet_s (class in xcquinox.net), [1] GGA_FcNet_sigma (class in xcquinox.net), [1] GGA_FcNet_sigma_UNC (class in xcquinox.net), [1] GGA_FxNet_G (class in xcquinox.net) GGA_FxNet_s (class in xcquinox.net), [1] GGA_FxNet_sigma (class in xcquinox.net), [1] GGA_FxNet_sigma_UNC (class in xcquinox.net), [1] grid_models (xcquinox.xc.eXC attribute)

H

heg_model (xcquinox.xc.eXC attribute)

heg_mult (xcquinox.xc.eXC attribute)

L

l_1() (xcquinox.xc.eXC method), [1] l_2() (xcquinox.xc.eXC method), [1] l_3() (xcquinox.xc.eXC method), [1] l_4() (xcquinox.xc.eXC method), [1] lda_c_pw() (in module xcquinox.utils) LDA_X (class in xcquinox.xc), [1] lda_x() (in module xcquinox.utils), [1] level (xcquinox.xc.eXC attribute) limit (xcquinox.net.LOB attribute) load_xcquinox_model() (in module xcquinox.net) LOB (class in xcquinox.net), [1] lob (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) lob_lim (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

lobf (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute) loge (xcquinox.xc.eXC attribute) lower_rho_cutoff (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

M

make_net() (in module xcquinox.net) make_rdm1 (class in xcquinox.utils), [1] make_step() (xcquinox.train.Optimizer method) (xcquinox.train.Pretrainer method) (xcquinox.train.xcTrainer method) make_xcfunc() (in module xcquinox.xc) MGGA_FcNet_sigma (class in xcquinox.net) MGGA_FcNet_sigma_transform (class in xcquinox.net)

MGGA_FxNet_sigma (class in xcquinox.net), [1], [2] MGGA_FxNet_sigma_transform (class in xcquinox.net), [1], [2] model_mult (xcquinox.xc.eXC attribute) module xcquinox xcquinox.net xcquinox.utils xcquinox.xc

N

n_hidden (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) n_input (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) name (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute) net (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

nl_4() (xcquinox.xc.eXC method), [1] NL_E_loss (class in xcquinox.loss) nlend_i (xcquinox.xc.eXC attribute) nlstart_i (xcquinox.xc.eXC attribute) nodes (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

O

Optimizer (class in xcquinox.train)

P

pad_array() (in module xcquinox.utils), [1] pad_array_list() (in module xcquinox.utils), [1] PBE_Fc() (in module xcquinox.utils), [1] PBE_Fx() (in module xcquinox.utils), [1] Pretrainer (class in xcquinox.train) pw91_correlation_energy_density() (in module xcquinox.utils), [1]

pw92c() (in module xcquinox.utils), [1] pw92c_unpolarized() (in module xcquinox.utils), [1] pw92c_unpolarized_scalar() (in module xcquinox.utils) PW_C (class in xcquinox.xc), [1] pw_model (xcquinox.xc.eXC attribute) pw_mult (xcquinox.xc.eXC attribute)

R

RXCModel_GGA (class in xcquinox.xc), [1]

RXCModel_MGGA (class in xcquinox.xc), [1]

S

s_gam (xcquinox.xc.eXC attribute) save_xcquinox_model() (in module xcquinox.net) seed (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) (xcquinox.net.GGA_FcNet_G attribute) (xcquinox.net.GGA_FcNet_s attribute) (xcquinox.net.GGA_FcNet_sigma attribute) (xcquinox.net.GGA_FcNet_sigma_UNC attribute) (xcquinox.net.GGA_FxNet_G attribute) (xcquinox.net.GGA_FxNet_s attribute) (xcquinox.net.GGA_FxNet_sigma attribute) (xcquinox.net.GGA_FxNet_sigma_UNC attribute) (xcquinox.net.MGGA_FcNet_sigma attribute) (xcquinox.net.MGGA_FcNet_sigma_transform attribute) (xcquinox.net.MGGA_FxNet_sigma attribute) (xcquinox.net.MGGA_FxNet_sigma_transform attribute)

shift (xcquinox.net.eX attribute) sig (xcquinox.net.eC attribute) (xcquinox.net.eX attribute) spin_scaling (xcquinox.net.eC attribute) (xcquinox.net.eX attribute)

T

tanh (xcquinox.net.eC attribute) (xcquinox.net.eX attribute)

U

ueg_limit (xcquinox.net.eC attribute) (xcquinox.net.eX attribute)

use (xcquinox.net.eC attribute) (xcquinox.net.eX attribute)

V

verbose (xcquinox.xc.eXC attribute)

vprint() (xcquinox.train.xcTrainer method) (xcquinox.xc.eXC method), [1]

X

xcquinox module xcquinox.net module xcquinox.utils module

xcquinox.xc module xcTrainer (class in xcquinox.train) xnet (xcquinox.xc.RXCModel_GGA attribute) (xcquinox.xc.RXCModel_MGGA attribute)